From abotello at ipicyt.edu.mx  Sat Mar  1 01:00:05 2008
From: abotello at ipicyt.edu.mx (Andres Botello)
Date: Fri, 29 Feb 2008 18:00:05 -0600
Subject: [Pw_forum] Zn pp problem using ld1.x
Message-ID: <251241210802291600m7f5adf7et3f36d93c815bdab3@mail.gmail.com>

Dear all,

I'm trying to generate a NC pseudopotential for Zinc as described in *PRB 62
8802 (2000) *using ld1.x. However, I get a "too many nodes" message, when
there are not nodes.
I've read in previous posts that changin pseudotype to 1 worked for Ti pp
generation, however, in my case, I get the very same error.

Any help is appreciated.

Regards,
Andr?s.

This is my input:

 &input
   title='Zn',
   zed=30.,
   rel=1,
   iswitch=3,
   config = '[Ar] 3d10 4s1.75 4p0.25'
   lsd = 0,
   latt = 0,
   dft='revPBE',
 /
 &inputp
   pseudotype=2,
   lloc=1,
   file_pseudopw='Zn.rel.revPBE.UPF',
 /
3
3D  3  2 10.00  0.00  2.00 2.00
4S  1  0  1.75  0.00  1.10 1.10
4P  2  1  0.25  0.00  1.10 1.10


This is the message I get:

     --------------------- Generating NC pseudopotential
---------------------


      Generating local pot.: lloc=1, matching radius rcloc =   1.1000


      Wfc   3D  rcut= 2.000  Estimated cut-off energy=       58.77 Ry
      This function has    0 nodes for 0 < r <    2.011
     from compute phi : info #        -1
     negative determinant

         2 ld=   3.629293 f2ae  1.223718 faenor  0.031202

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from gener_pseudo : error #         1
     too many nodes
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


-- 
Andr?s Rafael Botello M?ndez
PhD Student
Advanced Materials Department
IPICyT, Mexico
abotello at ipicyt.edu.mx
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From yrehem at mac.com  Sat Mar  1 05:03:47 2008
From: yrehem at mac.com (Yaser Rehem)
Date: Fri, 29 Feb 2008 20:03:47 -0800
Subject: [Pw_forum] davcio: error # 10 when running projwfc.x
Message-ID: <A4075543-E674-4B94-8B70-3A00AB1CA4E4@mac.com>

Gentlefolk-

Has anyone ever gotten a davcio: error # 10 when running projwfc.x?

I'm trying to do a pDOS calculation as per example 8 in the espresso  
3.2.3, however I'm stuck unable to execute the last step due to the i/ 
o error above.  I've successfully performed pDOS calculations in the  
past when using espresso 3.2.

Currently, I'm running 3.2.3. compiled with g95 and the openmpi on OSX  
10.5.2.  Any ideas here?  I've been stuck on this for some time.

Thank you,

-Yaser Rehem
Rehem Research & Consulting

From akohlmey at cmm.chem.upenn.edu  Sat Mar  1 07:01:23 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Sat, 1 Mar 2008 01:01:23 -0500
Subject: [Pw_forum] davcio: error # 10 when running projwfc.x
In-Reply-To: <A4075543-E674-4B94-8B70-3A00AB1CA4E4@mac.com>
References: <A4075543-E674-4B94-8B70-3A00AB1CA4E4@mac.com>
Message-ID: <7b6913e90802292201p2b376a44j532b2cd5e79092d5@mail.gmail.com>

On Fri, Feb 29, 2008 at 11:03 PM, Yaser Rehem <yrehem at mac.com> wrote:
> Gentlefolk-

hi yaser,

>
>  Has anyone ever gotten a davcio: error # 10 when running projwfc.x?

i didn't, but there are reports in the mailing list archive.

>  I'm trying to do a pDOS calculation as per example 8 in the espresso
>  3.2.3, however I'm stuck unable to execute the last step due to the i/
>  o error above.  I've successfully performed pDOS calculations in the
>  past when using espresso 3.2.
>
>  Currently, I'm running 3.2.3. compiled with g95 and the openmpi on OSX
>  10.5.2.  Any ideas here?  I've been stuck on this for some time.

this kind of message usually appears when some part of QE has
trouble reading a restart or some other intermediate file.
there are a number of possible reasons (error in calculation,
miscompiled executable, bug in code) and it is hard to tell without
having an input. if 3.2 worked for you, you can try compiling 3.2
for this specific calculation.

cheers,
    axel.

>  Thank you,
>
>  -Yaser Rehem
>  Rehem Research & Consulting
>  _______________________________________________
>  Pw_forum mailing list
>  Pw_forum at pwscf.org
>  http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From giannozz at nest.sns.it  Sun Mar  2 18:24:56 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sun, 2 Mar 2008 18:24:56 +0100
Subject: [Pw_forum] davcio: error # 10 when running projwfc.x
In-Reply-To: <A4075543-E674-4B94-8B70-3A00AB1CA4E4@mac.com>
References: <A4075543-E674-4B94-8B70-3A00AB1CA4E4@mac.com>
Message-ID: <0543F73A-4F6F-49B7-85D1-861973CB90F3@nest.sns.it>


On Mar 1, 2008, at 5:03 , Yaser Rehem wrote:

> Has anyone ever gotten a davcio: error # 10 when running projwfc.x?

everyone has. It means that the file you were expecting is not there,
or not as you expect it is

> I'm trying to do a pDOS calculation as per example 8 in the espresso
> 3.2.3, however I'm stuck unable to execute the last step due to the i/
> o error above.  I've successfully performed pDOS calculations in the
> past when using espresso 3.2.

since espresso 3.2.3 == espresso 3.2 + bug fixes, I'll take your  
statement
with a considerable amount of skepticism, unless you try exactly the  
same
sequence of operations in the two cases and find different outcomes.
In such a case, please provide a reproducible example that produces the
error, without taking a week of cpu if possible.

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From sagarambavale at yahoo.co.in  Mon Mar  3 05:24:09 2008
From: sagarambavale at yahoo.co.in (ambavale sagar)
Date: Mon, 3 Mar 2008 09:54:09 +0530 (IST)
Subject: [Pw_forum] complex band calculation
Message-ID: <883922.45028.qm@web94607.mail.in2.yahoo.com>

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From smogunov at sissa.it  Mon Mar  3 09:21:48 2008
From: smogunov at sissa.it (Alexander)
Date: Mon, 3 Mar 2008 09:21:48 +0100
Subject: [Pw_forum] complex band calculation
In-Reply-To: <883922.45028.qm@web94607.mail.in2.yahoo.com>
References: <883922.45028.qm@web94607.mail.in2.yahoo.com>
Message-ID: <200803030921.48326.smogunov@sissa.it>

Dear Sagar Ambavale

>On Monday 03 March 2008 05:24, ambavale sagar wrote:
> hi,
> i m trying to get complex band of al lead described in PRB 70,045417(
> A.Smogunov, A.. D Corso & E. Tosatti). but i can not get complete output.
> i.e. computer runs for long time for calculation at particular point? and
> then the process is killed. i tried various inputs but program stops at the
> same point.

On my PC (with espresso-3.2.3) it  seems to work
and I attach here the output file with few calculated points. 
May be the problem is in the insufficient memory...
I have also changed ewind (1.0) and epsproj (1.d-5).
Before (on my opinion) epsproj was too small (1.d-9).
which did not allow to get advantage from decreasing 
the 2D plane wave basis set. 
Usually it should be from 1.d-5 to 1.d-7.
So my input for pwcond is:

&inputcond
  outdir = '/home/smogunov/tmp/'
  prefixl = 'al_lead'
  band_file = 'bands_al_lead91'
  ikind = 0
  energy0 = 8.d0
  denergy = -0.4d0
  ewind = 1.0
  epsproj = 1.d-5
  delgep = 1.d-10
  cutplot = 3.d0
/
  1
  0.0 0.0 1.0
  40

Hope this helps,
regards, 
Alexander
 

-------------- next part --------------
     Program POST-PROC v.3.2.3  starts ...
     Today is  3Mar2008 at  8:52:47

     nbndx  =    18  nbnd   =    18  natomwfc =    81  npwx   =    8284
     nelec  =  27.00  nkb   =    36  ngl    =     876

===== INPUT FILE containing the left lead =====

     GEOMETRY:

     lattice parameter (a_0)   =      25.0000  a.u.
     the volume                =    3906.2500 (a.u.)^3
     the cross section         =     625.0000 (a.u.)^2
     l of the unit cell        =       0.2500 (a_0)
     number of atoms/cell      =            9
     number of atomic types    =            1

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.0000  0.0000  0.0000 )
               a(2) = (  0.0000  1.0000  0.0000 )
               a(3) = (  0.0000  0.0000  0.2500 )


   Cartesian axes

     site n.     atom                  positions (a_0 units)
          1           Al  tau(  1)=(  0.1250  0.0000  0.2500  )
          2           Al  tau(  2)=(  0.0000  0.1250  0.2500  )
          3           Al  tau(  3)=(  0.2500  0.1250  0.2500  )
          4           Al  tau(  4)=(  0.1250  0.2500  0.2500  )
          5           Al  tau(  5)=(  0.0000  0.0000  0.1250  )
          6           Al  tau(  6)=(  0.2500  0.0000  0.1250  )
          7           Al  tau(  7)=(  0.1250  0.1250  0.1250  )
          8           Al  tau(  8)=(  0.0000  0.2500  0.1250  )
          9           Al  tau(  9)=(  0.2500  0.2500  0.1250  )

     nr1s                      =           80
     nr2s                      =           80
     nr3s                      =           20
     nrx1s                     =           80
     nrx2s                     =           80
     nrx3s                     =           20
     nr1                       =           80
     nr2                       =           80
     nr3                       =           20
     nrx1                      =           80
     nrx2                      =           80
     nrx3                      =           20

 _______________________________
  Radii of nonlocal spheres:

     type       ibeta     ang. mom.          radius (a_0 units)
          Al      1         0                    0.1085
          Al      2         1                    0.1229
----- General information -----

----- Complex band structure calculation -----

     nrx                       =           80
     nry                       =           80
     nz1                       =           11


     energy0               =         8.0E+00
     denergy               =        -4.0E-01
     nenergy               =         40
     ecut2d                =         2.5E+01
     ewind                 =         1.0E+00
     epsproj               =         1.0E-05


     number of k_|| points=    1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000), wk =   1.0000000
----- Information about left lead -----

     nocros                   =           16
     noins                    =           20
     norb                     =           52
     norbf                    =           52
     nrz                      =           21

      iorb      type   ibeta   ang. mom.   m       position (a_0)
        1        1       1        0        1   taunew(   1)=(  0.1250  0.0000  0.0000)
        2        1       2        1        1   taunew(   2)=(  0.1250  0.0000  0.0000)
        3        1       2        1        2   taunew(   3)=(  0.1250  0.0000  0.0000)
        4        1       2        1        3   taunew(   4)=(  0.1250  0.0000  0.0000)
        5        1       1        0        1   taunew(   5)=(  0.0000  0.1250  0.0000)
        6        1       2        1        1   taunew(   6)=(  0.0000  0.1250  0.0000)
        7        1       2        1        2   taunew(   7)=(  0.0000  0.1250  0.0000)
        8        1       2        1        3   taunew(   8)=(  0.0000  0.1250  0.0000)
        9        1       1        0        1   taunew(   9)=(  0.2500  0.1250  0.0000)
       10        1       2        1        1   taunew(  10)=(  0.2500  0.1250  0.0000)
       11        1       2        1        2   taunew(  11)=(  0.2500  0.1250  0.0000)
       12        1       2        1        3   taunew(  12)=(  0.2500  0.1250  0.0000)
       13        1       1        0        1   taunew(  13)=(  0.1250  0.2500  0.0000)
       14        1       2        1        1   taunew(  14)=(  0.1250  0.2500  0.0000)
       15        1       2        1        2   taunew(  15)=(  0.1250  0.2500  0.0000)
       16        1       2        1        3   taunew(  16)=(  0.1250  0.2500  0.0000)
       17        1       1        0        1   taunew(  17)=(  0.0000  0.0000  0.1250)
       18        1       2        1        1   taunew(  18)=(  0.0000  0.0000  0.1250)
       19        1       2        1        2   taunew(  19)=(  0.0000  0.0000  0.1250)
       20        1       2        1        3   taunew(  20)=(  0.0000  0.0000  0.1250)
       21        1       1        0        1   taunew(  21)=(  0.2500  0.0000  0.1250)
       22        1       2        1        1   taunew(  22)=(  0.2500  0.0000  0.1250)
       23        1       2        1        2   taunew(  23)=(  0.2500  0.0000  0.1250)
       24        1       2        1        3   taunew(  24)=(  0.2500  0.0000  0.1250)
       25        1       1        0        1   taunew(  25)=(  0.1250  0.1250  0.1250)
       26        1       2        1        1   taunew(  26)=(  0.1250  0.1250  0.1250)
       27        1       2        1        2   taunew(  27)=(  0.1250  0.1250  0.1250)
       28        1       2        1        3   taunew(  28)=(  0.1250  0.1250  0.1250)
       29        1       1        0        1   taunew(  29)=(  0.0000  0.2500  0.1250)
       30        1       2        1        1   taunew(  30)=(  0.0000  0.2500  0.1250)
       31        1       2        1        2   taunew(  31)=(  0.0000  0.2500  0.1250)
       32        1       2        1        3   taunew(  32)=(  0.0000  0.2500  0.1250)
       33        1       1        0        1   taunew(  33)=(  0.2500  0.2500  0.1250)
       34        1       2        1        1   taunew(  34)=(  0.2500  0.2500  0.1250)
       35        1       2        1        2   taunew(  35)=(  0.2500  0.2500  0.1250)
       36        1       2        1        3   taunew(  36)=(  0.2500  0.2500  0.1250)
       37        1       1        0        1   taunew(  37)=(  0.1250  0.0000  0.2500)
       38        1       2        1        1   taunew(  38)=(  0.1250  0.0000  0.2500)
       39        1       2        1        2   taunew(  39)=(  0.1250  0.0000  0.2500)
       40        1       2        1        3   taunew(  40)=(  0.1250  0.0000  0.2500)
       41        1       1        0        1   taunew(  41)=(  0.0000  0.1250  0.2500)
       42        1       2        1        1   taunew(  42)=(  0.0000  0.1250  0.2500)
       43        1       2        1        2   taunew(  43)=(  0.0000  0.1250  0.2500)
       44        1       2        1        3   taunew(  44)=(  0.0000  0.1250  0.2500)
       45        1       1        0        1   taunew(  45)=(  0.2500  0.1250  0.2500)
       46        1       2        1        1   taunew(  46)=(  0.2500  0.1250  0.2500)
       47        1       2        1        2   taunew(  47)=(  0.2500  0.1250  0.2500)
       48        1       2        1        3   taunew(  48)=(  0.2500  0.1250  0.2500)
       49        1       1        0        1   taunew(  49)=(  0.1250  0.2500  0.2500)
       50        1       2        1        1   taunew(  50)=(  0.1250  0.2500  0.2500)
       51        1       2        1        2   taunew(  51)=(  0.1250  0.2500  0.2500)
       52        1       2        1        3   taunew(  52)=(  0.1250  0.2500  0.2500)
    k slab    z(k)  z(k+1)     crossing(iorb=1,norb)
    1   0.0000 0.0119 0.0119   1111111111111111011101110111011101110000000000000000
    2   0.0119 0.0238 0.0119   1111111111111111111111111111111111110000000000000000
    3   0.0238 0.0357 0.0119   1111111111111111111111111111111111110000000000000000
    4   0.0357 0.0476 0.0119   1111111111111111111111111111111111110000000000000000
    5   0.0476 0.0595 0.0119   1111111111111111111111111111111111110000000000000000
    6   0.0595 0.0714 0.0119   1111111111111111111111111111111111110000000000000000
    7   0.0714 0.0833 0.0119   1111111111111111111111111111111111110000000000000000
    8   0.0833 0.0952 0.0119   1111111111111111111111111111111111110000000000000000
    9   0.0952 0.1071 0.0119   1111111111111111111111111111111111110000000000000000
   10   0.1071 0.1190 0.0119   1111111111111111111111111111111111110000000000000000
   11   0.1190 0.1310 0.0119   0111011101110111111111111111111111110111011101110111
   12   0.1310 0.1429 0.0119   0000000000000000111111111111111111111111111111111111
   13   0.1429 0.1548 0.0119   0000000000000000111111111111111111111111111111111111
   14   0.1548 0.1667 0.0119   0000000000000000111111111111111111111111111111111111
   15   0.1667 0.1786 0.0119   0000000000000000111111111111111111111111111111111111
   16   0.1786 0.1905 0.0119   0000000000000000111111111111111111111111111111111111
   17   0.1905 0.2024 0.0119   0000000000000000111111111111111111111111111111111111
   18   0.2024 0.2143 0.0119   0000000000000000111111111111111111111111111111111111
   19   0.2143 0.2262 0.0119   0000000000000000111111111111111111111111111111111111
   20   0.2262 0.2381 0.0119   0000000000000000111111111111111111111111111111111111
   21   0.2381 0.2500 0.0119   0000000000000000011101110111011101111111111111111111

        k(    1) = (   0.0000000   0.0000000), wk =   1.0000000

 ngper, shell number =         1237         144
 ngper, n2d =         1237         277
 Nchannels of the left tip =           15
        k1(2pi/a)    k2(2pi/a)       E-Ef (eV)

  -0.0740739   0.0000000   8.0000000
  -0.0740739   0.0000000   8.0000000
   0.0857068   0.0000000   8.0000000
   0.1905814   0.0000000   8.0000000
   0.1905814   0.0000000   8.0000000
   0.1933709   0.0000000   8.0000000
   0.1996758   0.0000000   8.0000000
  -0.2069693   0.0000000   8.0000000
  -0.2545504   0.0000000   8.0000000
   0.2871697   0.0000000   8.0000000
  -0.2952530   0.0000000   8.0000000
   0.3305617   0.0000000   8.0000000
   0.3567931   0.0000000   8.0000000
   0.3567931   0.0000000   8.0000000
   0.4423963   0.0000000   8.0000000
 Nchannels of the left tip =           18
        k1(2pi/a)    k2(2pi/a)       E-Ef (eV)

   0.0547389   0.0000000   7.6000000
   0.0860040   0.0000000   7.6000000
  -0.0971985   0.0000000   7.6000000
  -0.0971985   0.0000000   7.6000000
  -0.1123909   0.0000000   7.6000000
  -0.1123909   0.0000000   7.6000000
   0.1127979   0.0000000   7.6000000
   0.1479987   0.0000000   7.6000000
   0.1479987   0.0000000   7.6000000
  -0.2314488   0.0000000   7.6000000
   0.2332905   0.0000000   7.6000000
  -0.2729550   0.0000000   7.6000000
   0.3124237   0.0000000   7.6000000
   0.3124237   0.0000000   7.6000000
   0.4073338   0.0000000   7.6000000
   0.4179450   0.0000000   7.6000000
   0.4568903   0.0000000   7.6000000
   0.4568903   0.0000000   7.6000000


From cesards at msi.umn.edu  Tue Mar  4 06:51:36 2008
From: cesards at msi.umn.edu (Cesar R.S. da Silva)
Date: Mon, 3 Mar 2008 23:51:36 -0600 (CST)
Subject: [Pw_forum] stack.c in Mac OS X/Intel
Message-ID: <57730.128.101.191.226.1204609896.squirrel@www.msi.umn.edu>

Problem: Mac OS X does not allow regular users to set stack limits above
certain maximum. Therefore, the esprsso-distribution clib/stack.c fails.

Solution: I patched stack.c to work around this problem. This is the code:

**************************************************************************
/*
  Copyright (C) 2007 Quantum-Espresso group
  This file is distributed under the terms of the
  GNU General Public License. See the file `License'
  in the root directory of the present distribution,
  or http://www.gnu.org/copyleft/gpl.txt .
*/

#include <stdio.h>
#include <stdlib.h>
#include <sys/resource.h>
#include "c_defs.h"

void F77_FUNC(remove_stack_limit,REMOVE_STACK_LIMIT) (void) {

  struct rlimit rlim = { RLIM_INFINITY, RLIM_INFINITY };

  if ( setrlimit(RLIMIT_STACK, &rlim) == -1 ) {
    printf("Cannot set stack size to infinity!");
    /* exit(1); */

    if ( getrlimit(RLIMIT_STACK, &rlim) == 0 ) {
      printf("  Trying to set stack size to the maximum");
      printf("    Current Stack limits : %12i  %12i
\n",rlim.rlim_cur,rlim.rlim_max);
      rlim.rlim_cur = rlim.rlim_max;
      if ( setrlimit(RLIMIT_STACK, &rlim) == 0 ) {
        getrlimit(RLIMIT_STACK, &rlim);
        printf("      SUCCESS! Stack size set to %12i \n",rlim.rlim_cur);
      } else {
        printf("      Failed! Cannot set stack size to new value");
        perror("      Failed! Cannot set stack size to new value");
      }
    }

  }
}
**************************************************************************


----------------------------------------------------
Cesar R.S. da Silva, PhD.
Minnesota Supercomputing Institute,
University of Minnesota.
Phone: (612)-624-7425   e-mail: cesards at msi.umn.edu
----------------------------------------------------


From giannozz at nest.sns.it  Tue Mar  4 08:51:56 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 04 Mar 2008 08:51:56 +0100
Subject: [Pw_forum] stack.c in Mac OS X/Intel
In-Reply-To: <57730.128.101.191.226.1204609896.squirrel@www.msi.umn.edu>
References: <57730.128.101.191.226.1204609896.squirrel@www.msi.umn.edu>
Message-ID: <47CCFF9C.7000904@nest.sns.it>

Cesar R.S. da Silva wrote:

> Problem: Mac OS X does not allow regular users to set stack limits above
> certain maximum. Therefore, the esprsso-distribution clib/stack.c fails.

I have an Intel Mac OS-X (10.4) and I never had any problem with
clib/stack.c, apart from the annoying message "Cannot set stack ..."

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From nazari at iasbs.ac.ir  Tue Mar  4 13:54:42 2008
From: nazari at iasbs.ac.ir (nazari at iasbs.ac.ir)
Date: Tue, 4 Mar 2008 12:54:42 -0000 (UTC)
Subject: [Pw_forum] undefined reference to mkl_serv_load_dll'/load_fun'
In-Reply-To: <200803030921.48326.smogunov@sissa.it>
References: <883922.45028.qm@web94607.mail.in2.yahoo.com>
	<200803030921.48326.smogunov@sissa.it>
Message-ID: <15424.213.176.122.17.1204635282.squirrel@mail.iasbs.ac.ir>



 Dear All,

 I wish to istall pwscf on new cor2-quad machine but I faced with the

 following error.
./configure F77=mpiifort F90=mpiifort CC=mpiicc MPIF90=mpiifort
LD=mpiifort VARIABLE=value LIBDIRS="-L/opt/intel/mkl/10.0.1.014/lib/32
-L/opt/intel/cc/10.1.012/lib -L/opt/intel/fc/10.1.012/lib
-L/opt/intel/mpi/3.1/lib"

/opt/intel/mkl/10.0.1.014/lib/32/libmkl_lapack.so: undefined reference to
`mkl_serv_load_fun'
/opt/intel/mkl/10.0.1.014/lib/32/libmkl_lapack.so: undefined reference to
`mkl_serv_load_dll'
make[1]: *** [pw.x] Error 1
make[1]: Leaving directory `/root/espresso-3.2.3/PW'
make: *** [pw] Error 2

 I have searched on the mailing list and used the suggestion but it dosnot
work. Any suggestion?

 Regards
 Fariba Nazari
 IASBS







From baris.malcioglu at gmail.com  Tue Mar  4 11:43:13 2008
From: baris.malcioglu at gmail.com (=?ISO-8859-9?Q?Osman_Bar=FD=FE_Malc=FDo=F0lu?=)
Date: Tue, 4 Mar 2008 12:43:13 +0200
Subject: [Pw_forum] undefined reference to mkl_serv_load_dll'/load_fun'
In-Reply-To: <15424.213.176.122.17.1204635282.squirrel@mail.iasbs.ac.ir>
References: <883922.45028.qm@web94607.mail.in2.yahoo.com>
	<200803030921.48326.smogunov@sissa.it>
	<15424.213.176.122.17.1204635282.squirrel@mail.iasbs.ac.ir>
Message-ID: <ab42ba5f0803040243q4af83c1ft98dfe83d5d48e630@mail.gmail.com>

Dear Fariba,

espresso 3.2.3 is problematic with mkl 10.x series. Try searching the forums.
Try CVS version or the recommendations in the corresponding posts.

O. Baris Malcioglu
METU Physics
Ankara, Turkey

On Tue, Mar 4, 2008 at 2:54 PM,  <nazari at iasbs.ac.ir> wrote:
>
>
>   Dear All,
>
>   I wish to istall pwscf on new cor2-quad machine but I faced with the
>
>   following error.
>  ./configure F77=mpiifort F90=mpiifort CC=mpiicc MPIF90=mpiifort
>  LD=mpiifort VARIABLE=value LIBDIRS="-L/opt/intel/mkl/10.0.1.014/lib/32
>  -L/opt/intel/cc/10.1.012/lib -L/opt/intel/fc/10.1.012/lib
>  -L/opt/intel/mpi/3.1/lib"
>
>  /opt/intel/mkl/10.0.1.014/lib/32/libmkl_lapack.so: undefined reference to
>  `mkl_serv_load_fun'
>  /opt/intel/mkl/10.0.1.014/lib/32/libmkl_lapack.so: undefined reference to
>  `mkl_serv_load_dll'
>  make[1]: *** [pw.x] Error 1
>  make[1]: Leaving directory `/root/espresso-3.2.3/PW'
>  make: *** [pw] Error 2
>
>   I have searched on the mailing list and used the suggestion but it dosnot
>  work. Any suggestion?
>
>   Regards
>   Fariba Nazari
>   IASBS
>
>
>
>
>
>
>  _______________________________________________
>  Pw_forum mailing list
>  Pw_forum at pwscf.org
>  http://www.democritos.it/mailman/listinfo/pw_forum
>

From nazari at iasbs.ac.ir  Tue Mar  4 15:41:45 2008
From: nazari at iasbs.ac.ir (nazari at iasbs.ac.ir)
Date: Tue, 4 Mar 2008 14:41:45 -0000 (UTC)
Subject: [Pw_forum] undefined reference to mkl_serv_load_dll'/load_fun'
In-Reply-To: <ab42ba5f0803040243q4af83c1ft98dfe83d5d48e630@mail.gmail.com>
References: <883922.45028.qm@web94607.mail.in2.yahoo.com>
	<200803030921.48326.smogunov@sissa.it>
	<15424.213.176.122.17.1204635282.squirrel@mail.iasbs.ac.ir>
	<ab42ba5f0803040243q4af83c1ft98dfe83d5d48e630@mail.gmail.com>
Message-ID: <17735.213.176.122.17.1204641705.squirrel@mail.iasbs.ac.ir>



 Thank you.

 But the  CVS version also has the same problem.
 recommendations in the corresponding posts also do not work.

 Regards



> Dear Fariba,
>
> espresso 3.2.3 is problematic with mkl 10.x series. Try searching the
> forums.
> Try CVS version or the recommendations in the corresponding posts.
>
> O. Baris Malcioglu
> METU Physics
> Ankara, Turkey
>
> On Tue, Mar 4, 2008 at 2:54 PM,  <nazari at iasbs.ac.ir> wrote:
>>
>>
>>   Dear All,
>>
>>   I wish to istall pwscf on new cor2-quad machine but I faced with the
>>
>>   following error.
>>  ./configure F77=mpiifort F90=mpiifort CC=mpiicc MPIF90=mpiifort
>>  LD=mpiifort VARIABLE=value LIBDIRS="-L/opt/intel/mkl/10.0.1.014/lib/32
>>  -L/opt/intel/cc/10.1.012/lib -L/opt/intel/fc/10.1.012/lib
>>  -L/opt/intel/mpi/3.1/lib"
>>
>>  /opt/intel/mkl/10.0.1.014/lib/32/libmkl_lapack.so: undefined reference
>> to
>>  `mkl_serv_load_fun'
>>  /opt/intel/mkl/10.0.1.014/lib/32/libmkl_lapack.so: undefined reference
>> to
>>  `mkl_serv_load_dll'
>>  make[1]: *** [pw.x] Error 1
>>  make[1]: Leaving directory `/root/espresso-3.2.3/PW'
>>  make: *** [pw] Error 2
>>
>>   I have searched on the mailing list and used the suggestion but it
>> dosnot
>>  work. Any suggestion?
>>
>>   Regards
>>   Fariba Nazari
>>   IASBS
>>
>>
>>
>>
>>
>>
>>  _______________________________________________
>>  Pw_forum mailing list
>>  Pw_forum at pwscf.org
>>  http://www.democritos.it/mailman/listinfo/pw_forum
>>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



From lanhaiping at gmail.com  Tue Mar  4 12:16:22 2008
From: lanhaiping at gmail.com (lan haiping)
Date: Tue, 4 Mar 2008 12:16:22 +0100
Subject: [Pw_forum] undefined reference to mkl_serv_load_dll'/load_fun'
In-Reply-To: <17735.213.176.122.17.1204641705.squirrel@mail.iasbs.ac.ir>
References: <883922.45028.qm@web94607.mail.in2.yahoo.com>
	<200803030921.48326.smogunov@sissa.it>
	<15424.213.176.122.17.1204635282.squirrel@mail.iasbs.ac.ir>
	<ab42ba5f0803040243q4af83c1ft98dfe83d5d48e630@mail.gmail.com>
	<17735.213.176.122.17.1204641705.squirrel@mail.iasbs.ac.ir>
Message-ID: <c92002fa0803040316j2f303109kb726fc4d0b538b61@mail.gmail.com>

why not just use  QE's math lib ?
the error information is abut lib linking problem.
you can just run ./configure script without any specify.

On Tue, Mar 4, 2008 at 3:41 PM, <nazari at iasbs.ac.ir> wrote:

>
>
>  Thank you.
>
>  But the  CVS version also has the same problem.
>  recommendations in the corresponding posts also do not work.
>
>  Regards
>
>
>
> > Dear Fariba,
> >
> > espresso 3.2.3 is problematic with mkl 10.x series. Try searching the
> > forums.
> > Try CVS version or the recommendations in the corresponding posts.
> >
> > O. Baris Malcioglu
> > METU Physics
> > Ankara, Turkey
> >
> > On Tue, Mar 4, 2008 at 2:54 PM,  <nazari at iasbs.ac.ir> wrote:
> >>
> >>
> >>   Dear All,
> >>
> >>   I wish to istall pwscf on new cor2-quad machine but I faced with the
> >>
> >>   following error.
> >>  ./configure F77=mpiifort F90=mpiifort CC=mpiicc MPIF90=mpiifort
> >>  LD=mpiifort VARIABLE=value LIBDIRS="-L/opt/intel/mkl/10.0.1.014/lib/32
> >>  -L/opt/intel/cc/10.1.012/lib -L/opt/intel/fc/10.1.012/lib
> >>  -L/opt/intel/mpi/3.1/lib"
> >>
> >>  /opt/intel/mkl/10.0.1.014/lib/32/libmkl_lapack.so: undefined reference
> >> to
> >>  `mkl_serv_load_fun'
> >>  /opt/intel/mkl/10.0.1.014/lib/32/libmkl_lapack.so: undefined reference
> >> to
> >>  `mkl_serv_load_dll'
> >>  make[1]: *** [pw.x] Error 1
> >>  make[1]: Leaving directory `/root/espresso-3.2.3/PW'
> >>  make: *** [pw] Error 2
> >>
> >>   I have searched on the mailing list and used the suggestion but it
> >> dosnot
> >>  work. Any suggestion?
> >>
> >>   Regards
> >>   Fariba Nazari
> >>   IASBS
> >>
> >>
> >>
> >>
> >>
> >>
> >>  _______________________________________________
> >>  Pw_forum mailing list
> >>  Pw_forum at pwscf.org
> >>  http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
-------------- next part --------------
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From giannozz at nest.sns.it  Tue Mar  4 12:22:30 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 04 Mar 2008 12:22:30 +0100
Subject: [Pw_forum] undefined reference to mkl_serv_load_dll'/load_fun'
In-Reply-To: <ab42ba5f0803040243q4af83c1ft98dfe83d5d48e630@mail.gmail.com>
References: <883922.45028.qm@web94607.mail.in2.yahoo.com>	<200803030921.48326.smogunov@sissa.it>	<15424.213.176.122.17.1204635282.squirrel@mail.iasbs.ac.ir>
	<ab42ba5f0803040243q4af83c1ft98dfe83d5d48e630@mail.gmail.com>
Message-ID: <47CD30F6.2060301@nest.sns.it>

Osman Bar?? Malc?o?lu wrote:

> espresso 3.2.3 is problematic with mkl 10.x series. 

no sir, it is the mkl 10.x series that is problematic
with espresso 3.2.3. The correct usage of mkl requires
some voodoo, and what is worse, a different one for each
version. Here is version 10.x of the mkl voodoo:

LDFLAGS = -i-static -openmp
(so you do not need -lguide -lpthreahds)
BLAS_LIBS = -lmkl_ia32
LAPACK_LIBS =
empty: you do not need it any longer)
This, assuming 32-bit compilation and correct initialization
of both the intel compiler and the mkl paths via execution of
the appropriate scripts (hidden somewhere in the ifort/mkl
distribution). If mkl paths are not correctly set, one should
use instead
BLAS_LIBS = -L/opt/intel/mkl/10.0.1.014/lib/32 -lmkl_ia32

nazari at iasbs.ac.ir wrote:

 >  But the  CVS version also has the same problem.

no sir, the CVS version works (at least for 64-bit compilation,
that should be the default for newer CPUs: why do you want 32-bit
compilation?): I spent several hours to have it working on my new
workstation. Of course, it may not work if you have a funny system
configuration, or if you use "configure" with 42 options so that it
doesn't configure anything.

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at nest.sns.it  Tue Mar  4 12:23:21 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 04 Mar 2008 12:23:21 +0100
Subject: [Pw_forum] undefined reference to mkl_serv_load_dll'/load_fun'
In-Reply-To: <c92002fa0803040316j2f303109kb726fc4d0b538b61@mail.gmail.com>
References: <883922.45028.qm@web94607.mail.in2.yahoo.com>	<200803030921.48326.smogunov@sissa.it>	<15424.213.176.122.17.1204635282.squirrel@mail.iasbs.ac.ir>	<ab42ba5f0803040243q4af83c1ft98dfe83d5d48e630@mail.gmail.com>	<17735.213.176.122.17.1204641705.squirrel@mail.iasbs.ac.ir>
	<c92002fa0803040316j2f303109kb726fc4d0b538b61@mail.gmail.com>
Message-ID: <47CD3129.2080700@nest.sns.it>

lan haiping wrote:

> why not just use  QE's math lib ?

MKL is MUCH faster - P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From akohlmey at cmm.chem.upenn.edu  Tue Mar  4 15:59:12 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Tue, 4 Mar 2008 09:59:12 -0500 (EST)
Subject: [Pw_forum] stack.c in Mac OS X/Intel
In-Reply-To: <47CCFF9C.7000904@nest.sns.it>
References: <57730.128.101.191.226.1204609896.squirrel@www.msi.umn.edu>
	<47CCFF9C.7000904@nest.sns.it>
Message-ID: <Pine.LNX.4.64.0803040955350.2149@localhost.localdomain>

On Tue, 4 Mar 2008, Paolo Giannozzi wrote:

PG> Cesar R.S. da Silva wrote:
PG> 
PG> > Problem: Mac OS X does not allow regular users to set stack limits above
PG> > certain maximum. Therefore, the esprsso-distribution clib/stack.c fails.
PG> 
PG> I have an Intel Mac OS-X (10.4) and I never had any problem with
PG> clib/stack.c, apart from the annoying message "Cannot set stack ..."

dear paolo,

to make the confusion about intel software products complete,
the strategy of allocating automatic arrays on the heap can be 
avoided with recent intel compilers (10.0) using the -heap-arrays
flag. a choice of -heap-arrays 32  (everything above 32kb gets
allocated via malloc(3) instead of alloca(3)) seems to be a
reasonable choice.

cheers,
   axel.

PG> 
PG> Paolo
PG> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From marzari at MIT.EDU  Tue Mar  4 17:56:10 2008
From: marzari at MIT.EDU (Nicola Marzari)
Date: Tue, 04 Mar 2008 11:56:10 -0500
Subject: [Pw_forum]  how to cite pwscf
In-Reply-To: <434615.2588.qm@web60314.mail.yahoo.com>
References: <434615.2588.qm@web60314.mail.yahoo.com>
Message-ID: <47CD7F2A.20000@mit.edu>



Dear all,

the question was raised a few days ago on how to cite work done
using Quantum-ESPRESSO.

Indeed, it would be very useful if we had a consistent standard,
and it's indeed very helpful you actively cite the code in papers
published (the only way to have citations count is to have a paper 
describing the code - we are working on this).

For the time being, I'd invite everyone to use the standard
described below, that we all agreed upon - you'll note that
it highlights the work that Paolo Giannozzi has put in all
these years in coordinating and overseeing the efforts
in PWscf, CP, and everything else (without forgetting everyone
else - the paper describing the code will take care of this).

So, for the time being, let's all cite the code as either

[SHORT] P. Giannozzi et al., http://www.quantum-espresso.org.

[LONG] {\sc Quantum-ESPRESSO} is a community project for high-quality
quantum-simulation software, based on density-functional theory, and
coordinated by Paolo Giannozzi. See http://www.quantum-espresso.org
and http://www.pwscf.org.

Note the form {\sc Quantum-ESPRESSO} for textual citations of the code.

Pseudopotentials should be cited as

[PSEUDO] We used the pseudopotentials C.pbe.rrjkus.UPF
and O.pbe.vbc.UPF from the http://www.quantum-espresso.org
distribution.

Last, you are all welcome to contribute to the wiki page, and in
particular update the section on papers published using
Quantum-ESPRESSO:

http://www.quantum-espresso.org/wiki/index.php/Bibliography


---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

From Giovanni.Cantele at na.infn.it  Wed Mar  5 18:02:11 2008
From: Giovanni.Cantele at na.infn.it (Giovanni Cantele)
Date: Wed, 05 Mar 2008 18:02:11 +0100
Subject: [Pw_forum] [Pw_users] Pre-release of Quantum-Espresso v.4
In-Reply-To: <47B1DBFA.4000609@nest.sns.it>
References: <47B1DBFA.4000609@nest.sns.it>
Message-ID: <47CED213.4030103@na.infn.it>

Paolo Giannozzi wrote:
> A snapshot of the development version of Quantum-ESPRESSO, soon to be
> released as v. 4.0, is available for download from web sites
> http://www.quantum-espresso.org and http://www.pwscf.org . Please help
> testing and debugging it, report problems/improvements to the pw_forum
> mailing list.
>
> The Quantum-ESPRESSO group
>   
Dear all,
I have a problem in compiling the cvs versions of Quantum-ESPRESSO on an
alpha machine. The problem arises because the compilation of iotk, 
always working
up to 3.2.3, now stops at a routine that, as far as I understand, has 
been added after the
3.2 release (but not included in 3.2.x patches):

f90 -tune ev7 -arch ev7 -fast -O4 -free -cpp -D__ALPHA -D__FFTW 
-D__USE_INTERNAL_FFTW -D__MPI -D__PARA -I../include  -I./  -I../Modules  
-I../iotk/src  -I../PW  -I../PH  -I../CPV -c iotk_tool.f90

a huge number of errors as the ones listed below follows:

f90: Error: iotk_tool.spp, line 477: Unrecognized token '#' skipped
# 475 "iotk_tool.spp"
^
f90: Error: iotk_tool.spp, line 477: Syntax error, found 
CHARACTER_CONSTANT 'iotk_tool.spp' when expecting one of: * :: , 
<END-OF-STATEMENT> ; : ) + . - (/ [ ] /) ' ** / > // .LT. ...
# 475 "iotk_tool.spp"
------^
f90: Error: iotk_tool.spp, line 478: Syntax error, found 
END-OF-STATEMENT when expecting one of: (
" intro"
--------^


After I tried to "touch iotk_tool.o", the "make libiotk.a" ended with no 
error, therefore iotk_tool.f90 is the
only file which the compiler does not agree with.

Any hint about how to "make iotk_tool.o" ???

I'm compiling under OSF1 V5.1 2650 alpha

compiler version: HP Fortran Compiler V5.5A-3548-48D88


Thanks a lot,

Giovanni

-- 



Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: giovanni.cantele at cnr.it
        giovanni.cantele at na.infn.it
Web: http://people.na.infn.it/~cantele
Research Group: http://www.nanomat.unina.it


From akohlmey at cmm.chem.upenn.edu  Wed Mar  5 17:57:18 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Wed, 5 Mar 2008 11:57:18 -0500 (EST)
Subject: [Pw_forum] [Pw_users] Pre-release of Quantum-Espresso v.4
In-Reply-To: <47CED213.4030103@na.infn.it>
References: <47B1DBFA.4000609@nest.sns.it> <47CED213.4030103@na.infn.it>
Message-ID: <Pine.LNX.4.64.0803051151420.8584@localhost.localdomain>

On Wed, 5 Mar 2008, Giovanni Cantele wrote:


dear giovanni,

[...]
GC> Dear all,
GC> I have a problem in compiling the cvs versions of Quantum-ESPRESSO on an
GC> alpha machine. The problem arises because the compilation of iotk, 
GC> always working
GC> up to 3.2.3, now stops at a routine that, as far as I understand, has 
GC> been added after the
GC> 3.2 release (but not included in 3.2.x patches):
GC> 
GC> f90 -tune ev7 -arch ev7 -fast -O4 -free -cpp -D__ALPHA -D__FFTW 
GC> -D__USE_INTERNAL_FFTW -D__MPI -D__PARA -I../include  -I./  -I../Modules  
GC> -I../iotk/src  -I../PW  -I../PH  -I../CPV -c iotk_tool.f90
GC> 
GC> a huge number of errors as the ones listed below follows:
GC> 
GC> f90: Error: iotk_tool.spp, line 477: Unrecognized token '#' skipped
GC> # 475 "iotk_tool.spp"
GC> ^

this looks like a compiler bug. you can remove that specific line
(it is just a comment). in fact, try the following:

mv iotk/src/iotk_tool.f90 iotk/src/iotk_tool.f90.saved
grep -v '^#' iotk/src/iotk_tool.f90.saved > iotk/src/iotk_tool.f90

and then recompile.

let us know if that helps.

cheers,
   axel.

GC> f90: Error: iotk_tool.spp, line 477: Syntax error, found 
GC> CHARACTER_CONSTANT 'iotk_tool.spp' when expecting one of: * :: , 
GC> <END-OF-STATEMENT> ; : ) + . - (/ [ ] /) ' ** / > // .LT. ...
GC> # 475 "iotk_tool.spp"
GC> ------^
GC> f90: Error: iotk_tool.spp, line 478: Syntax error, found 
GC> END-OF-STATEMENT when expecting one of: (
GC> " intro"
GC> --------^
GC> 
GC> 
GC> After I tried to "touch iotk_tool.o", the "make libiotk.a" ended with no 
GC> error, therefore iotk_tool.f90 is the
GC> only file which the compiler does not agree with.


GC> 
GC> Any hint about how to "make iotk_tool.o" ???
GC> 
GC> I'm compiling under OSF1 V5.1 2650 alpha
GC> 
GC> compiler version: HP Fortran Compiler V5.5A-3548-48D88
GC> 
GC> 
GC> Thanks a lot,
GC> 
GC> Giovanni
GC> 
GC> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From Giovanni.Cantele at na.infn.it  Wed Mar  5 18:32:24 2008
From: Giovanni.Cantele at na.infn.it (Giovanni Cantele)
Date: Wed, 05 Mar 2008 18:32:24 +0100
Subject: [Pw_forum] [Pw_users] Pre-release of Quantum-Espresso v.4
In-Reply-To: <Pine.LNX.4.64.0803051151420.8584@localhost.localdomain>
References: <47B1DBFA.4000609@nest.sns.it> <47CED213.4030103@na.infn.it>
	<Pine.LNX.4.64.0803051151420.8584@localhost.localdomain>
Message-ID: <47CED928.7010605@na.infn.it>

Axel Kohlmeyer wrote:
> On Wed, 5 Mar 2008, Giovanni Cantele wrote:
>
>
> dear giovanni,
>
> [...]
> GC> Dear all,
> GC> I have a problem in compiling the cvs versions of Quantum-ESPRESSO on an
> GC> alpha machine. The problem arises because the compilation of iotk, 
> GC> always working
> GC> up to 3.2.3, now stops at a routine that, as far as I understand, has 
> GC> been added after the
> GC> 3.2 release (but not included in 3.2.x patches):
> GC> 
> GC> f90 -tune ev7 -arch ev7 -fast -O4 -free -cpp -D__ALPHA -D__FFTW 
> GC> -D__USE_INTERNAL_FFTW -D__MPI -D__PARA -I../include  -I./  -I../Modules  
> GC> -I../iotk/src  -I../PW  -I../PH  -I../CPV -c iotk_tool.f90
> GC> 
> GC> a huge number of errors as the ones listed below follows:
> GC> 
> GC> f90: Error: iotk_tool.spp, line 477: Unrecognized token '#' skipped
> GC> # 475 "iotk_tool.spp"
> GC> ^
>
> this looks like a compiler bug. you can remove that specific line
> (it is just a comment). in fact, try the following:
>
> mv iotk/src/iotk_tool.f90 iotk/src/iotk_tool.f90.saved
> grep -v '^#' iotk/src/iotk_tool.f90.saved > iotk/src/iotk_tool.f90
>
> and then recompile.
>
> let us know if that helps.
>
> cheers,
>    axel.
>   
Dear Axel,
thanks a lot for reply.

Actually, that doesn't help.
After, I find errors like
f90: Error: iotk_tool.f90, line 418: This name does not have a type, and 
must have an explicit type.   [IOTK_LOGICAL2]
  write(*,"(a)") "  logical(kind="//trim(iotk_itoa(iotk_logical2))//")"
---------------------------------------------------^
f90: Error: iotk_tool.f90, line 418: There is no matching specific 
function for this generic function reference.   [IOTK_ITOA]
  write(*,"(a)") "  logical(kind="//trim(iotk_itoa(iotk_logical2))//")"
-----------------------------------------^

I'm not sure that the problems is with the lines beginning with '#' 
because most of the files within iotk/src are built with the same logic
(try: grep '^#' *f90), but their compilation succeeds. It seems like 
some "include" or some preprocessing instruction is not given to only
iotk_tool.f90, so as it fails. I inspected also the Makefile, to see if 
by chance some .o file was missing in the iotk_tool.o dependencies, but
I couldn't find one.
Actually, I couldn't well understand how *.spp files are used before the 
'true' compilation.

Giovanni


PS did someone succeed in compiling the CVS on alpha-Tru64 Unix?

> GC> f90: Error: iotk_tool.spp, line 477: Syntax error, found 
> GC> CHARACTER_CONSTANT 'iotk_tool.spp' when expecting one of: * :: , 
> GC> <END-OF-STATEMENT> ; : ) + . - (/ [ ] /) ' ** / > // .LT. ...
> GC> # 475 "iotk_tool.spp"
> GC> ------^
> GC> f90: Error: iotk_tool.spp, line 478: Syntax error, found 
> GC> END-OF-STATEMENT when expecting one of: (
> GC> " intro"
> GC> --------^
> GC> 
> GC> 
> GC> After I tried to "touch iotk_tool.o", the "make libiotk.a" ended with no 
> GC> error, therefore iotk_tool.f90 is the
> GC> only file which the compiler does not agree with.
>
>
> GC> 
> GC> Any hint about how to "make iotk_tool.o" ???
> GC> 
> GC> I'm compiling under OSF1 V5.1 2650 alpha
> GC> 
> GC> compiler version: HP Fortran Compiler V5.5A-3548-48D88
> GC> 
> GC> 
> GC> Thanks a lot,
> GC> 
> GC> Giovanni
> GC> 
> GC> 
>
>   


-- 



Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: giovanni.cantele at cnr.it
        giovanni.cantele at na.infn.it
Web: http://people.na.infn.it/~cantele
Research Group: http://www.nanomat.unina.it


From giannozz at nest.sns.it  Wed Mar  5 18:52:55 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 05 Mar 2008 18:52:55 +0100
Subject: [Pw_forum] [Pw_users] Pre-release of Quantum-Espresso v.4
In-Reply-To: <47CED928.7010605@na.infn.it>
References: <47B1DBFA.4000609@nest.sns.it>
	<47CED213.4030103@na.infn.it>	<Pine.LNX.4.64.0803051151420.8584@localhost.localdomain>
	<47CED928.7010605@na.infn.it>
Message-ID: <47CEDDF7.5070601@nest.sns.it>

Giovanni Cantele wrote:

>> mv iotk/src/iotk_tool.f90 iotk/src/iotk_tool.f90.saved
>> grep -v '^#' iotk/src/iotk_tool.f90.saved > iotk/src/iotk_tool.f90

I think you should try
   grep -v '^# ' iotk/src/iotk_tool.f90.saved > iotk/src/iotk_tool.f90
instead (notice the space), otherwise you will remove needed
#include's

  > PS did someone succeed in compiling the CVS on alpha-Tru64 Unix?

the correct question is:
"am I the last one using alpha Tru64 Unix" ? :-)

P.

-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From akohlmey at cmm.chem.upenn.edu  Wed Mar  5 19:32:40 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Wed, 5 Mar 2008 13:32:40 -0500 (EST)
Subject: [Pw_forum] [Pw_users] Pre-release of Quantum-Espresso v.4
In-Reply-To: <47CED928.7010605@na.infn.it>
References: <47B1DBFA.4000609@nest.sns.it> <47CED213.4030103@na.infn.it>
	<Pine.LNX.4.64.0803051151420.8584@localhost.localdomain>
	<47CED928.7010605@na.infn.it>
Message-ID: <Pine.LNX.4.64.0803051325330.8584@localhost.localdomain>

On Wed, 5 Mar 2008, Giovanni Cantele wrote:

GC> Dear Axel,
GC> thanks a lot for reply.
GC> 
GC> Actually, that doesn't help.

ok. well, paolo found the flaw in my quick-hack.

GC> After, I find errors like
GC> f90: Error: iotk_tool.f90, line 418: This name does not have a type, and 
GC> must have an explicit type.   [IOTK_LOGICAL2]
GC>   write(*,"(a)") "  logical(kind="//trim(iotk_itoa(iotk_logical2))//")"
GC> ---------------------------------------------------^
GC> f90: Error: iotk_tool.f90, line 418: There is no matching specific 
GC> function for this generic function reference.   [IOTK_ITOA]
GC>   write(*,"(a)") "  logical(kind="//trim(iotk_itoa(iotk_logical2))//")"
GC> -----------------------------------------^
GC> 
GC> I'm not sure that the problems is with the lines beginning with '#' 
GC> because most of the files within iotk/src are built with the same logic
GC> (try: grep '^#' *f90), but their compilation succeeds. It seems like 

i had a look at the code and the problem is in fortran95 line
continuation markers '&' that do not get propagated across the
preprocessor comments and thus throw the compiler off balance.

GC> some "include" or some preprocessing instruction is not given to only
GC> iotk_tool.f90, so as it fails. I inspected also the Makefile, to see if 
GC> by chance some .o file was missing in the iotk_tool.o dependencies, but
GC> I couldn't find one.
GC> Actually, I couldn't well understand how *.spp files are used before the 
GC> 'true' compilation.

the .f90 files of the iotk library are generated from the .spp
files with a preprocessing step.

GC> 
GC> Giovanni
GC> 
GC> 
GC> PS did someone succeed in compiling the CVS on alpha-Tru64 Unix?

i thought for a long time that i was the last person that would
occasionally compile QE on an alpha and notice little oversights
in variable declarations and similar stuff that only the 
ultra-paranoid alpha compilers complained about (and that was 
about 3 years ago). all alphas i know of have since been retired.

most reasonable laptops, these days, are faster than the alpha cpus,
so i hope the machine is large enough to warrant the effort.

cheers,
   axel.

GC> 
GC> > GC> f90: Error: iotk_tool.spp, line 477: Syntax error, found 
GC> > GC> CHARACTER_CONSTANT 'iotk_tool.spp' when expecting one of: * :: , 
GC> > GC> <END-OF-STATEMENT> ; : ) + . - (/ [ ] /) ' ** / > // .LT. ...
GC> > GC> # 475 "iotk_tool.spp"
GC> > GC> ------^
GC> > GC> f90: Error: iotk_tool.spp, line 478: Syntax error, found 
GC> > GC> END-OF-STATEMENT when expecting one of: (
GC> > GC> " intro"
GC> > GC> --------^
GC> > GC> 
GC> > GC> 
GC> > GC> After I tried to "touch iotk_tool.o", the "make libiotk.a" ended with no 
GC> > GC> error, therefore iotk_tool.f90 is the
GC> > GC> only file which the compiler does not agree with.
GC> >
GC> >
GC> > GC> 
GC> > GC> Any hint about how to "make iotk_tool.o" ???
GC> > GC> 
GC> > GC> I'm compiling under OSF1 V5.1 2650 alpha
GC> > GC> 
GC> > GC> compiler version: HP Fortran Compiler V5.5A-3548-48D88
GC> > GC> 
GC> > GC> 
GC> > GC> Thanks a lot,
GC> > GC> 
GC> > GC> Giovanni
GC> > GC> 
GC> > GC> 
GC> >
GC> >   
GC> 
GC> 
GC> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From Giovanni.Cantele at na.infn.it  Thu Mar  6 08:49:24 2008
From: Giovanni.Cantele at na.infn.it (Giovanni Cantele)
Date: Thu, 06 Mar 2008 08:49:24 +0100
Subject: [Pw_forum] [Pw_users] Pre-release of Quantum-Espresso v.4
In-Reply-To: <47CEDDF7.5070601@nest.sns.it>
References: <47B1DBFA.4000609@nest.sns.it>
	<47CED213.4030103@na.infn.it>	<Pine.LNX.4.64.0803051151420.8584@localhost.localdomain>
	<47CED928.7010605@na.infn.it> <47CEDDF7.5070601@nest.sns.it>
Message-ID: <47CFA204.2080505@na.infn.it>

Paolo Giannozzi wrote:
> Giovanni Cantele wrote:
>
>>> mv iotk/src/iotk_tool.f90 iotk/src/iotk_tool.f90.saved
>>> grep -v '^#' iotk/src/iotk_tool.f90.saved > iotk/src/iotk_tool.f90
>
> I think you should try
>   grep -v '^# ' iotk/src/iotk_tool.f90.saved > iotk/src/iotk_tool.f90
> instead (notice the space), otherwise you will remove needed
> #include's
it seems to work

>
>  > PS did someone succeed in compiling the CVS on alpha-Tru64 Unix?
>
> the correct question is:
> "am I the last one using alpha Tru64 Unix" ? :-)
>
well, the correct answer is (as far as my experience i concerned!):
unfortunately, such "old" alpha machines have the main drawback that
if you don't decide to kill them by hand, they never die!!!!!!

> most reasonable laptops, these days, are faster than the alpha cpus,
> so i hope the machine is large enough to warrant the effort.
>
> cheers,
>    axel.
I know, but I'm using a 16CPUs shared memory machine, whose single 
processor performance
is much worse than reasonable laptops and workstations, but that shows a 
VERY excellent
performance (in some cases much better than reasonable "these 
days"-clusters) with respect to
the scaling with the number of CPUs.


thanks again Paolo and Axel,

giovanni


-- 



Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: giovanni.cantele at cnr.it
        giovanni.cantele at na.infn.it
Web: http://people.na.infn.it/~cantele
Research Group: http://www.nanomat.unina.it


From sagarambavale at yahoo.co.in  Fri Mar  7 07:14:37 2008
From: sagarambavale at yahoo.co.in (ambavale sagar)
Date: Fri, 7 Mar 2008 11:44:37 +0530 (IST)
Subject: [Pw_forum] complex band calculation
Message-ID: <473805.32629.qm@web94614.mail.in2.yahoo.com>

Dear Alexander and Andrea sir,
Thank you very much to both of you.
i changed respective variables but it still stops at same point. so now it is problem with my pc only which have just 512 MB RAM.
still one more doubt is there. that is running example 03 of espresso 3.2.3 doesnt give complete output with all force calculations. it stops there also in a midway.  giannozi sir told it is not the problem related to less memory as that example 03 requires very less memory. i m sending output of example 03--- al001.rx.out one more time. 

=======================================================================================================
 Program PWSCF     v.3.2.3  starts ...
     Today is  1Mar2008 at 10:35:46 

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8


     bravais-lattice index     =            6
     lattice parameter (a_0)   =       5.3033  a.u.
     unit-cell volume          =    1193.2421 (a.u.)^3
     number of atoms/cell      =            7
     number of atomic types    =            1
     kinetic-energy cutoff     =      12.0000  Ry
     charge density cutoff     =      48.0000  Ry
     convergence threshold     =      1.0E-06
     beta                      =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     nstep                     =           50

     celldm(1)=   5.303300  celldm(2)=   0.000000  celldm(3)=   8.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )  
               a(2) = (  0.000000  1.000000  0.000000 )  
               a(3) = (  0.000000  0.000000  8.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  0.125000 )  


     PSEUDO 1 is Al         zval =  3.0   lmax= 1   lloc= 0
     (in numerical form:   171 grid points, xmin =  0.00, dx = 0.0000)

     atomic species   valence    mass     pseudopotential
        Al             3.00     1.00000     Al( 1.00)

     16 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Al  tau(  1) = (   0.5000000   0.5000000  -2.1213200  )
         2           Al  tau(  2) = (   0.0000000   0.0000000  -1.4142130  )
         3           Al  tau(  3) = (   0.5000000   0.5000000  -0.7071070  )
         4           Al  tau(  4) = (   0.0000000   0.0000000   0.0000000  )
         5           Al  tau(  5) = (   0.5000000   0.5000000   0.7071070  )
         6           Al  tau(  6) = (   0.0000000   0.0000000   1.4142130  )
         7           Al  tau(  7) = (   0.5000000   0.5000000   2.1213200  )

     number of k points=    3  gaussian broad. (Ry)=  0.0500     ngauss =   1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.1250000   0.1250000   0.0000000), wk =   0.5000000
        k(    2) = (   0.1250000   0.3750000   0.0000000), wk =   1.0000000
        k(    3) = (   0.3750000   0.3750000   0.0000000), wk =   0.5000000

     G cutoff =   34.1959  (   6689 G-vectors)     FFT grid: ( 12, 12, 96)

     nbndx  =    60  nbnd   =    15  natomwfc =    63  npwx   =     860
     nelec  =  21.00  nkb   =    28  ngl    =     351

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.000275

     starting charge   20.98560, renormalised to   21.00000

     negative rho (up, down):  0.276E-03 0.000E+00
     Starting wfc are atomic

     total cpu time spent up to now is      0.93 secs

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  0.186E-03 0.000E+00

     total cpu time spent up to now is      1.42 secs

     total energy              =   -28.81800044 Ry
     Harris-Foulkes estimate   =   -29.29242665 Ry
     estimated scf accuracy    <     0.99707290 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.75E-03,  avg # of iterations =  4.3

     total cpu time spent up to now is      2.22 secs

     total energy              =   -27.55975725 Ry
     Harris-Foulkes estimate   =   -30.64244044 Ry
     estimated scf accuracy    <    42.47180210 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.75E-03,  avg # of iterations =  3.7

     total cpu time spent up to now is      2.95 secs

     total energy              =   -29.21236680 Ry
     Harris-Foulkes estimate   =   -29.23827251 Ry
     estimated scf accuracy    <     0.25038981 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.19E-03,  avg # of iterations =  2.3

     total cpu time spent up to now is      3.44 secs

     total energy              =   -29.21649581 Ry
     Harris-Foulkes estimate   =   -29.22410750 Ry
     estimated scf accuracy    <     0.04585932 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.18E-04,  avg # of iterations =  2.7

     total cpu time spent up to now is      3.91 secs

     total energy              =   -29.21973500 Ry
     Harris-Foulkes estimate   =   -29.22006263 Ry
     estimated scf accuracy    <     0.00336979 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.60E-05,  avg # of iterations =  4.7

     total cpu time spent up to now is      4.53 secs

     total energy              =   -29.21993710 Ry
     Harris-Foulkes estimate   =   -29.21994846 Ry
     estimated scf accuracy    <     0.00071042 Ry

     iteration #  7     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.38E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      5.01 secs

     total energy              =   -29.21995305 Ry
     Harris-Foulkes estimate   =   -29.21996870 Ry
     estimated scf accuracy    <     0.00004258 Ry

     iteration #  8     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.03E-07,  avg # of iterations =  2.7

     total cpu time spent up to now is      5.56 secs

     total energy              =   -29.21995565 Ry
     Harris-Foulkes estimate   =   -29.21996337 Ry
     estimated scf accuracy    <     0.00004475 Ry

     iteration #  9     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.03E-07,  avg # of iterations =  2.3

     total cpu time spent up to now is      6.03 secs

     total energy              =   -29.21995946 Ry
     Harris-Foulkes estimate   =   -29.21996144 Ry
     estimated scf accuracy    <     0.00000791 Ry

     iteration # 10     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.77E-08,  avg # of iterations =  1.7

     total cpu time spent up to now is      6.48 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.0000 (   822 PWs)   bands (ev):

    -7.0790  -6.5548  -5.7171  -4.5664  -3.1473  -1.4539   0.5128   1.7883
     4.3696   5.5244   5.9957   6.2180   6.7549   7.2249   7.4957

          k = 0.1250 0.3750 0.0000 (   847 PWs)   bands (ev):

    -4.7555  -4.2388  -3.4158  -2.2857  -0.8948  -0.2551   0.2241   0.8003
     1.0426   2.1352   2.7199   3.5255   3.8932   5.1676   6.5171

          k = 0.3750 0.3750 0.0000 (   860 PWs)   bands (ev):

    -2.4879  -1.9828  -1.1748  -0.0657   1.2960   1.3317   1.7996   2.5507
     2.7201   2.8085   3.4483   3.5987   4.1264   4.9118   4.9355

     the Fermi energy is     3.4731 ev

!    total energy              =   -29.21996018 Ry
     Harris-Foulkes estimate   =   -29.21996051 Ry
     estimated scf accuracy    <     0.00000043 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =  -182.00588641 Ry
     hartree contribution      =    97.74163219 Ry
     xc contribution           =   -11.20672435 Ry
     ewald contribution        =    66.25386160 Ry
     smearing contrib. (-TS)   =    -0.00284321 Ry

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00000000    0.00000000    0.01010485
     atom   2 type  1   force =     0.00000000    0.00000000   -0.00112292
     atom   3 type  1



======================================================================================================
thus it does not calculate all components.
 i am us








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From marzari at MIT.EDU  Fri Mar  7 20:25:21 2008
From: marzari at MIT.EDU (Nicola Marzari)
Date: Fri, 07 Mar 2008 14:25:21 -0500
Subject: [Pw_forum] postdoctoral positions and internships in
 first-principles computational materials science, MIT
Message-ID: <47D196A1.2010209@mit.edu>




Dear All,


we have several postdoctoral openings and short-term internships
available *immediately* in the Department of Materials Science and
Engineering at MIT, in the groups of Prof Nicola Marzari and Prof
Gerbrand Ceder, and in close collaboration with the research activities
of Bosch GMBH at their Stuttgart headquarters and Cambridge/MIT offices.

The postdoctoral positions are initially for one year, renewable up to
three years. Internships, both at the doctoral and postdoctoral level,
are for a duration of six months to a year, or longer.

In all cases, established competence in computational materials
science and electronic-structure modeling of materials is required.
Typical qualifications include

- Expertise in ab-initio methods and molecular dynamics
- Knowledge of solid-state physics and thermodynamics
- Programming skills in FORTRAN and scripting in Linux

Specific, desirable project-oriented skills are detailed below.

MIT combines a vibrant scientific environment with the social and
cultural life of Boston; our groups offer a diverse panorama in
computational materials science, supported by excellent computational
facilities - more information can also be found at
http://quasiamore.mit.edu and http://burgaz.mit.edu .

Applications, sent to the relevant contacts listed below, would
typically contain a CV, reference contacts, and a statement of research
interests and experience, with special reference to the projects
described below.

The postdoctoral openings (all in the Department of Materials Science
and Engineering, at MIT) are in

1) electronic-structure modeling of complex piezoelectric materials
(in the group of Nicola Marzari, submit to marzari at mit.edu). Skills:
density-functional perturbation theory, ab-initio molecular dynamics,
Berry phase and electric-enthalpy, effective Hamiltonians, scripting.

2) computational materials design (in the group of Gerd Ceder,
submit to gceder at mit.edu). Skills: good background in materials science
and materials physics, ab initio computational methods, data mining and
statistic correlations, expertise with scripting and coding preferred.

3) novel bulk and nanostructured thermoelectrics (in the group of Nicola
Marzari, submit to marzari at mit.edu). Skills: density-functional
perturbation theory, Wannier functions, GW.

Internships at the Robert Bosch offices on the MIT campus
cover similar topics: electrochemical properties of
materials for Li-ion batteries, electron and phonon transport in
thermoelectric materials, modeling high-performance piezoelectric
materials, development of new ab-initio techniques for defects and
interfaces, and database implementation for managing high-throughput
simulations. Applications for internships should be sent to
boris.kozinsky at us.bosch.com


-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

From giannozz at nest.sns.it  Fri Mar  7 20:34:34 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 7 Mar 2008 20:34:34 +0100
Subject: [Pw_forum] complex band calculation
In-Reply-To: <473805.32629.qm@web94614.mail.in2.yahoo.com>
References: <473805.32629.qm@web94614.mail.in2.yahoo.com>
Message-ID: <ADE366D3-15AF-4140-BB89-6F75E55AD05C@nest.sns.it>


On Mar 7, 2008, at 7:14 , ambavale sagar wrote:

> [...] running example 03 of espresso 3.2.3 doesnt give complete output
> with all force calculations. it stops there also in a midway.


this cannot be a bug of the code, otherwise it would have
been noticed by many people. Try to locate where it crashes
(for instance: stop the code immediately after the call to forces,
then move the stop until you find where it crashes).

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From jianguow at Princeton.EDU  Sat Mar  8 06:11:54 2008
From: jianguow at Princeton.EDU (Jianguo Wang (jianguow@Princeton.EDU))
Date: Sat, 08 Mar 2008 00:11:54 -0500
Subject: [Pw_forum] How to get ionization potential
In-Reply-To: <mailman.6465.1204870481.6344.pw_forum@pwscf.org>
References: <mailman.6465.1204870481.6344.pw_forum@pwscf.org>
Message-ID: <f35cc03414302.47d1d9ca@Princeton.EDU>


Dear Pwscf users:
Any one has the exeperiences to calculate the  ionization potential of some molecules. Would do please give some indications to me.
best 
j

From kondor.jess at gmail.com  Sun Mar  9 02:02:40 2008
From: kondor.jess at gmail.com (Jess Kondor)
Date: Sat, 8 Mar 2008 19:02:40 -0600
Subject: [Pw_forum] bfgs vc-relaxation in 4.0cvs
Message-ID: <1d9d5d9d0803081702y3cb9f080p7d3526344765cbeb@mail.gmail.com>

Dear all,

 I have noticed that new pre-release 4.0CVS version has an option to
optimize cell parameters using BFGS method. However, when using this option,
the computation often fails with message "from checkallsym : not orthogonal
operation".  I'm probably wrong, but I thought that BFGS should not break
the symmetry. Is it correct?

Regards,
  JK


-- 
=====================================
Jess Kondor

PICYT, Av. Venustiano Carranza 2425-A, San Luis Potos? 78210, M?xico

=====================================
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From xylnew at gmail.com  Sun Mar  9 03:44:06 2008
From: xylnew at gmail.com (Y.L. Xie)
Date: Sun, 09 Mar 2008 10:44:06 +0800
Subject: [Pw_forum] ultrasoft pseudopotential
Message-ID: <1205030646.3075.7.camel@fc7>

Dear PWSCF users,
 I find a "good" method  to make uspp (ultrasoft pseudopotential),
which can give  very precise results. If you need the pseudopotentials,
please email me for more details. 

Best
-- 
the department of physics,
SYIAE,China
www.syiae.edu.cn
Y.L. Xie <xylnew at gmail.com>


From akohlmey at cmm.chem.upenn.edu  Sun Mar  9 03:46:22 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Sat, 8 Mar 2008 21:46:22 -0500 (EST)
Subject: [Pw_forum] ultrasoft pseudopotential
In-Reply-To: <1205030646.3075.7.camel@fc7>
References: <1205030646.3075.7.camel@fc7>
Message-ID: <Pine.LNX.4.64.0803082144080.8584@localhost.localdomain>

On Sun, 9 Mar 2008, Y.L. Xie wrote:

YX> Dear PWSCF users,
YX>  I find a "good" method  to make uspp (ultrasoft pseudopotential),
YX> which can give  very precise results. If you need the pseudopotentials,
YX> please email me for more details. 

how about making your pseudopotentials available
through the PWScf/QE webpages? ... and document your
"method" so others can benefit from it independently?

i guess a lot of people would be happy to use "good"
pseudopotentials and cite your corresponding paper.

cheers,
   axel.

YX> 
YX> Best
YX> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From baroni at sissa.it  Sun Mar  9 08:26:15 2008
From: baroni at sissa.it (Stefano Baroni)
Date: Sun, 9 Mar 2008 08:26:15 +0100
Subject: [Pw_forum] ultrasoft pseudopotential
In-Reply-To: <1205030646.3075.7.camel@fc7>
References: <1205030646.3075.7.camel@fc7>
Message-ID: <AADDA68D-2C37-4C2E-8DB5-C7B6E349A1E1@sissa.it>

Dear Y.L. Xie:

this is good nuews indeed. I am sure people here would gratefully  
welcome your advances. May I suggest that it would be even greater if  
you were to share your advances with everybody here, not only with  
those (many, I am sure!) who will write you?

Best wishes,
Stefano Baroni

On Mar 9, 2008, at 3:44 AM, Y.L. Xie wrote:

> Dear PWSCF users,
>  I find a "good" method  to make uspp (ultrasoft pseudopotential),
> which can give  very precise results. If you need the  
> pseudopotentials,
> please email me for more details.
>
> Best
> -- 
> the department of physics,
> SYIAE,China
> www.syiae.edu.cn
> Y.L. Xie <xylnew at gmail.com>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html

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From j.antonio.montoya at gmail.com  Sun Mar  9 08:36:52 2008
From: j.antonio.montoya at gmail.com (j.antonio.montoya at gmail.com)
Date: Sun, 9 Mar 2008 07:36:52 +0000
Subject: [Pw_forum] bfgs vc-relaxation in 4.0cvs
In-Reply-To: <1d9d5d9d0803081702y3cb9f080p7d3526344765cbeb@mail.gmail.com>
References: <1d9d5d9d0803081702y3cb9f080p7d3526344765cbeb@mail.gmail.com>
Message-ID: <1532578610-1205048213-cardhu_decombobulator_blackberry.rim.net-1686028191-@bxe040.bisx.prod.on.blackberry>


Dear Jess, that one is in fact one of the specific parts of the code that we need to test deeply. Please post your input so tha we can try to see under which conditions this is hapenening and fix it.

Meanwhile try to use the flag "nosym" just to see if you manage to get reasonable results.

Thanks,

J. Montoya
jmontoya at ciw.edu


Sent via BlackBerry by AT&T

-----Original Message-----
From: "Jess Kondor" <kondor.jess at gmail.com>

Date: Sat, 8 Mar 2008 19:02:40 
To:pw_forum at pwscf.org
Subject: [Pw_forum] bfgs vc-relaxation in 4.0cvs


Dear all,

?I have noticed that new pre-release 4.0CVS version has an option to optimize cell parameters using BFGS method. However, when using this option, the computation often fails with message "from checkallsym : not orthogonal operation".? I'm probably wrong, but I thought that BFGS should not break the symmetry. Is it correct?
 
Regards,
? JK
? 

-- 
===================================== 
Jess Kondor

PICYT, Av. Venustiano Carranza 2425-A, San Luis Potos? 78210, M?xico

===================================== _______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum


From hyello25 at gmail.com  Sun Mar  9 10:50:50 2008
From: hyello25 at gmail.com (hyello25 Qgrui)
Date: Sun, 9 Mar 2008 17:50:50 +0800
Subject: [Pw_forum] questions about some parameter in cp.x
Message-ID: <a44e04ef0803090150s4f5f51d4hcd200f2b2c3e538c@mail.gmail.com>

Hi, everyone,


I took some time to use cp.x in PWSCF. And about some parameters in vc-cp
situation, I am puzzled.

In the IONS namelist,
(1) ion_nstep
     The ion_nstep default value is 1, does it mean calculate 1 time
electronic WFs then then to do ionic step? If so, maybe in an adiabatic
dynamic, 1 step means more time consuming. So, a little larger ion_nstep,
but not to much, may save time to do a MD calculation and keep the dynamic
adiabatic at the same time. Is it right? What possible value we often set
this parameter, 3 or 5 or 10 or larger? How and when we are able to  know
the dynamic process is not adiabatic?

(2) fnosep
    As mentioned in the Doc/input_CP, fnosep means the oscillation freq. of
the nose thermostat. While in the Doc/INPUT.HOWTO, I was told
QNP=2*g*Kb/Omega^2, where Omega is the typical ionic frequency. Dose fnosep
and Omega represent the same thing?
    If a system was calculated with the phonon frequency at Gamma point,
such as 100cm^-1, 200cm^-1, 500cm^-1 respective, How should I set the
fnosep? is fnosep=7.5 ok, because of 3 THz=100cm^-1 and Omega should be half
of the maximum phonon freq?

In the SYSTEM namelist,
(3)ecfixed, qcutz, q2sigma
    What is the general value we often use in vc-MD process?  I think this
question is stupid, these parameters value may come from experience. While
how can I know, the value I set is ok or bad?


Thanks in advance.

Bests,

Qian
Dept. of Physics, NJU
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From eariel99 at gmail.com  Sun Mar  9 15:47:26 2008
From: eariel99 at gmail.com (Eduardo Ariel Menendez Proupin)
Date: Sun, 9 Mar 2008 10:47:26 -0400
Subject: [Pw_forum] questions on the acoustic sum rule crystal
Message-ID: <be564dcb0803090747x4eef9fe8xea798cd9c49351f@mail.gmail.com>

Hi,

Question 1. This question is about the Acoustic Sum Rule in phonon
calculations. Is there a reference to learn about the option zasr='crystal'?

Is 'crystal' always better than 'simple' ?

  !     zasr       :  Indicates type of Acoustic Sum Rules used for the Born
  !                   effective charges (character):
  !                   - 'no': no Acoustic Sum Rules imposed (default)
  !                   - 'simple':  previous implementation of the asr used
  !                     (3 translational asr imposed by correction of
  !                     the diagonal elements of the force-constants matrix)
  !                   - 'crystal': 3 translational asr imposed by optimized
  !                      correction of the IFC (projection).

Question 2. Consider the calculation of the phonon DOS, as in example 06.
The ASR can be imposed in the run of q2r and/or in the run of matdyn, let's
say
There are four combinations of zasr-asr in q2r an matdyn
        q2r          matdyn
 1       no         no
 2       no         crystal
 3      crystal    no
 4      crystal    crystal

Should  there be  differences in the final DOS in the combinations 2, 3, and
4?

-- 
Eduardo Menendez
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From marzari at MIT.EDU  Sun Mar  9 16:08:28 2008
From: marzari at MIT.EDU (Nicola Marzari)
Date: Sun, 09 Mar 2008 11:08:28 -0400
Subject: [Pw_forum] questions on the acoustic sum rule crystal
In-Reply-To: <be564dcb0803090747x4eef9fe8xea798cd9c49351f@mail.gmail.com>
References: <be564dcb0803090747x4eef9fe8xea798cd9c49351f@mail.gmail.com>
Message-ID: <47D3FD6C.3060803@mit.edu>

Eduardo Ariel Menendez Proupin wrote:
> Hi,
> 
> Question 1. This question is about the Acoustic Sum Rule in phonon 
> calculations. Is there a reference to learn about the option 
> zasr='crystal'?
> Is 'crystal' always better than 'simple' ?


I think "crystal" was implemented by Nicolas Mounet - a MSc student here
in our group - and was based on the idea that the IFCs are a vector in
a multi-dimensional space, and you should take the projection of these 
onto the hypersurface where the ASR are satisfied. I'd think it's
better, in that it imposed simultaneously all constraints in the
least disruptive way, if oyu are happy with the cartesian metrics
for the distance; it might take a lot of memory or time in really large
systems.

It's described in his thesis - I'd be happy to send it. We never 
published it, but maybe it's time - a recent PRB by Mingo also discusses 
it, and introduces another alternative based on Lagrangian multipliers.
> 
> Question 2. Consider the calculation of the phonon DOS, as in example 
> 06. The ASR can be imposed in the run of q2r and/or in the run of 
> matdyn, let's say
> There are four combinations of zasr-asr in q2r an matdyn
>         q2r          matdyn
>  1       no         no
>  2       no         crystal
>  3      crystal    no
>  4      crystal    crystal
> 
> Should  there be  differences in the final DOS in the combinations 2, 3, 
> and 4?

I'd like to know myself -but last time I looked into the q2r and
maydyn was 16 years ago :-( . Maybe you could report any differences
(rather than in the DOS, I'd look at low energy acoustic phonons, both
at Gamma but especially close to gamma, but not really there).

					nicola


---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

From shruba at gmail.com  Mon Mar 10 08:47:10 2008
From: shruba at gmail.com (shruba at gmail.com)
Date: Mon, 10 Mar 2008 03:47:10 -0400
Subject: [Pw_forum] calculation with 'CONSTRAINTS' cards
Message-ID: <822f4ec80803100047q3934e74es7ef3114f7dfc934b@mail.gmail.com>

Dear all Pwscf forum users,

                         I am trying to run structural optimization using
'CONSTRAINTS' cards, form this link
http://ocw.mit.edu/NR/rdonlyres/Materials-Science-and-Engineering/3-320Spring-2005/6BC5DD49-CE4B-4397-BF9C-7A2073A6CF37/0/INPUT_PW.txt
 I checked the  keyword  'constrained-damp' and also I got the keywords in
pwgui, but when i am trying to use this, program is giving me  the error
message '   ion_dynamics 'constrained-damp' not allowed'. Can you please
tell me what  i need to specify in  ion-dynamics  =? .
               Sorry  for this question , I read the manual but  I am not
clear about it and I try to look for other Internet resources  espresso
examples and for old forum messages but I did not get much information, If
you please help me by providing any  information that will be really
helpful.
           thanks in advance.
                               shruba gangopadhyay



-- 
shruba gangopadhyay
graduate student
department of chemistry
university of central florida
orlando, FL-32826
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
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From stewart at cnf.cornell.edu  Mon Mar 10 14:47:46 2008
From: stewart at cnf.cornell.edu (stewart at cnf.cornell.edu)
Date: Mon, 10 Mar 2008 09:47:46 -0400
Subject: [Pw_forum] questions on the acoustic sum rule crystal
In-Reply-To: <47D3FD6C.3060803@mit.edu>
References: <be564dcb0803090747x4eef9fe8xea798cd9c49351f@mail.gmail.com>
	<47D3FD6C.3060803@mit.edu>
Message-ID: <20080310134746.48907.qmail@mail.spidergraphics.com>

Hi Eduardo, 

If you are interested in learning more about the Lagrangian approach for the 
acoustic sum rule, the full reference for the paper is: 

N. Mingo, D. A. Stewart, D. A. Broido, and D. Srivastava, ?Phonon 
transmission through defects in nanotubes from first principles?, Physical 
Review B 77, 033418 (2008) 

I also have a local copy of it stored on my webpage. 

http://www.people.cornell.edu/pages/das248/ 

We developed this approach while working on some thermal transport 
calculations for nanotubes using real space force constants from the Siesta 
code.  It should be able to handle fairly large systems.  I think the 
largest we have used it on so far is a 7 unit cell (6,0) nanotube. 

Best regards, 

Derek
 

Nicola Marzari writes: 

> Eduardo Ariel Menendez Proupin wrote:
>> Hi, 
>> 
>> Question 1. This question is about the Acoustic Sum Rule in phonon 
>> calculations. Is there a reference to learn about the option 
>> zasr='crystal'?
>> Is 'crystal' always better than 'simple' ?
>  
> 
> I think "crystal" was implemented by Nicolas Mounet - a MSc student here
> in our group - and was based on the idea that the IFCs are a vector in
> a multi-dimensional space, and you should take the projection of these 
> onto the hypersurface where the ASR are satisfied. I'd think it's
> better, in that it imposed simultaneously all constraints in the
> least disruptive way, if oyu are happy with the cartesian metrics
> for the distance; it might take a lot of memory or time in really large
> systems. 
> 
> It's described in his thesis - I'd be happy to send it. We never 
> published it, but maybe it's time - a recent PRB by Mingo also discusses 
> it, and introduces another alternative based on Lagrangian multipliers.
>> 
>> Question 2. Consider the calculation of the phonon DOS, as in example 
>> 06. The ASR can be imposed in the run of q2r and/or in the run of 
>> matdyn, let's say
>> There are four combinations of zasr-asr in q2r an matdyn
>>         q2r          matdyn
>>  1       no         no
>>  2       no         crystal
>>  3      crystal    no
>>  4      crystal    crystal 
>> 
>> Should  there be  differences in the final DOS in the combinations 2, 3, 
>> and 4?
> 
> I'd like to know myself -but last time I looked into the q2r and
> maydyn was 16 years ago :-( . Maybe you could report any differences
> (rather than in the DOS, I'd look at low energy acoustic phonons, both
> at Gamma but especially close to gamma, but not really there). 
> 
> 					nicola 
> 
> 
> ---------------------------------------------------------------------
> Prof Nicola Marzari   Department of Materials Science and Engineering
> 13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
> tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum 
> 
 


################################
Derek Stewart, Ph. D.
Scientific Computation Associate
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856

From egk at gatech.edu  Mon Mar 10 14:43:31 2008
From: egk at gatech.edu (EG Kim)
Date: Mon, 10 Mar 2008 09:43:31 -0400
Subject: [Pw_forum] Significant figures of band energies
Message-ID: <1205156611.47d53b0345047@webmail.mail.gatech.edu>

Dear Colleagues,

Would there be an input parameter in version 3.2.3 that controls the number of
significant figures of printed band energies?

Although the default number of decimal points (3 in the band structure output
and 4 in the standard output) is sufficient for plotting and a qualitative study
of the band shape, I oftentimes find it not enough.  When one calculates, using
a finite difference method, the effective mass (or the inverse of the curvature)
at the band edges in systems like organic semiconductors, for which bands are
quite flat, it becomes crucial to have better resolved energies for smallest
possible dk.  Things are further complicated by the fact that the dimensions of
the Brillouin zone are quite small (or the crystal unit cell is quite large in
general), imposing an upper limit on how large one can go for dk.

Regards,

EG Kim

--
+ -
| E.-G. Kim, Ph.D.
| School of Chemistry and Biochemistry
| 901 Atlantic Drive NW
| Georgia Institute of Technology
| Atlanta, GA 30332-0001
| U.S.A.
+ -
| +1.215.327.7315
| egk at gatech.edu
+ -

From giannozz at nest.sns.it  Mon Mar 10 19:01:38 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 10 Mar 2008 19:01:38 +0100
Subject: [Pw_forum] Significant figures of band energies
In-Reply-To: <1205156611.47d53b0345047@webmail.mail.gatech.edu>
References: <1205156611.47d53b0345047@webmail.mail.gatech.edu>
Message-ID: <47D57782.7050101@nest.sns.it>

EG Kim wrote:

> Would there be an input parameter in version 3.2.3 that controls the 
> number of significant figures of printed band energies?

no, there isn't one, and I hope there will never be one. First of all,
there are already way too many input options. Second, we already print
way too many (in-)significant figures. Third, data with full precision
is available from data file. The print format can be easily changed
anyway (routine print_ks_energies in the CVS version)

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at nest.sns.it  Mon Mar 10 19:04:34 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 10 Mar 2008 19:04:34 +0100
Subject: [Pw_forum] How to get ionization potential
In-Reply-To: <f35cc03414302.47d1d9ca@Princeton.EDU>
References: <mailman.6465.1204870481.6344.pw_forum@pwscf.org>
	<f35cc03414302.47d1d9ca@Princeton.EDU>
Message-ID: <47D57832.7090608@nest.sns.it>

Jianguo Wang (jianguow at Princeton.EDU) wrote:

> Any one has the experiences to calculate the ionization potential
> of some molecules. Would do please give some indications to me.

I have no experience, but it should be feasible, using corrections
for charged systems (Makov-Payne or better)

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at nest.sns.it  Mon Mar 10 19:08:59 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 10 Mar 2008 19:08:59 +0100
Subject: [Pw_forum] calculation with 'CONSTRAINTS' cards
In-Reply-To: <822f4ec80803100047q3934e74es7ef3114f7dfc934b@mail.gmail.com>
References: <822f4ec80803100047q3934e74es7ef3114f7dfc934b@mail.gmail.com>
Message-ID: <47D5793B.8050107@nest.sns.it>

shruba at gmail.com wrote:

>  I checked the  keyword  'constrained-damp' and also I got the keywords 
> in pwgui, but when i am trying to use this, program is giving me  the 
> error message '   ion_dynamics 'constrained-damp' not allowed'.

where do you see a 'constrained-damp' keyword? I don't see any
in recent versions of the code.

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From ylli at theory.issp.ac.cn  Tue Mar 11 13:09:31 2008
From: ylli at theory.issp.ac.cn (Li yan-ling)
Date: Tue, 11 Mar 2008 20:09:31 +0800 (CST)
Subject: [Pw_forum] k point selection.
Message-ID: <49917.137.189.4.2.1205237371.squirrel@210.73.16.4>

Dear all users,

Now I'm learing to calculate the energy band or phonon dispersion by using
PWSCF code. For example 06, I got a different result by using Xcrysden
generating k points path (selecting the same high symmetry point as the
matdyn.in file in example 06). Now I want to know how to generate the
accurate k points path.

By the way, if one of you can help me generate a k point path about
hexagonal crystal with P63/mcc sacegroup(No. 194), it's my pleasure. I try
to get it myself, but fail to date.  If Ok, please email the k point file
to me.

Thanks in advance.

Yanling Li.





From giannozz at nest.sns.it  Tue Mar 11 13:31:04 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 11 Mar 2008 13:31:04 +0100
Subject: [Pw_forum] questions about some parameter in cp.x
In-Reply-To: <a44e04ef0803090150s4f5f51d4hcd200f2b2c3e538c@mail.gmail.com>
References: <a44e04ef0803090150s4f5f51d4hcd200f2b2c3e538c@mail.gmail.com>
Message-ID: <47D67B88.2000407@nest.sns.it>

hyello25 Qgrui wrote:

> (1) ion_nstep  

"ion_nstepe". Used only for dynamics on the Born-Oppenheimer surface,
i.e. with electrons on the ground state. It is not used for the
Car-Parrinello dynamics. I am not even sure it is really used

>     As mentioned in the Doc/input_CP, fnosep means the oscillation freq. 
> of the nose thermostat. While in the Doc/INPUT.HOWTO, I was told 
> QNP=2*g*Kb/Omega^2, where Omega is the typical ionic frequency. Dose 
> fnosep and Omega represent the same thing?

you are answering your own question: no.

>     If a system was calculated with the phonon frequency at Gamma point, 
> such as 100cm^-1, 200cm^-1, 500cm^-1 respective, How should I set the 
> fnosep? is fnosep=7.5 ok, because of 3 THz=100cm^-1 and Omega should be 
> half of the maximum phonon freq?

the best way to know is to try

>  In the SYSTEM namelist,
> (3)ecfixed, qcutz, q2sigma
>     What is the general value we often use in vc-MD process?  I think 
> this question is stupid, these parameters value may come from 
> experience. While how can I know, the value I set is ok or bad?

some explanation here:

http://www.quantum-espresso.org/wiki/index.php/Methodological_Background#Stress

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From vormar at gmail.com  Tue Mar 11 14:18:41 2008
From: vormar at gmail.com (Marci)
Date: Tue, 11 Mar 2008 14:18:41 +0100
Subject: [Pw_forum] H pseudopotential
Message-ID: <34ad5960803110618m2d54d0ajd129e87013c1a147@mail.gmail.com>

Dear PWscf users,
Im looking for a norm-conserving PBE type pseudopotential for hydrogen. Im
not very experienced in making pseudos so if someone has a well-tested
pseudo please send it to me.
Thanks a lot,
Marton Voros
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From egk at gatech.edu  Tue Mar 11 14:48:25 2008
From: egk at gatech.edu (EG Kim)
Date: Tue, 11 Mar 2008 09:48:25 -0400
Subject: [Pw_forum] Pw_forum Digest, Vol 9, Issue 11
In-Reply-To: <mailman.1.1205219798.21859.pw_forum@pwscf.org>
References: <mailman.1.1205219798.21859.pw_forum@pwscf.org>
Message-ID: <1205243305.47d68da9054e4@webmail.mail.gatech.edu>

Dear Prof. Giannozzi,

Thanks much for the reply.  Conor Hogan also tipped off me about the data file
the other day.

Regards,

EG

> ------------------------------
>
> Message: 4
> Date: Mon, 10 Mar 2008 19:01:38 +0100
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Subject: Re: [Pw_forum] Significant figures of band energies
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <47D57782.7050101 at nest.sns.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> EG Kim wrote:
>
> > Would there be an input parameter in version 3.2.3 that controls the
> > number of significant figures of printed band energies?
>
> no, there isn't one, and I hope there will never be one. First of all,
> there are already way too many input options. Second, we already print
> way too many (in-)significant figures. Third, data with full precision
> is available from data file. The print format can be easily changed
> anyway (routine print_ks_energies in the CVS version)
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>

--
+ -
| Eung-Gun Kim, Ph.D.
| School of Chemistry and Biochemistry
| 901 Atlantic Drive NW
| Georgia Institute of Technology
| Atlanta, GA 30332-0001
| U.S.A.
+ -
| +1.215.327.7315
| egk at gatech.edu
+ -

From nusrat.jahan83 at yahoo.com  Tue Mar 11 17:10:07 2008
From: nusrat.jahan83 at yahoo.com (Nusrat Jahan)
Date: Tue, 11 Mar 2008 09:10:07 -0700 (PDT)
Subject: [Pw_forum] Problem to calculate Charge density measurement of
	Tantalum diboride(TaB2)
Message-ID: <751581.86742.qm@web45807.mail.sp1.yahoo.com>

Dear all,

I want to calculate and  plot Charge  Density  of Tantalum diboride  but    I cannot  find out the exact plot  for  Charge density calculation of Tantalum diboride. I have written the calculation procedure given below.


&inputpp
    prefix='tab2'
   
outdir='/home/mamun/output/tmp/'
   
filplot='tab2.charge'
    plot_num=0
 /
 &plot
    nfile=1
   
filepp(1)='tab2.charge'
    iflag=2
    output_format=2
   
fileout='tab2.rho.dat'
   
e1(1)=1.0,e1(2)=0.0,e1(3)=0.0,
    e2(1)=0.0,e2(2)=1.0,e2(3)=0.0,
   
x0(1)=0.0,x0(2)=0.0,x0(3)=0.0
    nx=40,ny=40,
 /
 
 
&plotrho
   tab2.rho.dat
   tab2.rho.ps
   n
   0.0275090.762240 0.200



Please give your advise to solve this problem.



with regards



Nusrat





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From yrehem at mac.com  Tue Mar 11 20:49:52 2008
From: yrehem at mac.com (Yaser Rehem)
Date: Tue, 11 Mar 2008 12:49:52 -0700
Subject: [Pw_forum] seeking transition metal oxide atomic positions and cell
	vectors
Message-ID: <0A6F1FBD-ABC9-4A88-9C29-2DF9EFF67783@mac.com>

Dear All-

Can anyone provide me with a the atomic positions and cell vectors for  
an intercalated transition metal oxide, e.g. NaFe02, or LiCoO2, or  
LiNiO2, or LiMnO4 ...  you get the picture.

I've been unable to find any online.  I could make my own, but the  
structure is too large for me to relax in any reasonable time on my  
little system if the coordinates are far from optimal.

Thank you!

-Yaser Rehem
Rehem Research & Consulting

From kazempoor2000 at yahoo.com  Wed Mar 12 08:36:08 2008
From: kazempoor2000 at yahoo.com (ali kazempoor)
Date: Wed, 12 Mar 2008 00:36:08 -0700 (PDT)
Subject: [Pw_forum] dangling bond
Message-ID: <693031.46388.qm@web33107.mail.mud.yahoo.com>

Dear all
I am working on nanowire and i want to know about
dangling bond on nanowire lateral facets. can i view
or analyze orbitals shape on nanowire facets by pp.x?
if you have any comment please write for me.
thanks 


      ____________________________________________________________________________________
Never miss a thing.  Make Yahoo your home page. 
http://www.yahoo.com/r/hs

From igor at ffh.bg.ac.yu  Wed Mar 12 09:28:36 2008
From: igor at ffh.bg.ac.yu (Igor Pasti)
Date: Wed, 12 Mar 2008 09:28:36 +0100
Subject: [Pw_forum] charged species
Message-ID: <1205310516.47d7943481ba8@mail.ffh.bg.ac.yu>

Dear QE users,

I was wondering if it is possible to study charged species with QE. For 
example, is it possible to define OH- ion adsorbed on Ni surface in such a way 
that charge is localised on O atom. If this is possible, I would greatly 
appreciate if anyone can tell me how to do that.

Regards,

Igor Pasti
-- 
Igor Pasti, Faculty of Physical Chemistry, University of Belgrade
Studentski trg 12, Belgrade





From marzari at MIT.EDU  Wed Mar 12 10:41:52 2008
From: marzari at MIT.EDU (Nicola Marzari)
Date: Wed, 12 Mar 2008 05:41:52 -0400
Subject: [Pw_forum] charged species
In-Reply-To: <1205310516.47d7943481ba8@mail.ffh.bg.ac.yu>
References: <1205310516.47d7943481ba8@mail.ffh.bg.ac.yu>
Message-ID: <47D7A560.90503@mit.edu>

Igor Pasti wrote:
> Dear QE users,
> 
> I was wondering if it is possible to study charged species with QE. For 
> example, is it possible to define OH- ion adsorbed on Ni surface in such a way 
> that charge is localised on O atom. If this is possible, I would greatly 
> appreciate if anyone can tell me how to do that.
> 
> Regards,
> 
> Igor Pasti


Hi Igor,


1) you can define the number of electrons in your unit cell at will

2) with some care, you can then minimize the errors deriving from having
a unit cell with a number of electrons different from the sum of
ionic valence charges (see e.g. a recent arxiv.org post by Dabo et al.,
and references therein). Since in periodic conditions it you cannot have
a charged unit cell, the electrostatic algorithms in the code 
automatically assume a compensating background - understanding how this
compensation changes your results is important.

3) the charge defined in 1) will go wherever your hamiltonian tells it 
to go - LDA or GGA sometimes perform poorly in this respect.

In your case, if you want to study a negatively charged adsorbed OH^-, 
you need to specify the number of electrons (one more the ones that
PWSCF would choose), and make sure your errors from the compensating 
background are not too large (e.g. change the amount of vacuum, or the 
lateral dimensions). Then, you hope that generically GGA will correctly
assign one more electron around OH - do a charge density difference 
between the calculation done with the charged system, and the neutral 
system, and see where the extra electron has gone.

Last, compare your results with experiments - e.g. the vibrational
frequencies for your group, charged or neutral, and see if it all
makes sense (see e.g. also Dabo et al JACS 2007).

			nicola


-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

From giannozz at nest.sns.it  Wed Mar 12 15:18:25 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 12 Mar 2008 15:18:25 +0100
Subject: [Pw_forum] dangling bond
In-Reply-To: <693031.46388.qm@web33107.mail.mud.yahoo.com>
References: <693031.46388.qm@web33107.mail.mud.yahoo.com>
Message-ID: <47D7E631.6010502@nest.sns.it>

ali kazempoor wrote:

> I am working on nanowire and i want to know about
> dangling bond on nanowire lateral facets. can i view
> or analyze orbitals shape on nanowire facets by pp.x?

you can make 2-d contous plots or 3-d isosurface plots
of any wavefunction. Of course you have to pick the
interesting ones in the interesting region of space

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From asafis at yahoo.com.br  Wed Mar 12 22:47:27 2008
From: asafis at yahoo.com.br (=?iso-8859-1?q?=C1lvaro=20Alves?=)
Date: Wed, 12 Mar 2008 18:47:27 -0300 (ART)
Subject: [Pw_forum] chdens.x
In-Reply-To: <47D7A560.90503@mit.edu>
Message-ID: <313959.76728.qm@web52305.mail.re2.yahoo.com>

Hi. Why chdens.x was not created after the
espresso-3.1.1 was Compiled ?

                  Alvaro

__________________________________________________
Fale com seus amigos  de gra?a com o novo Yahoo! Messenger 
http://br.messenger.yahoo.com/ 

From Giovanni.Cantele at na.infn.it  Wed Mar 12 23:29:08 2008
From: Giovanni.Cantele at na.infn.it (Giovanni Cantele)
Date: Wed, 12 Mar 2008 23:29:08 +0100
Subject: [Pw_forum] chdens.x
In-Reply-To: <313959.76728.qm@web52305.mail.re2.yahoo.com>
References: <313959.76728.qm@web52305.mail.re2.yahoo.com>
Message-ID: <47D85934.70201@na.infn.it>

?lvaro Alves ha scritto:
> Hi. Why chdens.x was not created after the
> espresso-3.1.1 was Compiled ?
>
>                   Alvaro
>   
Dear Alvaro,
because you don't need it anymore.
 From Change log:
2005-09-13 22:30  giannozz

        * Doc/INPUT_CHDENS, Doc/INPUT_PP, PP/Makefile, PP/chdens.f90,
          PP/postproc.f90, PW/clean_pw.f90, examples/example05/README,
          examples/example05/run_example, examples/example16/README,
          examples/example16/run_example:

        chdens.x merged into pp.x - all functionalities are still there
        and it is still possible to do the two steps independently.
        The output is basically the sum of the two outputs with minor
        differences. Documentation and examples updated, GUI not yet.

from Doc/INPUT_PP you may see that now the input of pp.x can do both 
tasks (namely, post-processing + files needed for plotting) through two 
namelists, &inputpp and &plot.

Giovanni

From sagarambavale at yahoo.co.in  Thu Mar 13 08:40:19 2008
From: sagarambavale at yahoo.co.in (ambavale sagar)
Date: Thu, 13 Mar 2008 13:10:19 +0530 (IST)
Subject: [Pw_forum] linking fftw?
Message-ID: <93893.37832.qm@web94603.mail.in2.yahoo.com>

hi, i am trying to install espresso on my pc with gfortran and fftw v2 .
configure runs successfully but its message shows :( i have made some lines of message bold which i think should be looked at)



 

				
	<!--
		@page { size: 8.5in 11in; margin: 0.79in }
		P { margin-bottom: 0.08in }
	-->
	[phy at localhost espresso-3.2.3]$
./configure 

checking build system type...
i686-pc-linux-gnu 

checking architecture... ia32 

checking for ifort... no 

checking for ifc... no 

checking for pgf90... no 

checking for pathf95... no 

checking for g95... no 

checking for gfortran... gfortran 

configure: WARNING: In the future,
Autoconf will not detect cross-tools 

whose name does not start with the host
triplet.  If you think this 

configuration is useful to you, please
write to autoconf at gnu.org. 
checking for Fortran 77 compiler
default output file name... a.out 

checking whether the Fortran 77
compiler works... yes 

checking whether we are cross
compiling... yes 

checking for suffix of executables... 

checking for suffix of object files...
o 

checking whether we are using the GNU
Fortran 77 compiler... yes 

checking whether gfortran accepts -g...
yes 

checking for mpif90... no 

checking for gfortran... gfortran 

checking whether we are using the GNU
Fortran 77 compiler... yes 

checking whether gfortran accepts -g...
yes 

checking version of gfortran... unknown

setting F90... gfortran 

setting MPIF90... gfortran 

checking for cc... cc 

checking whether we are using the GNU C
compiler... yes 

checking whether cc accepts -g... yes 

checking for cc option to accept ISO
C89... none needed 

setting CC... cc 

checking how to run the C
preprocessor... cc -E 

checking for grep that handles long
lines and -e... /bin/grep 

checking for egrep... /bin/grep -E 

checking for ANSI C header files... yes

checking for sys/types.h... yes 

checking for sys/stat.h... yes 

checking for stdlib.h... yes 

checking for string.h... yes 

checking for memory.h... yes 

checking for strings.h... yes 

checking for inttypes.h... yes 

checking for stdint.h... yes 

checking for unistd.h... yes 

checking for int *... yes 

checking size of int *... 4 

checking malloc.h usability... yes 

checking malloc.h presence... yes 

checking for malloc.h... yes 

checking for struct mallinfo.arena...
yes 

checking for f77... no 

checking for gfortran... gfortran 

checking whether we are using the GNU
Fortran 77 compiler... yes 

checking whether gfortran accepts -g...
yes 

setting F77... gfortran 

setting FFLAGS... -O3 

setting F90FLAGS... $(FFLAGS) -x
f95-cpp-input 

setting FFLAGS_NOOPT... -O0 

setting CFLAGS... -O3 

setting CPP... cpp 

setting CPPFLAGS... -P -traditional 

setting LD... gfortran 

setting LDFLAGS... 

setting AR... ar 

setting ARFLAGS... ruv 

setting ARFLAGS_DYNAMIC...ruv 

checking whether make sets $(MAKE)...
yes 

checking whether Fortran files must be
preprocessed... no 

checking how to get verbose linking
output from gfortran... -v 

checking for Fortran 77 libraries of
gfortran...  -L/usr/lib/gcc/i386-redhat-linux/4.1.2
-L/usr/lib/gcc/i386-redhat-linux/4.1.2/../../.. -lgfortranbegin
-lgfortran -lm 

checking for dummy main to link with
Fortran 77 libraries... none 

checking for Fortran 77 name-mangling
scheme... lower case, underscore, no extra underscore 

checking for library containing
dgemm... no 

in /opt/intel/mkl/*/lib/32: checking
for library containing dgemm... no 

in /opt/intel/mkl*/lib/32: checking for
library containing dgemm... no 

in /cineca/prod/intel/lib: checking for
library containing dgemm... no 

checking for library containing
dgemm... no 

in /usr/local/lib: checking for library
containing dgemm... no 

checking for library containing
dgemm... no 

in /usr/local/lib: checking for library
containing dgemm... no 

checking for library containing
zggev... no 

in /usr/local/lib: checking for library
containing zggev... no 
setting BLAS_LIBS... ../flib/blas.a 

setting LAPACK_LIBS... ../flib/lapack.a

checking for library containing
fftwnd... -lfftw 

setting FFT_LIBS... -lfftw 

checking for library containing
fftwnd... (cached) -lfftw 

checking fftw.h usability... yes 

checking fftw.h presence... yes 

checking for fftw.h... yes 

setting MASS_LIBS... 

checking for library containing
mpi_init... no 

setting MPI_LIBS... 

checking for library containing
mpi_init... (cached) no 

setting DFLAGS... -D__FFTW 

setting IFLAGS... -I../include 

setting FDFLAGS... $(DFLAGS) 

checking for ranlib... ranlib 

setting RANLIB... ranlib 

configure: creating ./config.status 

config.status: creating
include/fft_defs.h 

config.status: creating make.sys 

config.status: creating configure.msg 

config.status: creating
include/c_defs.h 

config.status: include/c_defs.h is
unchanged 

--------------------------------------------------------------------

ESPRESSO can take advantage of several
optimized numerical libraries 

(essl, fftw, mkl...).  This configure
script attempts to find them, 

but may fail if they have been
installed in non-standard locations. 

If a required library is not found, the
local copy will be compiled. 



The following libraries have been
found: 

  BLAS_LIBS=../flib/blas.a 

  LAPACK_LIBS=../flib/lapack.a 

  FFT_LIBS= -lfftw 
Please check if this is what you
expect. 



If any libraries are missing, you may
specify a list of directories 

to search and retry, as follows: 

  ./configure LIBDIRS="list of
directories, separated by spaces" 



Parallel environment not detected \(is
this a parallel machine?\).\ 

Configured for compilation of serial
executables. 



For more info, read the ESPRESSO User's
Guide (Doc/users-guide.tex). 

--------------------------------------------------------------------

configure: success 








while "make all" gives following error which i think is related to linking problem and arose due to LDFLAG variable value.



.............................................
.......................................
.........................................


gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c problem_size.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c init.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c init_run.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c inner_loop.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c runsd.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c runcg_ion.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c rundiis.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c main.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c path_routines.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c main_loops.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c cplib_meta.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c metaxc.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c move_electrons.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c nl_base.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c nlcc.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c nl.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c optical.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c ortho.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c para.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c periodic.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c phasefactor.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c vanderwaals.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c potentials.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c print_out.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c pseudopot_sub.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c qmatrixd.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c qqberry.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c redis.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c restart.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c runcp.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c smd_modules.f90 

gfortran: -lfftw: linker input file
unused because linking not done 

gfortran -O3 -x f95-cpp-input -D__FFTW
-I../include  -lfftw -I./  -I../Modules  -I../iotk/src -I../PW 
-I../PH  -I../CPV -c smcp.f90 

 In file smcp.f90:677 



             &     ( 1,
sm_ndr,h,hold,nfi,rep_el(sm_k)%c0,rep_el(sm_k)%cm,rep(s 

                   1 

Error: Actual argument at (1) must be
definable to match dummy INTENT = OUT/INOUT 

make[1]: *** [smcp.o] Error 1 

make[1]: Leaving directory
`/home/phy/public/espresso-3.2.3/CPV' 

make: *** [cp] Error 2 

[phy at localhost espresso-3.2.3]$ 



so now what should i do???

thank you.


Sagar Ambavale
PhD student
m.s. university of baroda
india




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From giannozz at nest.sns.it  Thu Mar 13 14:01:04 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 13 Mar 2008 14:01:04 +0100
Subject: [Pw_forum] linking fftw?
In-Reply-To: <93893.37832.qm@web94603.mail.in2.yahoo.com>
References: <93893.37832.qm@web94603.mail.in2.yahoo.com>
Message-ID: <B2D13DCF-2A74-4D0F-99B6-9E2C766EF45A@nest.sns.it>


On Mar 13, 2008, at 8:40 , ambavale sagar wrote:

> so now what should i do???

first of all, what you should have done:

1) "disable html when posting to pw_forum".
Your post looks so crappy on my mailer that it is barely readable.

2) "distinguish between relevant and irrelevant messages".
You have an error in compilation. It has nothing to do with
warnings on future autoconf changes, warning on unused
options (-lfftw), etc. etc.

3) "read the documentation". There are pages and pages in the user
guide on compilation problems,

Quick fix, if you do not need CP, do not compile it. If you need it,
try the 4.0CVS version of q-e, or a more recent version of gfortran,
or a different compiler.

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From jdai3 at mail.ustc.edu.cn  Thu Mar 13 14:34:04 2008
From: jdai3 at mail.ustc.edu.cn (Jun Dai)
Date: Thu, 13 Mar 2008 21:34:04 +0800
Subject: [Pw_forum] How to compile pwscf on hp-ux ia64
Message-ID: <405415244.10839@ustc.edu.cn>

Dear QE users,

my platform is HP-UX IA64, and i have modified the ~/iotk/src/Makefile by adding
"ARFLAGS=ruv", coz without this line i got "ar -k" error, but i still get the
following error, i checked the make.depend file in ~/PW, but i found the
dependence was right, the quantity ??startingpot?? has defined in module
input_parameters, can anyone share a make.sys that works for this platform or
share some experinces. Thanks in advance!


f90 +O2 -w +cpp=yes +Odataprefetch +Onolimit +r8 +U77  +DA2.0W +DS2.0W +noppu
-I../include -D__HP -D__FFTW -D__PARA -D__MPI -D__HP64  -D__USE_INTERNAL_FFTW
-I../Modules -I../PW -I../PH -I../iotk/src  -I/opt/mpi/include -c
compute_fes_grads.f90
/var/tmp//fciBAAa24949.f90
   external subroutine COMPUTE_FES_GRADS
     internal subroutine WRITE_RESTART
     internal function INTERRUPT_RUN
Error 1055 : In program unit COMPUTE_FES_GRADS variable STARTINGPOT has not been
given a type
Error 1055 : In program unit COMPUTE_FES_GRADS variable STARTINGWFC has not been
given a type
   external subroutine METADYN
     internal subroutine FREE_ENERGY_GRAD
     internal subroutine MOVE_TO_TARGET
   external subroutine RESET_INIT_MAG
   external subroutine ELECTRONIC_SCF

2 Errors
f90: error 213: Errors detected.
*** Error exit code 1

##########
my make.sys
##########
# System-dependent definitions for HP-PA RISC machines, HP-UX
# Contributed by Sergey Lisenkov, with help from Eyvaz Isaev
# and Joey Dieckhans. Software configuration:
# HP-UX >=11.0,  HP f90 compiler v >= 2.4, HP C compiler, MLIB
#
# Note that there is one version of MPI that requires the argument
#  "-stdio=i" in command line for reading from standard output

.SUFFIXES :
.SUFFIXES : .o .c .f .f90

.f90.o:
        $(F90) $(F90FLAGS) -c $<

.f.o:
        $(F77) $(FFLAGS) -c $<

.c.o:
        $(CC) $(CFLAGS) -c $<

# Use precompiled fftw library (version <= 2.1.5, NOT v.3!)
# In this case, specify also  how to load the fftw library (FFTW_LIB)
# and the path to the fftw.h include file (FFTW_INC_DIR). Example:
#  32-bit version
#FFTW_LIB     = -L/nethome/proffess/lib/fftw-2.1.5/32/lib -lfftw
#FFTW_INC_DIR = /nethome/proffess/lib/fftw-2.1.5/32/include

#  64-bit version
# FFTW_LIB     = -L/nethome/proffess/lib/fftw-2.1.5/64/lib -lfftw
# FFTW_INC_DIR = /nethome/proffess/lib/fftw-2.1.5/64/include

# Add -D__HP64 to CPPFLAGS for 64-bit compilation
#CPPFLAGS     = -I../include -D__HP -D__FFTW -D__PARA -D__MPI -I$(FFTW_INC_DIR)
-D__HP64

## Use the local copy of fftw
CPPFLAGS     = -I../include -D__HP -D__FFTW -D__PARA -D__MPI -D__HP64 \
               -D__USE_INTERNAL_FFTW
               -D__USE_INTERNAL_FFTW

CC           = cc
MPICC        = mpicc
F90          = f90
MPIF90       = mpif90
F77          = $(F90)
MPIF77       = $(MPIF90)

# 32-bit      
#FFLAGS       = +O2 -w +cpp=yes +Odataprefetch +Onolimit +r8 +U77 \
#               +DA2.0 +DS2.0
## 64-bit    
FFLAGS       = +O2 -w +cpp=yes +Odataprefetch +Onolimit +r8 +U77 \
               +DA2.0W +DS2.0W +noppu

F90FLAGS     = $(FFLAGS) $(CPPFLAGS) -I../Modules -I../PW -I../PH -I../iotk/src \
               -I/opt/mpi/include
FFLAGS_NOOPT = -O0

# 32-bit      
#CFLAGS       = $(CPPFLAGS) +O2 +DA2.0 +DS2.0 +DD32 +Odataprefetch +Onolimit
## 64-bit    
CFLAGS       = $(CPPFLAGS) +O2 +DA2.0W +DS2.0W +DD64 +Odataprefetch +Onolimit

## 32-bit      
# LIBS         = -L/opt/mlib/lib/pa2.0 -lveclib -llapack $(FFTW_LIB) -lm
-lpthread
## 64-bit    
LIBS         = -L/opt/mlib/lib/hpux64 -lveclib -llapack $(FFTW_LIB) -lm -lpthread

LD           = $(MPIF90)

# 32-bit
##LDFLAGS      = ../flib/ptools.a ../flib/flib.a ../clib/clib.a \
##               +U77 +DA2.0 +DS2.0 +O2
## 64-bit    
LDFLAGS      = ../flib/ptools.a ../flib/flib.a ../clib/clib.a \
## 64-bit
LDFLAGS      = ../flib/ptools.a ../flib/flib.a ../clib/clib.a \
               +U77 +DA2.0W +DS2.0W +O2

AR           = ar
ARFLAGS      = ruv
RANLIB       = echo



From giannozz at nest.sns.it  Thu Mar 13 15:42:11 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 13 Mar 2008 15:42:11 +0100
Subject: [Pw_forum] How to compile pwscf on hp-ux ia64
In-Reply-To: <405415244.10839@ustc.edu.cn>
References: <405415244.10839@ustc.edu.cn>
Message-ID: <96C82CA9-D974-4BA1-AD24-46404D7C8E3E@nest.sns.it>


On Mar 13, 2008, at 14:34 , Jun Dai wrote:

> can anyone share a make.sys that works for this platform

more than a make.sys that works, you need a compiler that
works

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From jdai3 at mail.ustc.edu.cn  Thu Mar 13 16:06:24 2008
From: jdai3 at mail.ustc.edu.cn (Jun Dai)
Date: Thu, 13 Mar 2008 23:06:24 +0800
Subject: [Pw_forum] How to compile pwscf on hp-ux ia64
Message-ID: <405420784.04460@ustc.edu.cn>

Thanks, Paolo, my fortran compiler is HP fortran compiler, 
and i have to use this one since there no other 
fortran compilers, is there anyone sucessfully compiled
pwscf on HP-UX using this compiler?


????????????????????:
>From: Paolo Giannozzi <giannozz at nest.sns.it>
>Reply-To: PWSCF Forum <pw_forum at pwscf.org>
>To: Jun Dai <jdai3 at mail.ustc.edu.cn>,
PWSCF Forum <pw_forum at pwscf.org>
>Subject: Re: [Pw_forum] How to compile pwscf on hp-ux ia64
>Date:Thu, 13 Mar 2008 15:42:11 +0100
>
>
> On Mar 13, 2008, at 14:34 , Jun Dai wrote:
> 
> > can anyone share a make.sys that works for this platform
> 
> more than a make.sys that works, you need a compiler that
> works
> 
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



From akohlmey at cmm.chem.upenn.edu  Thu Mar 13 16:13:32 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Thu, 13 Mar 2008 11:13:32 -0400
Subject: [Pw_forum] How to compile pwscf on hp-ux ia64
In-Reply-To: <405420784.04460@ustc.edu.cn>
References: <405420784.04460@ustc.edu.cn>
Message-ID: <7b6913e90803130813v3f568912j72b8ca96df7ce2bd@mail.gmail.com>

On Thu, Mar 13, 2008 at 11:06 AM, Jun Dai <jdai3 at mail.ustc.edu.cn> wrote:

jun,

> Thanks, Paolo, my fortran compiler is HP fortran compiler,
>  and i have to use this one since there no other
>  fortran compilers, is there anyone sucessfully compiled

that is not correct. a) you can (should) check for updates on
that compiler and if they don't exist, complain to your vendor.
b) you can install (as a user!) the g95 compiler. they do have
a precompiled version for HP-SUX, last time i checked.

cheers,
    axel.

>  pwscf on HP-UX using this compiler?



>
>  ??????????:
>  >From: Paolo Giannozzi <giannozz at nest.sns.it>
>  >Reply-To: PWSCF Forum <pw_forum at pwscf.org>
>  >To: Jun Dai <jdai3 at mail.ustc.edu.cn>,
>  PWSCF Forum <pw_forum at pwscf.org>
>  >Subject: Re: [Pw_forum] How to compile pwscf on hp-ux ia64
>  >Date:Thu, 13 Mar 2008 15:42:11 +0100
>
>
> >
>  >
>  > On Mar 13, 2008, at 14:34 , Jun Dai wrote:
>  >
>  > > can anyone share a make.sys that works for this platform
>  >
>  > more than a make.sys that works, you need a compiler that
>  > works
>  >
>  > Paolo
>  > ---
>  > Paolo Giannozzi, Dept of Physics, University of Udine
>  > via delle Scienze 208, 33100 Udine, Italy
>  > Phone +39-0432-558216, fax +39-0432-558222
>  >
>  >
>  >
>  > _______________________________________________
>  > Pw_forum mailing list
>  > Pw_forum at pwscf.org
>  > http://www.democritos.it/mailman/listinfo/pw_forum
>  >
>
>
>
> _______________________________________________
>  Pw_forum mailing list
>  Pw_forum at pwscf.org
>  http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
=======================================================================
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
 Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From igor at ffh.bg.ac.yu  Thu Mar 13 17:06:58 2008
From: igor at ffh.bg.ac.yu (Igor Pasti)
Date: Thu, 13 Mar 2008 17:06:58 +0100
Subject: [Pw_forum] charged species (Nicola Marzari)
Message-ID: <1205424418.47d951227cd88@mail.ffh.bg.ac.yu>

Dear prof Marzari,

Thank you very much for your instructions.

Greets,

Igor Pasti
-- 
Igor Pasti, Faculty of Physical Chemistry, University of Belgrade
Studentski trg 12, Belgrade





From miguel.martinez at ehu.es  Thu Mar 13 20:50:49 2008
From: miguel.martinez at ehu.es (=?UTF-8?B?TWlndWVsIE1hcnTDrW5leiBDYW5hbGVz?=)
Date: Thu, 13 Mar 2008 20:50:49 +0100
Subject: [Pw_forum] Pentium-M versus Itanium
Message-ID: <47D98599.7080302@ehu.es>

Dear all,

Not wanting to lose all fun from CVS espresso, and after running unstable 
linux distros for a while, I decided to finally give the CVS version a go. 
I then compiled it in both my laptop and in the entry node of my 
university's cluster. Specs follow:

Laptop:
  Pentium-M 735 (1.7 GHz), 512 Mb RAM, running Ubuntu Hardy (kernel 2.6.24, 
gcc and gfortran 4.2.3)

PC:
  Pentium4 (2.6 GHz), 512 Mb RAM, running Debian testing (kernel 2.6.22, 
gcc and gfortran 4.3.0 rc2

Big Bad Machine:
  2*Itanium 2 @ 1.3GHz, 2Gb RAM, running RHEL ?4? (kernel 2.6.9, ifort 10 
and mkl 10)

The itanium build is probably hampered by a parallel build, but Ubuntu and 
Debian run the script with bash (because dash doesn't work with 
check_failure), and with the supposed disadvantage of gcc. I've also needed 
to do a couple of hops to compile it on the Debian based machines. In any 
case, after loading a couple examples into memory (yeah, I know, not very 
stressful), I get:

Laptop:
   example01
real	1m44.686s
user	1m41.374s
sys	0m1.864s
   example05
real	0m8.411s
user	0m7.828s
sys	0m0.140s

PC
   example01
real	1m46.421s
user	1m41.742s
sys	0m3.632s
   example05
real    0m7.505s
user    0m7.184s
sys     0m0.260s

Big Bad Itanium
   example01
real	1m48.417s
user	2m15.136s
sys	0m6.756s
   example05
real	0m13.028s
user	0m12.775s
sys	0m0.627s

Is it normal that user time > real time even when I am running pw.x as 
mpirun -np 1 pw.x? Is it normal that my almost 4 year old laptop running a 
bloated distro is running the examples clearly faster than an Itanium 
machine? I swear I haven't used fancy flags anywhere, other than the 
default ones. I will also run espresso on an opteron machine, to see the 
results.

Regards,

Miguel

PS: I also swear that the very same Itanium machine used to run twice as 
fast as the same laptop, although the free FORTRAN compilers have changed a 
lot in the last couple of years.

-- 
----------------------------------------
Miguel Mart?nez Canales
    Dto. F?sica de la Materia Condensada
    UPV/EHU
    Facultad de Ciencia y Tecnolog?a
    Apdo. 644
    48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5326
----------------------------------------

  "If you have an apple and I have an apple and
  we exchange these apples then you and I will
  still each have one apple. But if you have an
  idea and I have an idea and we exchange these
  ideas, then each of us will have two ideas."

  George Bernard Shaw


From akohlmey at cmm.chem.upenn.edu  Thu Mar 13 21:11:24 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Thu, 13 Mar 2008 16:11:24 -0400 (EDT)
Subject: [Pw_forum] Pentium-M versus Itanium
In-Reply-To: <47D98599.7080302@ehu.es>
References: <47D98599.7080302@ehu.es>
Message-ID: <Pine.LNX.4.64.0803131607260.2207@localhost.localdomain>

On Thu, 13 Mar 2008, Miguel Mart?nez Canales wrote:

MMC> Dear all,

dear miguel,

a couple of comments:

MMC> Laptop:
MMC>    example01
MMC> real	1m44.686s
MMC> user	1m41.374s
MMC> sys	0m1.864s
MMC>    example05
MMC> real	0m8.411s
MMC> user	0m7.828s
MMC> sys	0m0.140s

those examples make bad benchmarks. 
they compute too little, what you are mostly
seeing is the time to write the output... :)

[...]

MMC> Big Bad Itanium
MMC>    example01
MMC> real	1m48.417s
MMC> user	2m15.136s
MMC> sys	0m6.756s
MMC>    example05
MMC> real	0m13.028s
MMC> user	0m12.775s
MMC> sys	0m0.627s
MMC> 
MMC> Is it normal that user time > real time even when I am running pw.x as 
MMC> mpirun -np 1 pw.x? Is it normal that my almost 4 year old laptop running a 

as of version 10, MKL defaults to automatically switching to
multi-threaded at its own whim (see docs) unless you tell it
to run serially. hence the user time increase.

MMC> bloated distro is running the examples clearly faster than an Itanium 
MMC> machine? I swear I haven't used fancy flags anywhere, other than the 
MMC> default ones. I will also run espresso on an opteron machine, to see the 
MMC> results.

you'll have to run an input that at least stays on the CPU for
something of the order of 10mins to get some realistic numbers.

cheers,
   axel.

MMC> 
MMC> Regards,
MMC> 
MMC> Miguel
MMC> 
MMC> PS: I also swear that the very same Itanium machine used to run twice as 
MMC> fast as the same laptop, although the free FORTRAN compilers have changed a 
MMC> lot in the last couple of years.
MMC> 
MMC> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From vietbacchemist at gmail.com  Fri Mar 14 05:16:02 2008
From: vietbacchemist at gmail.com (Viet Bac)
Date: Fri, 14 Mar 2008 13:16:02 +0900
Subject: [Pw_forum] Pw_forum Digest, Vol 9, Issue 14
In-Reply-To: <mailman.2.1205407338.10263.pw_forum@pwscf.org>
References: <mailman.2.1205407338.10263.pw_forum@pwscf.org>
Message-ID: <ea64856c0803132116s49ff3195gc968b7d2412b83b1@mail.gmail.com>

Dear Pw_forum,

I am confusing when using mass of the atomic species for relaxation. In the
Doc/INPUT_PW, it was said that:

Mass_X      REAL      : mass of the atomic species [amu: mass of C = 12]
                                  *not used if calculation='scf','nscf',
'bands', 'phonon'*
**
So for  VCS calculation, which is better when using this parameter?





---------------------------------------------------------------------------------
Phung Viet Bac
Division of Mathematical and Physical Science,
Graduate School of Natural Science and Technology,
Kanazawa University,
Kakuma, Kanazawa 920-1192, JAPAN
TEL: +81-76-264-5492
FAX: +81-76-264-6065
E-mail: vietbac at wriron1.s.kanazawa-u.ac.jp
--------------------------------------------------------------------------------
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From min0220 at postech.ac.kr  Fri Mar 14 06:35:19 2008
From: min0220 at postech.ac.kr (Min Seung Kyu)
Date: Fri, 14 Mar 2008 14:35:19 +0900 (KST)
Subject: [Pw_forum] Combining WFC files?
Message-ID: <Pine.LNX.4.64.0803141427410.31443@theo33.postech.ac.kr>

Dear users and developers,

I have one question about WFC files from parallel runs.

Are there any possibilities to combine these several WFC files into one 
unified file?

Or, are there anyone who has some utils for this purpose?

Thank you in advance.

Sincerely, Min.

-------------------------------Sig.---------------------------
Center for Superfunctional Materials, Department of Chemistry,
Pohang University of Science and Technology (POSTECH), S. Korea

Mr. Seung Kyu, Min

Ph.D. Candidate

E-Mail: min0220 at postech.ac.kr
Tel.  : 82-54-279-5858
----------------------------------------------






From ustc0200 at gmail.com  Fri Mar 14 07:22:46 2008
From: ustc0200 at gmail.com (Zhu Xi)
Date: Fri, 14 Mar 2008 14:22:46 +0800
Subject: [Pw_forum] Combining WFC files?
In-Reply-To: <Pine.LNX.4.64.0803141427410.31443@theo33.postech.ac.kr>
References: <Pine.LNX.4.64.0803141427410.31443@theo33.postech.ac.kr>
Message-ID: <d81f9c00803132322r356ec35yfde9c1f55a621918@mail.gmail.com>

Hi Min
try type
cat wfc.1 wfc.2 wfc.3 >wfc
thanks


On 3/14/08, Min Seung Kyu <min0220 at postech.ac.kr> wrote:
>
> Dear users and developers,
>
> I have one question about WFC files from parallel runs.
>
> Are there any possibilities to combine these several WFC files into one
> unified file?
>
> Or, are there anyone who has some utils for this purpose?
>
> Thank you in advance.
>
> Sincerely, Min.
>
> -------------------------------Sig.---------------------------
> Center for Superfunctional Materials, Department of Chemistry,
> Pohang University of Science and Technology (POSTECH), S. Korea
>
> Mr. Seung Kyu, Min
>
> Ph.D. Candidate
>
> E-Mail: min0220 at postech.ac.kr
> Tel.  : 82-54-279-5858
> ----------------------------------------------
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
X
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From vietbacchemist at gmail.com  Fri Mar 14 08:41:17 2008
From: vietbacchemist at gmail.com (Viet Bac)
Date: Fri, 14 Mar 2008 16:41:17 +0900
Subject: [Pw_forum] Mass of the atomic for relax
Message-ID: <ea64856c0803140041j40c7d571rdb0953af413124ce@mail.gmail.com>

Dear Pw_forum,

I am confusing when using mass of the atomic species for relaxation. In the
Doc/INPUT_PW, it was said that:

Mass_X      REAL      : mass of the atomic species [amu: mass of C = 12]
                                  not used if calculation='scf','nscf',
'bands', 'phonon'

So for  VCS calculation, which is better when using this parameter?

Thank you in advance,

Viet Bac

---------------------------------------------------------------------------------
Phung Viet Bac
Division of Mathematical and Physical Science,
Graduate School of Natural Science and Technology,
Kanazawa University,
Kakuma, Kanazawa 920-1192, JAPAN
TEL: +81-76-264-5492
FAX: +81-76-264-6065
E-mail: vietbac at wriron1.s.kanazawa-u.ac.jp
--------------------------------------------------------------------------------
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From giannozz at nest.sns.it  Fri Mar 14 08:46:21 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 14 Mar 2008 08:46:21 +0100
Subject: [Pw_forum] Combining WFC files?
In-Reply-To: <d81f9c00803132322r356ec35yfde9c1f55a621918@mail.gmail.com>
References: <Pine.LNX.4.64.0803141427410.31443@theo33.postech.ac.kr>
	<d81f9c00803132322r356ec35yfde9c1f55a621918@mail.gmail.com>
Message-ID: <A1718B5D-8DD2-46F1-B500-78DE87B539EA@nest.sns.it>


On Mar 14, 2008, at 7:22 , Zhu Xi wrote:

> try type
> cat wfc.1 wfc.2 wfc.3 >wfc

even better:  "rm wfc.1 wfc.2 wfc.3" will combine 3 files into 0 files.
Seriously: there isn't anything useful you can do with that file.

There is an option "wf_collect" that produces a single wfc file
(per k-point), in a format that is independent on the number
of processors.

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From giannozz at nest.sns.it  Fri Mar 14 08:50:03 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 14 Mar 2008 08:50:03 +0100
Subject: [Pw_forum] Pentium-M versus Itanium
In-Reply-To: <47D98599.7080302@ehu.es>
References: <47D98599.7080302@ehu.es>
Message-ID: <4B0B553C-678E-4CEB-B6A0-D3F81247EAC0@nest.sns.it>


On Mar 13, 2008, at 20:50 , Miguel Mart?nez Canales wrote:

> PS: I also swear that the very same Itanium machine used to run  
> twice as
> fast as the same laptop, although the free FORTRAN compilers have  
> changed
> a lot in the last couple of years.

and I swear that I hate benchmarking. Anyway, you can find a benchmark
that will tell you something (as opposed to those you tried, that  
will tell you
nothing, maybe even less than nothing) here:
    http://www.fisica.uniud.it/~giannozz/benchmark.tgz
Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From shaposh at isp.nsc.ru  Fri Mar 14 08:29:47 2008
From: shaposh at isp.nsc.ru (Aleksandr Shaposhnikov)
Date: Fri, 14 Mar 2008 13:29:47 +0600
Subject: [Pw_forum] Pentium-M versus Itanium
In-Reply-To: <Pine.LNX.4.64.0803131607260.2207@localhost.localdomain>
References: <47D98599.7080302@ehu.es>
	<Pine.LNX.4.64.0803131607260.2207@localhost.localdomain>
Message-ID: <200803141329.48516.shaposh@isp.nsc.ru>

Besides that, modern Intel desktop hardware is MUCH faster than server 
hardware for PW/CP/CPMD. Basically, single 4-core desktop CPU with fast DDR2 
is as fast as two 4-core Xeons. Both are  faster than Intel Itanium.

The not so obvious trend here is : the more expensive the hardware , the  
slower it is :)

Regards,
Alex

On Friday 14 March 2008 02:11, Axel Kohlmeyer wrote:
> you'll have to run an input that at least stays on the CPU for
> something of the order of 10mins to get some realistic numbers.
>
> cheers,
>    axel.


From ferretti.andrea at unimore.it  Fri Mar 14 11:14:50 2008
From: ferretti.andrea at unimore.it (Andrea Ferretti)
Date: Fri, 14 Mar 2008 11:14:50 +0100 (CET)
Subject: [Pw_forum] Combining WFC files?
In-Reply-To: <A1718B5D-8DD2-46F1-B500-78DE87B539EA@nest.sns.it>
References: <Pine.LNX.4.64.0803141427410.31443@theo33.postech.ac.kr>
	<d81f9c00803132322r356ec35yfde9c1f55a621918@mail.gmail.com>
	<A1718B5D-8DD2-46F1-B500-78DE87B539EA@nest.sns.it>
Message-ID: <alpine.DEB.0.99.0803141102020.30658@bamboo.fisica.unimo.it>


Dear Min,

>> Are there any possibilities to combine these several WFC files into one 
>> unified file?

>
> There is an option "wf_collect" that produces a single wfc file
> (per k-point), in a format that is independent on the number
> of processors.
>

in the cvs version of espresso, you can also find a code-indipendent 
library to read wavefunctions written with the above flag at:

~espresso/PP/qexml.f90

andrea

Andrea Ferretti
National Research Center S3, CNR-INFM  ( http://s3.infm.it )
Dip. Fisica, Univ. di Modena e Reggio E. (Italy)
Tel: +39 059 2055301;  Fax: +39 059 374794;  Skype: andrea_ferretti
URL: http://www.nanoscience.unimo.it

Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



From miguel.martinez at ehu.es  Fri Mar 14 17:11:48 2008
From: miguel.martinez at ehu.es (=?ISO-8859-1?Q?Miguel_Mart=EDnez_Canales?=)
Date: Fri, 14 Mar 2008 17:11:48 +0100
Subject: [Pw_forum] Pentium-M versus Itanium
In-Reply-To: <4B0B553C-678E-4CEB-B6A0-D3F81247EAC0@nest.sns.it>
References: <47D98599.7080302@ehu.es>
	<4B0B553C-678E-4CEB-B6A0-D3F81247EAC0@nest.sns.it>
Message-ID: <47DAA3C4.1010807@ehu.es>

Thanks everybody for your comments. I'll dwelve further into it with 
stricter tests and see what happens. I will also see what I can do with MKL 10.

By the way, Paolo, I couldn't download your benchmark. Wget told me 404 Not 
Found.

Finally, would AMD open sourcing some of their libraries affect us?

Regards,

Miguel

Paolo Giannozzi escribi?:
> On Mar 13, 2008, at 20:50 , Miguel Mart?nez Canales wrote:
> 
>> PS: I also swear that the very same Itanium machine used to run  
>> twice as
>> fast as the same laptop, although the free FORTRAN compilers have  
>> changed
>> a lot in the last couple of years.
> 
> and I swear that I hate benchmarking. Anyway, you can find a benchmark
> that will tell you something (as opposed to those you tried, that  
> will tell you
> nothing, maybe even less than nothing) here:
>     http://www.fisica.uniud.it/~giannozz/benchmark.tgz
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 


-- 
----------------------------------------
Miguel Mart?nez Canales
    Dto. F?sica de la Materia Condensada
    UPV/EHU
    Facultad de Ciencia y Tecnolog?a
    Apdo. 644
    48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5326
----------------------------------------

  "If you have an apple and I have an apple and
  we exchange these apples then you and I will
  still each have one apple. But if you have an
  idea and I have an idea and we exchange these
  ideas, then each of us will have two ideas."

  George Bernard Shaw


From giannozz at nest.sns.it  Fri Mar 14 17:31:16 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 14 Mar 2008 17:31:16 +0100
Subject: [Pw_forum] Pentium-M versus Itanium
In-Reply-To: <47DAA3C4.1010807@ehu.es>
References: <47D98599.7080302@ehu.es>	<4B0B553C-678E-4CEB-B6A0-D3F81247EAC0@nest.sns.it>
	<47DAA3C4.1010807@ehu.es>
Message-ID: <47DAA854.1010700@nest.sns.it>

Miguel Mart?nez Canales wrote:

> By the way, Paolo, I couldn't download your benchmark

of course you couldn't: I gave you a bad address...sorry.
http://www.fisica.uniud.it/~giannozz/public/benchmark.tgz
(thid time, verified)

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From marzari at MIT.EDU  Sat Mar 15 10:06:09 2008
From: marzari at MIT.EDU (Nicola Marzari)
Date: Sat, 15 Mar 2008 05:06:09 -0400
Subject: [Pw_forum] Benchmarks (was  Pentium-M versus Itanium)
In-Reply-To: <Pine.LNX.4.64.0803131607260.2207@localhost.localdomain>
References: <47D98599.7080302@ehu.es>
	<Pine.LNX.4.64.0803131607260.2207@localhost.localdomain>
Message-ID: <47DB9181.2030800@mit.edu>



Dear All,


we keep a log of timings for Q-E on:
http://quasiamore.mit.edu/pmwiki/index.php?n=Main.CP90Timings

The results are all for CP, but there is also the equivalent
script for PWSCF.

			nicola



---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

From shaposh at academ.org  Sat Mar 15 19:18:31 2008
From: shaposh at academ.org (Aleksandr Shaposhnikov)
Date: Sun, 16 Mar 2008 00:18:31 +0600
Subject: [Pw_forum] Benchmarks (was  Pentium-M versus Itanium)
In-Reply-To: <47DB9181.2030800@mit.edu>
References: <47D98599.7080302@ehu.es>
	<Pine.LNX.4.64.0803131607260.2207@localhost.localdomain>
	<47DB9181.2030800@mit.edu>
Message-ID: <1205605111.11375.23.camel@home-00>

Dear Prof. Marzari, 
Here are benchmark results for my little cluster. 

#####################################################################################

* Intel(R) Core(TM)2 Quad CPU Q6600  @ 3.20GHz, 8 MB 
   of total L2 cache, 1600 MHz front side bus
   8GB DDR2-1000 PC2-8000
* 2 nodes, 1chip/4cores/node.  Infiniband 10G  SDR network, Voltaire ISR9024M Switch,
 Mellanox InfiniHost III Lx HCA
 * Car-Parrinello code (espresso CVS 4.0)
 * ifort 10.1.011, mkl 10.1.014, internal QE fftw, openmpi 1.2.5 , OFED 1.3
   ______________________________________________________
   N-CPU(Nodes)  5 steps    10 steps    final   speedup
   ------------------------------------------------------
    1(1)         619s       1056s       437s      1.0
    2(1)         427s       733s        306s      1.43    
    4(1)         374s       641s        267s      1.64 
    8(2)         199s       330s        131s      3.34
   ______________________________________________________

######################################################################################

I have 4 total nodes ready, but can only test on 2 for now due to some
minor technical difficulties. Will add results for 4 nodes in 1-2 weeks.

Regards,
Alex

On Sat, 2008-03-15 at 05:06 -0400, Nicola Marzari wrote:
> 
> Dear All,
> 
> 
> we keep a log of timings for Q-E on:
> http://quasiamore.mit.edu/pmwiki/index.php?n=Main.CP90Timings
> 
> The results are all for CP, but there is also the equivalent
> script for PWSCF.
> 
> 			nicola
> 
> 
> 
> ---------------------------------------------------------------------
> Prof Nicola Marzari   Department of Materials Science and Engineering
> 13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
> tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


From giannozz at nest.sns.it  Sat Mar 15 21:15:31 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 15 Mar 2008 21:15:31 +0100
Subject: [Pw_forum] Benchmarks (was  Pentium-M versus Itanium)
In-Reply-To: <1205605111.11375.23.camel@home-00>
References: <47D98599.7080302@ehu.es>
	<Pine.LNX.4.64.0803131607260.2207@localhost.localdomain>
	<47DB9181.2030800@mit.edu> <1205605111.11375.23.camel@home-00>
Message-ID: <C8065D10-3899-4202-8C8E-A26A4132917D@nest.sns.it>


On Mar 15, 2008, at 19:18 , Aleksandr Shaposhnikov wrote:

>  * ifort 10.1.011, mkl 10.1.014, internal QE fftw [...]

you might try FFTW v.3 with the MKL-FFTW interface (contained in
recent versions of MKL, must be separately compiled): at least in
serial execution, it is faster than internal FFTW compiled with gcc

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From marzari at MIT.EDU  Sat Mar 15 21:39:35 2008
From: marzari at MIT.EDU (Nicola Marzari)
Date: Sat, 15 Mar 2008 23:39:35 +0300
Subject: [Pw_forum] Benchmarks (was  Pentium-M versus Itanium)
In-Reply-To: <C8065D10-3899-4202-8C8E-A26A4132917D@nest.sns.it>
References: <47D98599.7080302@ehu.es>	<Pine.LNX.4.64.0803131607260.2207@localhost.localdomain>	<47DB9181.2030800@mit.edu>
	<1205605111.11375.23.camel@home-00>
	<C8065D10-3899-4202-8C8E-A26A4132917D@nest.sns.it>
Message-ID: <47DC3407.2090703@mit.edu>


Thanks Aleksandr for the tests - this is really helpful.

Paolo - I also tried FFT3 3.0, but failed - can you help us a bit more - 
i.e.
what is the MKL-FFTW interface, to be compiled separately ? (I installed
MKL with the rpm of the Intel distro).

nicola



Paolo Giannozzi wrote:
> On Mar 15, 2008, at 19:18 , Aleksandr Shaposhnikov wrote:
>
>   
>>  * ifort 10.1.011, mkl 10.1.014, internal QE fftw [...]
>>     
>
> you might try FFTW v.3 with the MKL-FFTW interface (contained in
> recent versions of MKL, must be separately compiled): at least in
> serial execution, it is faster than internal FFTW compiled with gcc
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu


From akohlmey at cmm.chem.upenn.edu  Sat Mar 15 22:00:53 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Sat, 15 Mar 2008 17:00:53 -0400
Subject: [Pw_forum] Benchmarks (was Pentium-M versus Itanium)
In-Reply-To: <47DC3407.2090703@mit.edu>
References: <47D98599.7080302@ehu.es>
	<Pine.LNX.4.64.0803131607260.2207@localhost.localdomain>
	<47DB9181.2030800@mit.edu> <1205605111.11375.23.camel@home-00>
	<C8065D10-3899-4202-8C8E-A26A4132917D@nest.sns.it>
	<47DC3407.2090703@mit.edu>
Message-ID: <7b6913e90803151400k69712944n6a8aa35a447648de@mail.gmail.com>

On Sat, Mar 15, 2008 at 4:39 PM, Nicola Marzari <marzari at mit.edu> wrote:
>
>  Thanks Aleksandr for the tests - this is really helpful.
>
>  Paolo - I also tried FFT3 3.0, but failed - can you help us a bit more -
>  i.e.
>  what is the MKL-FFTW interface, to be compiled separately ? (I installed
>  MKL with the rpm of the Intel distro).

nicola,
check out:  /opt/intel/mkl/10.0.1.014/interfaces/fftw3xf/
           or:  /opt/intel/mkl/10.0.1.014/interfaces/fftw2xf/
this will create fake fftw2/3 libraries that utilize the MKL fft instead.

ciao,
   axel.

>
>  nicola
>
>
>
>
>  Paolo Giannozzi wrote:
>  > On Mar 15, 2008, at 19:18 , Aleksandr Shaposhnikov wrote:
>  >
>  >
>  >>  * ifort 10.1.011, mkl 10.1.014, internal QE fftw [...]
>  >>
>  >
>  > you might try FFTW v.3 with the MKL-FFTW interface (contained in
>  > recent versions of MKL, must be separately compiled): at least in
>  > serial execution, it is faster than internal FFTW compiled with gcc
>  >
>  >
>  >
>
> > _______________________________________________
>  > Pw_forum mailing list
>  > Pw_forum at pwscf.org
>  > http://www.democritos.it/mailman/listinfo/pw_forum
>  >
>
>
>  --
>
> ---------------------------------------------------------------------
>  Prof Nicola Marzari   Department of Materials Science and Engineering
>  13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
>  tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
>
>
>
>  _______________________________________________
>  Pw_forum mailing list
>  Pw_forum at pwscf.org
>  http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
=======================================================================
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
 Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From amosleffler at sbcglobal.net  Sun Mar 16 22:17:58 2008
From: amosleffler at sbcglobal.net (Amos Leffler)
Date: Sun, 16 Mar 2008 14:17:58 -0700
Subject: [Pw_forum] Running espresso-3.2.3 examples
Message-ID: <729BF5C1A24C4A9494ADC4CBEEE368DE@leffler2>

Dear Forum,
        I have run into a problem running the examples in espresso version 3.2.3.  I am using suse linux 10.2, 64 bit.  The fortan compiler is g95 version Linux x86_64/EMT 64 (64 bit D. I.).
The "configure" and "make all" commands ran without errors.
However, all of the examples I have tried stop partway in the ---.out files with messages of the form:
example18 sio2.cp.start.out
line 323: from create_directory error #4294967295
      324: unable to create_directory /home/amos/tmp2//cp_91.save

example01 al.band.cg.out
line 13: from setup eror #     1
line 14  problem reading from file /home/amos/tmp2/al.save
I checked example04 and got a result similar to example18.
        I have looked at the pw_forum and found nothing of this sort reported.
        Any thoughts on this problem would be appreciated.
                                                                    Amos Leffler
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From akohlmey at cmm.chem.upenn.edu  Sun Mar 16 22:33:33 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Sun, 16 Mar 2008 17:33:33 -0400 (EDT)
Subject: [Pw_forum] Running espresso-3.2.3 examples
In-Reply-To: <729BF5C1A24C4A9494ADC4CBEEE368DE@leffler2>
References: <729BF5C1A24C4A9494ADC4CBEEE368DE@leffler2>
Message-ID: <Pine.LNX.4.64.0803161728350.2207@localhost.localdomain>

On Sun, 16 Mar 2008, Amos Leffler wrote:

AL> Dear Forum,

dear amos,

AL>         I have run into a problem running the examples in espresso 
AL> version 3.2.3.  I am using suse linux 10.2, 64 bit.  The fortan 
AL> compiler is g95 version Linux x86_64/EMT 64 (64 bit D. I.).

hmmm... why the 64 bit integer version? unless you have _very_ 
large problems, this will only waste memory and slow down 
performance. also this will break most legacy codes (as many 
fortran codes assume that integer is integer*4, i.e. 32bit).

AL> The "configure" and "make all" commands ran without errors.
AL> However, all of the examples I have tried stop partway in the ---.out files with messages of the form:
AL> example18 sio2.cp.start.out
AL> line 323: from create_directory error #4294967295
AL>       324: unable to create_directory /home/amos/tmp2//cp_91.save
AL> 


it is quite possible that this is related to the configure 
script not recognizing the 64-bitness of your compiler.
please change all g95 instances in your make.sys to
g95 -i4
and then do a make clean  and a make all again.

cheers,
   axel.

AL> example01 al.band.cg.out
AL> line 13: from setup eror #     1
AL> line 14  problem reading from file /home/amos/tmp2/al.save
AL> I checked example04 and got a result similar to example18.
AL>         I have looked at the pw_forum and found nothing of this sort 
AL>         reported. Any thoughts on this problem would be appreciated.
AL>                                                                     Amos 
AL>                                                                     Leffler

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From kondor.jess at gmail.com  Mon Mar 17 00:30:56 2008
From: kondor.jess at gmail.com (Jess Kondor)
Date: Sun, 16 Mar 2008 18:30:56 -0500
Subject: [Pw_forum] bfgs vc-relaxation in 4.0cvs
In-Reply-To: <1532578610-1205048213-cardhu_decombobulator_blackberry.rim.net-1686028191-@bxe040.bisx.prod.on.blackberry>
References: <1d9d5d9d0803081702y3cb9f080p7d3526344765cbeb@mail.gmail.com>
	<1532578610-1205048213-cardhu_decombobulator_blackberry.rim.net-1686028191-@bxe040.bisx.prod.on.blackberry>
Message-ID: <1d9d5d9d0803161630t677e31e2n8f92c124f9001e05@mail.gmail.com>

Dear Javier,

  Did you receive may reply with attached example I have a problem with?

 thanks,
   jess

On Sun, Mar 9, 2008 at 2:36 AM, <j.antonio.montoya at gmail.com> wrote:

>
> Dear Jess, that one is in fact one of the specific parts of the code that
> we need to test deeply. Please post your input so tha we can try to see
> under which conditions this is hapenening and fix it.
>
> Meanwhile try to use the flag "nosym" just to see if you manage to get
> reasonable results.
>
> Thanks,
>
> J. Montoya
> jmontoya at ciw.edu
>
>
> Sent via BlackBerry by AT&T
>
> -----Original Message-----
> From: "Jess Kondor" <kondor.jess at gmail.com>
>
> Date: Sat, 8 Mar 2008 19:02:40
> To:pw_forum at pwscf.org
> Subject: [Pw_forum] bfgs vc-relaxation in 4.0cvs
>
>
> Dear all,
>
>  I have noticed that new pre-release 4.0CVS version has an option to
> optimize cell parameters using BFGS method. However, when using this option,
> the computation often fails with message "from checkallsym : not orthogonal
> operation".  I'm probably wrong, but I thought that BFGS should not break
> the symmetry. Is it correct?
>
> Regards,
>   JK
>
>
> --
> =====================================
> Jess Kondor
>
> PICYT, Av. Venustiano Carranza 2425-A, San Luis Potos? 78210, M?xico
>
> =====================================
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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From r95222066 at ntu.edu.tw  Mon Mar 17 17:08:31 2008
From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw)
Date: Tue, 18 Mar 2008 00:08:31 +0800
Subject: [Pw_forum] I want to
Message-ID: <20080318000831.kkmnqi9kw0s4884s@wmail1.cc.ntu.edu.tw>



From r95222066 at ntu.edu.tw  Mon Mar 17 17:24:14 2008
From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw)
Date: Tue, 18 Mar 2008 00:24:14 +0800
Subject: [Pw_forum] I want to ask how to construct anti-ferromagnetic
	structure ?
Message-ID: <20080318002414.qxq4e2vsgs04cggk@wmail1.cc.ntu.edu.tw>

Dear all PWscf user,
          I want to ask how to construct anti-ferromagnetic structure ?
For example , I have a chain-like magnetic material Ca3Co2O6,Here is  
my non-magnetic DOS calculation , how to change my setting to  
anti-ferromagnetic DOS calculation ?  Thanks a lot
---------------------------------------------------------------------
  &control
     calculation='scf'
     restart_mode='from_scratch',
     pseudo_dir = './',
     outdir='./',
     prefix='ca3co2o6'
  /
  &system
     ibrav = 5,celldm(1)=11.86937,celldm(4)=-0.04466,
     nat= 22, ntyp= 3,nspin=2,
     ecutwfc = 16.0,
     starting_magnetization(1)=0.1,
     starting_magnetization(2)=1,
     starting_magnetization(3)=0.1,
     occupations='smearing', smearing='mp', degauss=0.02
  /
  &electrons
     conv_thr = 1.0e-4,
     mixing_beta = 0.05,
  /
ATOMIC_SPECIES
  Ca 40.078   Ca.pbe-nsp-van.UPF
  Co 58.93320 Co.pbe-nd-rrkjus.UPF
   O 15.9994  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Ca  0.61900000   0.88100002  0.25000000
Ca  0.25000000   0.61900000  0.88100002
Ca  0.88100002   0.25000000  0.61900000
Ca  0.38100000   0.11899998  0.75000000
Ca  0.75000000   0.38100000  0.11899998
Ca  0.11899998   0.75000000  0.38100000
Co  0.50000000   0.49999999  0.50000000
Co  0.00000000   0.00000000  0.00000000
Co  0.25000000   0.25000002  0.25000000
Co  0.75000000   0.74999998  0.75000000
  O  0.53910000   0.20950002  0.41000000
  O  0.41000000   0.53910000  0.20950002
  O  0.20950002   0.41000000  0.53910000
  O  0.29049998   0.96090000  0.09000000
  O  0.96090000   0.09000000  0.29049998
  O  0.09000000   0.29049998  0.96090000
  O  0.46090000   0.79049998  0.59000000
  O  0.59000000   0.46090000  0.79049998
  O  0.79049998   0.59000000  0.46090000
  O  0.70950002   0.03910000  0.91000000
  O  0.03910000   0.91000000  0.70950002
  O  0.91000000   0.70950002  0.03910000
K_POINTS (automatic)
6 6 6      0 0 0
------------------------------------------------------------------------------
I have some idea like I can add
(1)" starting_magnetization(1)=  0.0",etc .. in PWscf scf $system  part , in
(2)"ATOMIC_SPECIES" part
  Ca1 40.078   Ca.pbe-nsp-van.UPF
  Co1 58.93320 Co.pbe-nd-rrkjus.UPF
  Co2 58.93320 Co.pbe-nd-rrkjus.UPF
   O1 15.9994  O.pbe-rrkjus.UPF
--------------------------------------------------------------------------
Is there somthing else I must advert ? The Co atoms have two different  
sites in Ca3Co2o6 primitive cell :the trigonal and the octahedral  
site. The chain is parallel to the b axis.


              Bing-Hong Chen,National Taiwan University,Taiwan


From r95222066 at ntu.edu.tw  Mon Mar 17 17:40:32 2008
From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw)
Date: Tue, 18 Mar 2008 00:40:32 +0800
Subject: [Pw_forum] I wnat to ask why the DOS calculation of conduction
	part	disappeared ?
Message-ID: <20080318004032.j72p5wzh4cckw0gk@wmail1.cc.ntu.edu.tw>

Dear all PWscf user,
        I had calculated DOS calculation and compared my result with  
the paper . My result is good match with the paper DOS calculation  
,but My DOS result had no conduction part ( higher energy part ). I  
wnat to ask why the DOS calculation of conduction part disappeared ?  
Is my pseudopotential chosen problem ? I choose PBE  
exchange-correlation pseudopoential .
Thanks a lot !

           Bing-Hong Chen , National Taiwan University,Taiwan

From r95222066 at ntu.edu.tw  Mon Mar 17 17:49:36 2008
From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw)
Date: Tue, 18 Mar 2008 00:49:36 +0800
Subject: [Pw_forum] I wnat to ask how to use the code" projectwfc.x" output
	to	calculation magnetic moment ?
Message-ID: <20080318004936.ctdieez8ys0kgo84@wmail1.cc.ntu.edu.tw>

Dear all PWscf user,
        here is My DOS calculation "pdos.out" ouput file.My scf  
calculation show the  total magnetization       =    12.01 Bohr mag/cell
      absolute magnetization    =    13.33 Bohr mag/cell

(1) What is the difference between "total magnetization" and "absolute  
magnetization " ?

and the Lowdin Charges show some information
--------------------------------------------------------------------------------
      Atom #   1: total charge =   8.0975, s, p, d, f =   2.1125   
5.9851  0.0000
                  spin up      =   4.0506, s, p, d, f =   1.0579   
2.9927  0.0000
                  spin down    =   4.0469, s, p, d, f =   1.0545   
2.9924  0.0000
                  polarization =   0.0037, s, p, d, f =   0.0034   
0.0003  0.0000
      Atom #   2: total charge =   8.0975, s, p, d, f =   2.1125   
5.9851  0.0000
                  spin up      =   4.0506, s, p, d, f =   1.0579   
2.9927  0.0000
                  spin down    =   4.0469, s, p, d, f =   1.0545   
2.9924  0.0000
                  polarization =   0.0037, s, p, d, f =   0.0034   
0.0003  0.0000
      Atom #   3: total charge =   8.0975, s, p, d, f =   2.1125   
5.9850  0.0000
                  spin up      =   4.0506, s, p, d, f =   1.0580   
2.9927  0.0000
                  spin down    =   4.0469, s, p, d, f =   1.0545   
2.9924  0.0000
                  polarization =   0.0038, s, p, d, f =   0.0034   
0.0003  0.0000
      Atom #   4: total charge =   8.0975, s, p, d, f =   2.1125   
5.9850  0.0000
                  spin up      =   4.0506, s, p, d, f =   1.0580   
2.9927  0.0000
                  spin down    =   4.0469, s, p, d, f =   1.0545   
2.9924  0.0000
                  polarization =   0.0038, s, p, d, f =   0.0034   
0.0003  0.0000
      Atom #   5: total charge =   4.5686, s, p, d, f =   0.2749   
0.8321  3.4616
                  spin up      =   2.9945, s, p, d, f =   0.1449   
0.4269  2.4227
                  spin down    =   1.5742, s, p, d, f =   0.1300   
0.4052  1.0390
                  polarization =   1.4203, s, p, d, f =   0.0149   
0.0217  1.3837
      Atom #   6: total charge =   4.5686, s, p, d, f =   0.2749   
0.8321  3.4616
                  spin up      =   2.9945, s, p, d, f =   0.1449   
0.4269  2.4227
                  spin down    =   1.5742, s, p, d, f =   0.1300   
0.4052  1.0390
                  polarization =   1.4203, s, p, d, f =   0.0149   
0.0217  1.3837
      Atom #   7: total charge =   4.5666, s, p, d, f =   0.2746   
0.8320  3.4600
                  spin up      =   2.9932, s, p, d, f =   0.1447   
0.4269  2.4216
                  spin down    =   1.5733, s, p, d, f =   0.1299   
0.4051  1.0383
                  polarization =   1.4199, s, p, d, f =   0.0148   
0.0218  1.3833
      Atom #   8: total charge =   4.5666, s, p, d, f =   0.2746   
0.8320  3.4600
                  spin up      =   2.9932, s, p, d, f =   0.1447   
0.4269  2.4216
                  spin down    =   1.5733, s, p, d, f =   0.1299   
0.4051  1.0383
                  polarization =   1.4199, s, p, d, f =   0.0148   
0.0218  1.3833
      Atom #   9: total charge =   4.6199, s, p, d, f =   0.2704   
0.8108  3.5387
                  spin up      =   3.2038, s, p, d, f =   0.1434   
0.4174  2.6430
                  spin down    =   1.4161, s, p, d, f =   0.1270   
0.3934  0.8956
                  polarization =   1.7878, s, p, d, f =   0.0163   
0.0240  1.7474
--------------------------------------------------------------------------------

(2) how do I calculate the atom 7 d-orbital part magnetic moment of  
spin up and spin down ?
(3) What is the physical meaning of Lowdin Charges ? Why use this  
physical quantity for spin-polarization calculation ?

Thanks a lot !

                 Bing-Hong Chen , National Taiwan University,Taiwan


From akohlmey at cmm.chem.upenn.edu  Mon Mar 17 17:53:15 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Mon, 17 Mar 2008 12:53:15 -0400 (EDT)
Subject: [Pw_forum] I want to ask how to construct anti-ferromagnetic
 structure ?
In-Reply-To: <20080318002414.qxq4e2vsgs04cggk@wmail1.cc.ntu.edu.tw>
References: <20080318002414.qxq4e2vsgs04cggk@wmail1.cc.ntu.edu.tw>
Message-ID: <Pine.LNX.4.64.0803171249160.17788@localhost.localdomain>


On Tue, 18 Mar 2008, r95222066 at ntu.edu.tw wrote:

BHC> Dear all PWscf user,

dear bing-hong chen,

BHC>           I want to ask how to construct anti-ferromagnetic structure ?

[...]

BHC> (1)" starting_magnetization(1)= 0.0",etc .. in PWscf scf $system 
BHC> part , in
BHC> (2)"ATOMIC_SPECIES" part
BHC>   Ca1 40.078   Ca.pbe-nsp-van.UPF
BHC>   Co1 58.93320 Co.pbe-nd-rrkjus.UPF
BHC>   Co2 58.93320 Co.pbe-nd-rrkjus.UPF
BHC>    O1 15.9994  O.pbe-rrkjus.UPF

BHC> Is there somthing else I must advert ? The Co atoms have two different  

you are on the right path. using two labels for the same pseudopotential
is the ticket, but you should also break the symmetry by assigning
a starting magnetization of -0.1 to the first and 0.1 to the second 
Co pseudo.

the system should then converge to the right state (minus the
general deficiencies of plain DFT). 

cheers,
   axel.

BHC> sites in Ca3Co2o6 primitive cell :the trigonal and the octahedral  
BHC> site. The chain is parallel to the b axis.
BHC> 
BHC> 
BHC>               Bing-Hong Chen,National Taiwan University,Taiwan
BHC> 
BHC> _______________________________________________
BHC> Pw_forum mailing list
BHC> Pw_forum at pwscf.org
BHC> http://www.democritos.it/mailman/listinfo/pw_forum
BHC> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From akohlmey at cmm.chem.upenn.edu  Mon Mar 17 18:02:08 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Mon, 17 Mar 2008 13:02:08 -0400 (EDT)
Subject: [Pw_forum] I wnat to ask why the DOS calculation of conduction
 part disappeared ?
In-Reply-To: <20080318004032.j72p5wzh4cckw0gk@wmail1.cc.ntu.edu.tw>
References: <20080318004032.j72p5wzh4cckw0gk@wmail1.cc.ntu.edu.tw>
Message-ID: <Pine.LNX.4.64.0803171254250.17788@localhost.localdomain>

On Tue, 18 Mar 2008, r95222066 at ntu.edu.tw wrote:

BHC> Dear all PWscf user,
BHC>         I had calculated DOS calculation and compared my result with  
BHC> the paper . My result is good match with the paper DOS calculation  
BHC> ,but My DOS result had no conduction part ( higher energy part ). I  
BHC> wnat to ask why the DOS calculation of conduction part disappeared ?  

did you include the additional states in your calculation?
what is the energy range you gave in the dos.x input.

please have a look at the inputs from example08.

BHC> Is my pseudopotential chosen problem ? I choose PBE  
BHC> exchange-correlation pseudopoential .

unlikely.

cheers,
   axel.

BHC> Thanks a lot !
BHC> 
BHC>            Bing-Hong Chen , National Taiwan University,Taiwan
BHC> _______________________________________________
BHC> Pw_forum mailing list
BHC> Pw_forum at pwscf.org
BHC> http://www.democritos.it/mailman/listinfo/pw_forum
BHC> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From giannozz at nest.sns.it  Mon Mar 17 18:28:55 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 17 Mar 2008 18:28:55 +0100
Subject: [Pw_forum] I wnat to ask how to use the code" projectwfc.x"
 output to	calculation magnetic moment ?
In-Reply-To: <20080318004936.ctdieez8ys0kgo84@wmail1.cc.ntu.edu.tw>
References: <20080318004936.ctdieez8ys0kgo84@wmail1.cc.ntu.edu.tw>
Message-ID: <47DEAA57.2000808@nest.sns.it>

r95222066 at ntu.edu.tw wrote:

> (1) What is the difference between "total magnetization" and "absolute  
> magnetization " ?

explained here:
http://www.democritos.it/pipermail/pw_forum/2003-March/000110.html

> Atom #   7: total charge =   4.5666, s, p, d, f =   0.2746    0.8320  3.4600
>             spin up      =   2.9932, s, p, d, f =   0.1447    0.4269  2.4216
>             spin down    =   1.5733, s, p, d, f =   0.1299    0.4051  1.0383
>             polarization =   1.4199, s, p, d, f =   0.0148    0.0218  1.3833

> (2) how do I calculate the atom 7 d-orbital part magnetic moment of  
> spin up and spin down ?

what do you want to know that is not written above?

> (3) What is the physical meaning of Lowdin Charges ? 

the same as for Mulliken charges: an attempt to define the amount
of charge pertaining to a given atom in a molecule or solid

> Why use this physical quantity for spin-polarization calculation ?

why not? if you do not like them, don't use them

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at nest.sns.it  Mon Mar 17 18:41:43 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 17 Mar 2008 18:41:43 +0100
Subject: [Pw_forum] Mass of the atomic for relax
In-Reply-To: <ea64856c0803140041j40c7d571rdb0953af413124ce@mail.gmail.com>
References: <ea64856c0803140041j40c7d571rdb0953af413124ce@mail.gmail.com>
Message-ID: <47DEAD57.3050406@nest.sns.it>

Viet Bac wrote:

> I am confusing when using mass of the atomic species for relaxation. In 
> the Doc/INPUT_PW, it was said that:
>  
> Mass_X      REAL      : mass of the atomic species [amu: mass of C = 12]
>                                   not used if calculation='scf','nscf', 
> 'bands', 'phonon'
>  
> So for  VCS calculation, which is better when using this parameter?

I don't see anything confusing in the documentation: no dynamics,
no need for masses. For true MD, choose the real atomic masses.
For structural optimization with damped dynamics, you can set all
masses to the same number (quite arbitrary, since the only relevant
parameter is dt^2/mass): it is a form of "preconditioning".
Structural optimization with bfgs or similar algorithms will
ignore the masses. Or at least, this is what I remember.

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From asafis at yahoo.com.br  Mon Mar 17 19:28:55 2008
From: asafis at yahoo.com.br (=?iso-8859-1?q?=C1lvaro=20Alves?=)
Date: Mon, 17 Mar 2008 15:28:55 -0300 (ART)
Subject: [Pw_forum] Mass of the atomic for relax
In-Reply-To: <47DEAD57.3050406@nest.sns.it>
Message-ID: <742645.35616.qm@web52307.mail.re2.yahoo.com>

Hi. I'm trying to do a calculation with spin-orbit
coupling. However, in my input file always appears 

from setup : error #         1
gamma_only and noncolin not allowed.

My grid is


K_POINTS{automatic}
2 1 1 0 0 0

What can be happening?

                   ?lvaro


      Abra sua conta no Yahoo! Mail, o ?nico sem limite de espa?o para armazenamento!
http://br.mail.yahoo.com/

From giannozz at nest.sns.it  Mon Mar 17 19:32:34 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 17 Mar 2008 19:32:34 +0100
Subject: [Pw_forum] Mass of the atomic for relax
In-Reply-To: <742645.35616.qm@web52307.mail.re2.yahoo.com>
References: <742645.35616.qm@web52307.mail.re2.yahoo.com>
Message-ID: <A77DE7CB-50AB-4A9C-9394-A67438F2C4C3@nest.sns.it>


On Mar 17, 2008, at 19:28 , ?lvaro Alves wrote:

> Hi. I'm trying to do a calculation with spin-orbit
> coupling. However, in my input file always appears
>
> from setup : error #         1
> gamma_only and noncolin not allowed.
>
> My grid is
>
> K_POINTS{automatic}
> 2 1 1 0 0 0
>
> What can be happening?

please provide the entire input data file and specify which
version exhibits such behavior

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From asafis at yahoo.com.br  Mon Mar 17 20:17:30 2008
From: asafis at yahoo.com.br (=?iso-8859-1?q?=C1lvaro=20Alves?=)
Date: Mon, 17 Mar 2008 16:17:30 -0300 (ART)
Subject: [Pw_forum] Mass of the atomic for relax
In-Reply-To: <A77DE7CB-50AB-4A9C-9394-A67438F2C4C3@nest.sns.it>
Message-ID: <459922.85863.qm@web52309.mail.re2.yahoo.com>

Hi. The input file is this

 &control
    calculation = 'scf'
    restart_mode=  'from_scratch' 
    prefix='cor'
    tstress = .true.
    tprnfor = .true.
    outdir =
'/home/sgi/proj/proj394/asa/trabalhos/moleculas/Co/cor.scf.SpinOrbita'
    pseudo_dir =
'/home/sgi/proj/proj394/asa/trabalhos/pseudo'
 /        
 &system   
    occupations = 'smearing'
    smearing = 'marzari-vanderbilt'
    degauss = 0.03 
    lspinorb =.true.
    noncolin =.true.
    starting_magnetization(1) =  0.7
    ibrav =  14
    A = 7.4885
    B = 13.275
    C = 13.972
    cosAB = -0.24209124
    cosBC = -0.230389427
    cosAC = -0.207228764
    nat=  121 
    ntyp= 6
    ecutwfc = 32
    ecutrho = 256
 /
 &electrons
    mixing_beta = 0.7 
    electron_maxstep = 1000
    diagonalization = 'david'
 /
 &ions
 /
 ATOMIC_SPECIES
  Co 58.933200   Co.rel-pz-n-rrkjus.UPF 
  C  12.011      C.pz-van_ak.UPF
  H  1           H.pz-van_ak.UPF
  O  15.9994     O.pz-van_ak.UPF
  F  18.9984032  F.pz-van_asa.UPF
  N  14.00674    N.pz-van_ak.UPF
 ATOMIC_POSITIONS {angstrom}
Co       0.857901617   3.896296892   5.771713760
N       -0.133901931   2.914913785   7.131467110
C        0.512323327   2.312632304   8.156469372
H        1.590783394   2.454319365   8.209323443
C       -0.146689684   1.522631414   9.089433151
H        0.443582542   1.035453202   9.861419764
C       -1.543778626   1.347502770   9.005941618
C       -2.212053628   2.018851883   7.961903386
H       -3.290564109   1.939463707   7.840398641
C       -1.479395569   2.768607231   7.051510799
H       -1.959123101   3.265217828   6.209766840
C       -2.249363804   0.485460606   9.946525694
N       -1.692517425  -0.568230087  10.617778193
O       -0.511035292  -1.052731023  10.464343530
C       -2.640639457  -1.082490382  11.686376871
C       -2.233122622  -0.381285568  12.988119704
H       -2.355218295   0.708031135  12.924052211
H       -1.178474421  -0.608625882  13.197576199
H       -2.842441011  -0.741281391  13.828167357
C       -2.503103585  -2.591160979  11.833810767
H       -2.671702947  -3.116991321  10.887167595
H       -3.225077233  -2.955166580  12.578719178
H       -1.493070049  -2.833502780  12.188937818
C       -4.012042792  -0.602632730  11.115337956
C       -4.648508841  -1.591572204  10.124481478
H       -5.495176345  -1.093983078   9.638436767
H       -5.041838777  -2.467077028  10.660695340
H       -3.939190548  -1.926108182   9.354469544
C       -5.019496612  -0.167916996  12.168089851
H       -5.948415519   0.155992415  11.685641300
H       -4.639309559   0.633591352  12.813086234
H       -5.265861205  -1.030237515  12.801836808
O       -4.396082024   1.490057143   9.890295523
N       -3.566921754   0.587722882  10.280723584
N        1.848276626   4.874869788   4.408035026
C        3.190294518   5.043412068   4.498837987
H        3.670258428   4.564095649   5.350396325
C        3.920119899   5.790533163   3.584182159
H        4.995743160   5.887133881   3.719081697
C        3.251878372   6.431899382   2.520877909
C        1.858036743   6.236195093   2.428432874
H        1.266800603   6.704936703   1.645096197
C        1.202072777   5.451876260   3.368571189
H        0.126906512   5.288642580   3.309772648
C        3.955955034   7.287508793   1.572285588
N        5.277115264   7.195456167   1.247058634
O        6.112504916   6.305880530   1.651621190
C        5.716284502   8.382975076   0.404794955
C        6.732565653   7.951662770  -0.641342520
H        7.663488227   7.643047427  -0.153292247
H        6.973233741   8.813346405  -1.278304026
H        6.365479267   7.143473440  -1.285247867
C        6.342390022   9.385028679   1.387842649
H        7.190830963   8.899475884   1.880717475
H        5.631757769   9.722960566   2.153919788
H        6.729399266  10.257828607   0.843599528
C        4.344380120   8.851087929  -0.174170432
C        3.950142183   8.156206670  -1.483319048
H        2.895340757   8.380149744  -1.696001120
H        4.076828422   7.066970210  -1.428550505
H        4.560177334   8.525562458  -2.318965600
C        4.190394040  10.359314532  -0.311061113
H        3.181299381  10.588236437  -0.677465178
H        4.918033932  10.739339124  -1.041879309
H        4.339318098  10.879003748   0.642218706
N        3.393139286   8.326165612   0.885188639
O        2.201868172   8.796008087   1.021076875
O       -0.236822841   3.106430230   4.392225133
C       -0.166261094   1.897025761   3.951679190
C       -1.252568283   1.492429460   3.010746446
C       -1.282946116   0.234497764   2.380611091
H       -0.488241497  -0.488897420   2.551840257
C       -2.358030744  -0.128524125   1.567021433
H       -2.377395577  -1.123651488   1.118328432
C       -3.413831049   0.762278403   1.352969161
H       -4.259414308   0.471262525   0.725961811
C       -3.385440861   2.022890567   1.959428616
H       -4.207290305   2.725198152   1.806208940
C       -2.316084996   2.384909070   2.775870024
H       -2.295449483   3.361917484   3.254881917
C        0.840837712   0.972143286   4.331748746
H        0.775539931  -0.053637209   3.978570662
C        1.912432217   1.289741614   5.161990659
C        2.897993128   0.164950967   5.524887844
F        4.198353495   0.524344513   5.281273419
F        2.815155205  -0.129945628   6.868634384
F        2.672021222  -1.005602390   4.844655992
O        2.206701159   2.402452148   5.725903081
O        1.952629799   4.684691046   7.153676356
C        1.885170907   5.896437920   7.588161803
C        2.968773042   6.307269931   8.528222639
C        4.037406987   5.420576199   8.762997384
H        4.019484202   4.441640711   8.288737739
C        5.104716569   5.788225873   9.579658874
H        5.931429211   5.091381473   9.732072620
C        5.125726168   7.049934810  10.183888050
H        5.969159046   7.345184777  10.811374359
C        4.064861332   7.935006419   9.970133623
H        4.079763383   8.931204157  10.417147401
C        2.991348430   7.566134248   9.157573086
H        2.188163200   8.282926923   8.994419753
C        0.883276521   6.823192055   7.199331543
H        0.946689446   7.849011492   7.554116247
C       -0.191558588   6.505105598   6.372958195
C       -1.170256724   7.635780181   6.010121668
O       -0.490389889   5.391337467   5.814571875
F       -1.087402273   7.926678183   4.664475736
F       -2.473436844   7.282678536   6.254985860
F       -0.939751690   8.804621482   6.686360338
N       -0.305139549  -2.469276924   3.960957647
C       -1.349910453  -2.961466177   4.120953040
C       -2.645711810  -3.577132800   4.304470382
H       -2.576927495  -4.380215797   5.051323950
H       -2.978681383  -3.991146360   3.342873499
H       -3.370987545  -2.834890806   4.661189302
N        5.092916052  -2.608102518   7.554796749
C        6.173513931  -2.193730280   7.412173477
C        7.520231110  -1.697077497   7.226701679
H        8.192076395  -2.163741956   7.959059572
H        7.543009224  -0.609759850   7.373679888
K_POINTS{automatic}
 2 2 1 1 1 1

version 3.2

             ?lvaro
         
--- Paolo Giannozzi <giannozz at nest.sns.it> escreveu:

> 
> On Mar 17, 2008, at 19:28 , ?lvaro Alves wrote:
> 
> > Hi. I'm trying to do a calculation with spin-orbit
> > coupling. However, in my input file always appears
> >
> > from setup : error #         1
> > gamma_only and noncolin not allowed.
> >
> > My grid is
> >
> > K_POINTS{automatic}
> > 2 1 1 0 0 0
> >
> > What can be happening?
> 
> please provide the entire input data file and
> specify which
> version exhibits such behavior
> 
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of
> Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



      Abra sua conta no Yahoo! Mail, o ?nico sem limite de espa?o para armazenamento!
http://br.mail.yahoo.com/

From peterwiney at gmail.com  Mon Mar 17 20:19:38 2008
From: peterwiney at gmail.com (Peter Winey)
Date: Mon, 17 Mar 2008 15:19:38 -0400
Subject: [Pw_forum] Calculation on zeolite
Message-ID: <dac27ff50803171219r5f72add3i2cb4d41a7e3ab013@mail.gmail.com>

Dear pwscf practitioners,

I am trying to perform some calculations on a sodium zeolite material.
The zeolite framework has a nice crystal structure while the Na ions
are randomly distributed inside the framework.

So I am thinking of doing calculations on the zeolite framework only,
with proper charge and leaving out the Na ions.

I was able to set nelec and the calculation went ok.

Now I am concerned about the correction to the total energy.  I know
that for charged cluster, one should do post-processing and get the
Makov-Payne correction. But what about charged period structure?
Do we also need to this correction and is this correction appropriate
here?

Thanks in advance for any help that you may provide.

-Peter

********************************************
Peter Winey, Ph.D., DuPont
peterwiney at gmail.com
********************************************
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From lanhaiping at gmail.com  Mon Mar 17 20:30:30 2008
From: lanhaiping at gmail.com (lan haiping)
Date: Tue, 18 Mar 2008 03:30:30 +0800
Subject: [Pw_forum] Calculation on zeolite
In-Reply-To: <dac27ff50803171219r5f72add3i2cb4d41a7e3ab013@mail.gmail.com>
References: <dac27ff50803171219r5f72add3i2cb4d41a7e3ab013@mail.gmail.com>
Message-ID: <c92002fa0803171230i4bfedea6gd8442a3cd399f164@mail.gmail.com>

Dear Peter :

This topic was discussed frequently ~~!
You can have a look at
http://www.democritos.it/pipermail/pw_forum/2007-January/005694.html

You can also find some useful information about this topic at VASP manual,
which can be freely downloaded .

Best
On Tue, Mar 18, 2008 at 3:19 AM, Peter Winey <peterwiney at gmail.com> wrote:

> Dear pwscf practitioners,
>
> I am trying to perform some calculations on a sodium zeolite material.
> The zeolite framework has a nice crystal structure while the Na ions
> are randomly distributed inside the framework.
>
> So I am thinking of doing calculations on the zeolite framework only,
> with proper charge and leaving out the Na ions.
>
> I was able to set nelec and the calculation went ok.
>
> Now I am concerned about the correction to the total energy.  I know
> that for charged cluster, one should do post-processing and get the
> Makov-Payne correction. But what about charged period structure?
> Do we also need to this correction and is this correction appropriate
> here?
>
> Thanks in advance for any help that you may provide.
>
> -Peter
>
> ********************************************
> Peter Winey, Ph.D., DuPont
> peterwiney at gmail.com
> ********************************************
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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From asafis at yahoo.com.br  Mon Mar 17 20:34:36 2008
From: asafis at yahoo.com.br (=?iso-8859-1?q?=C1lvaro=20Alves?=)
Date: Mon, 17 Mar 2008 16:34:36 -0300 (ART)
Subject: [Pw_forum] Mass of the atomic for relax
In-Reply-To: <A77DE7CB-50AB-4A9C-9394-A67438F2C4C3@nest.sns.it>
Message-ID: <907698.43773.qm@web52311.mail.re2.yahoo.com>

Hi. The input file is in annex. The version is 3.2.

                 Sincerely, ?lvaro

--- Paolo Giannozzi <giannozz at nest.sns.it> escreveu:

> 
> On Mar 17, 2008, at 19:28 , ?lvaro Alves wrote:
> 
> > Hi. I'm trying to do a calculation with spin-orbit
> > coupling. However, in my input file always appears
> >
> > from setup : error #         1
> > gamma_only and noncolin not allowed.
> >
> > My grid is
> >
> > K_POINTS{automatic}
> > 2 1 1 0 0 0
> >
> > What can be happening?
> 
> please provide the entire input data file and
> specify which
> version exhibits such behavior
> 
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of
> Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


      Abra sua conta no Yahoo! Mail, o ?nico sem limite de espa?o para armazenamento!
http://br.mail.yahoo.com/
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From peterwiney at gmail.com  Mon Mar 17 20:35:42 2008
From: peterwiney at gmail.com (Peter Winey)
Date: Mon, 17 Mar 2008 15:35:42 -0400
Subject: [Pw_forum] Calculation on zeolite
In-Reply-To: <c92002fa0803171230i4bfedea6gd8442a3cd399f164@mail.gmail.com>
References: <dac27ff50803171219r5f72add3i2cb4d41a7e3ab013@mail.gmail.com>
	<c92002fa0803171230i4bfedea6gd8442a3cd399f164@mail.gmail.com>
Message-ID: <dac27ff50803171235o26579a85j55dc6fdae149edba@mail.gmail.com>

Thanks a lot for the quick response.

I did search the forum before I posted my question, but I missed
the thread that you mentioned. Sorry about that.

-Peter

On 3/17/08, lan haiping <lanhaiping at gmail.com> wrote:
>
> Dear Peter :
>
> This topic was discussed frequently ~~!
> You can have a look at
> http://www.democritos.it/pipermail/pw_forum/2007-January/005694.html
>
> You can also find some useful information about this topic at VASP manual,
> which can be freely downloaded .
>
> Best
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From ramirocardona at gmail.com  Mon Mar 17 22:08:38 2008
From: ramirocardona at gmail.com (Ramiro Cardona)
Date: Mon, 17 Mar 2008 16:08:38 -0500
Subject: [Pw_forum] zero energy reference
Message-ID: <f7b5463b0803171408hc7a5ba8r8b6290de90cca322@mail.gmail.com>

Dear pwscf users:

In order to understand some adsorption examples I'm using the pwscf code to
calculate the adsorption of CO on niquel surface 100 (a very simple case)
In order to see the changes on CO's orbitals due to niquel and viceversa I
use the program prowjfc.x. I have calculated the projections with only the
niquel slab (5 planes of niquel and 15 angstrom of vacuum), the niquel slab
and CO on top, and only CO, but the zero energy is different in each case.
For example the energy of 3sigma orbital of CO in different when you
calculate only CO and CO on niquel.

?The energy away from the niquel surface should be zero?
?What's the zero energy reference?

Many thanks of your help.


Ramiro Cardona
Physics Departament
Universidad Nacional de Colombia
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From njuxuyuehua at gmail.com  Tue Mar 18 07:28:34 2008
From: njuxuyuehua at gmail.com (xu yuehua)
Date: Tue, 18 Mar 2008 14:28:34 +0800
Subject: [Pw_forum] where to find the difference bwtween new pre-release
	4.0CVS version and older
Message-ID: <aca2feb20803172328p3f60ec3di8890dc2d162b2423@mail.gmail.com>

thank you all.
  i will  determine to use the older one or 4.0 cvs if i konw the difference
between the older  3.2 and cvs

-- 
Xu Yuehua
physics Department of Nanjing university
China
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From njuxuyuehua at gmail.com  Tue Mar 18 09:09:47 2008
From: njuxuyuehua at gmail.com (xu yuehua)
Date: Tue, 18 Mar 2008 16:09:47 +0800
Subject: [Pw_forum] make error when installing espresso-3.2.3 in linux
	machine
Message-ID: <aca2feb20803180109v6201aba2rea4ccc07d0e1dc8c@mail.gmail.com>

configure_logfile and make_logfile_error along with this e-mail.
I would be greatful if anybody can suggest where i was wrong?



-- 
Xu Yuehua
physics Department of Nanjing university
China
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From apczhang at yahoo.cn  Tue Mar 18 09:13:26 2008
From: apczhang at yahoo.cn (Chao)
Date: Tue, 18 Mar 2008 16:13:26 +0800 (CST)
Subject: [Pw_forum] electron-phonon calculation
Message-ID: <303264.95979.qm@web92206.mail.cnh.yahoo.com>

Dear Pwscf users

I am using espresso4.0cvs2 to calculate electron phonon interaction. When I calculate coefficient of electron phonon, the programme stopped and listed the following informations.

 %%%%%%%%%%%%%%%%%%%
     from lint : error #         1
     cannot locate  k point  xk
 %%%%%%%%%%%%%%%%%%%


 %%%%%%%%%%%%%%%%%%%
     from lint : error #         1
     cannot locate  k point  xk
 %%%%%%%%%%%%%%%%%%%

Best regards
Chao ZHANG
City University of Hong Kong

       
---------------------------------
??????????????????? 
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From giannozz at nest.sns.it  Tue Mar 18 09:27:58 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 18 Mar 2008 09:27:58 +0100
Subject: [Pw_forum] Mass of the atomic for relax
In-Reply-To: <907698.43773.qm@web52311.mail.re2.yahoo.com>
References: <907698.43773.qm@web52311.mail.re2.yahoo.com>
Message-ID: <47DF7D0E.6090706@nest.sns.it>

?lvaro Alves wrote:

> Hi. The input file is in annex. The version is 3.2.

...and there are 121 atoms according to the vale of 'nat',
120 in the list, so the code reads and misinterprets the
K_POINTS card and the following ome. Didn't you notice
this in your output?
    Warning: card  2 1 1 1 1 1 ignored

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at nest.sns.it  Tue Mar 18 09:48:33 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 18 Mar 2008 09:48:33 +0100
Subject: [Pw_forum] make error when installing espresso-3.2.3 in linux
 machine
In-Reply-To: <aca2feb20803180109v6201aba2rea4ccc07d0e1dc8c@mail.gmail.com>
References: <aca2feb20803180109v6201aba2rea4ccc07d0e1dc8c@mail.gmail.com>
Message-ID: <47DF81E1.1060101@nest.sns.it>

Presently, configure looks first for a fortran compiler,
then for a mpif90 script. Configure assumes that the latter
uses the former. If not, the fortran flags chosen for the mpif90
scripts will not be the correct ones. In your case you have
ifort as (serial) compiler but your mpif90 script uses pgi

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at nest.sns.it  Tue Mar 18 09:55:10 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 18 Mar 2008 09:55:10 +0100
Subject: [Pw_forum] electron-phonon calculation
In-Reply-To: <303264.95979.qm@web92206.mail.cnh.yahoo.com>
References: <303264.95979.qm@web92206.mail.cnh.yahoo.com>
Message-ID: <47DF836E.7010708@nest.sns.it>

Chao wrote:

> I am using espresso4.0cvs2 to calculate electron phonon interaction. 
> When I calculate coefficient of electron phonon, the programme stopped 
> and listed the following informations.
> 
>  %%%%%%%%%%%%%%%%%%%
>      from lint : error #         1
>      cannot locate  k point  xk
>  %%%%%%%%%%%%%%%%%%%

the code calculating  electron-phonon interactions in the
current cvs snapshot is not maintained any longer (it works,
 though, if correctly used) and should be replaced very soon
by a better code

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at nest.sns.it  Tue Mar 18 10:03:59 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 18 Mar 2008 10:03:59 +0100
Subject: [Pw_forum] where to find the difference bwtween new pre-release
 4.0CVS version and older
In-Reply-To: <aca2feb20803172328p3f60ec3di8890dc2d162b2423@mail.gmail.com>
References: <aca2feb20803172328p3f60ec3di8890dc2d162b2423@mail.gmail.com>
Message-ID: <47DF857F.8080703@nest.sns.it>

xu yuehua wrote

>   i will  determine to use the older one or 4.0 cvs if i konw the 
> difference between the older  3.2 and cvs

the differences between the 3.2 and 4.0 versions will be announced
in due time (basically: better scalability on many processors,
PAW implementation). The cvs snapshot was made available so that
everybody could try it and report problems.

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at nest.sns.it  Tue Mar 18 10:13:25 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 18 Mar 2008 10:13:25 +0100
Subject: [Pw_forum] zero energy reference
In-Reply-To: <f7b5463b0803171408hc7a5ba8r8b6290de90cca322@mail.gmail.com>
References: <f7b5463b0803171408hc7a5ba8r8b6290de90cca322@mail.gmail.com>
Message-ID: <47DF87B5.2010805@nest.sns.it>

Ramiro Cardona wrote:

> ?The energy away from the niquel surface should be zero?

"the energy" ? maybe "the potential"? no.

> ?What's the zero energy reference?

the "zero energy reference" is arbitrary. See for instance
http://www.democritos.it/pipermail/pw_forum/2004-December/001732.html
This may also be of interest for you:
http://www.quantum-espresso.org/wiki/index.php/Work_function

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From njuxuyuehua at gmail.com  Tue Mar 18 10:21:56 2008
From: njuxuyuehua at gmail.com (xu yuehua)
Date: Tue, 18 Mar 2008 17:21:56 +0800
Subject: [Pw_forum] make error when installing espresso-3.2.3 in linux
	machine
In-Reply-To: <47DF81E1.1060101@nest.sns.it>
References: <aca2feb20803180109v6201aba2rea4ccc07d0e1dc8c@mail.gmail.com>
	<47DF81E1.1060101@nest.sns.it>
Message-ID: <aca2feb20803180221k112b70c3r1dabf72cedea238d@mail.gmail.com>

thank you
.but i still do not know how to deal with the problem.
i have so  little knowledge about the compiler .



2008/3/18, Paolo Giannozzi <giannozz at nest.sns.it>:
>
> Presently, configure looks first for a fortran compiler,
> then for a mpif90 script. Configure assumes that the latter
> uses the former. If not, the fortran flags chosen for the mpif90
> scripts will not be the correct ones. In your case you have
> ifort as (serial) compiler but your mpif90 script uses pgi
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Xu Yuehua
physics Department of Nanjing university
China
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From njuxuyuehua at gmail.com  Tue Mar 18 10:29:17 2008
From: njuxuyuehua at gmail.com (xu yuehua)
Date: Tue, 18 Mar 2008 17:29:17 +0800
Subject: [Pw_forum] where to find the difference bwtween new pre-release
	4.0CVS version and older
In-Reply-To: <47DF857F.8080703@nest.sns.it>
References: <aca2feb20803172328p3f60ec3di8890dc2d162b2423@mail.gmail.com>
	<47DF857F.8080703@nest.sns.it>
Message-ID: <aca2feb20803180229t48d4ccdbk8b61d3fb963fcac6@mail.gmail.com>

thank you .
mainly i am trying to computing ramman intensity.if 4.0 cvs has
improvement in this section ,
of course i will try the new one .
is there any one have paw ,such as O,H.
i will be grateful!

2008/3/18, Paolo Giannozzi <giannozz at nest.sns.it>:
>
> xu yuehua wrote
>
> >   i will  determine to use the older one or 4.0 cvs if i konw the
> > difference between the older  3.2 and cvs
>
> the differences between the 3.2 and 4.0 versions will be announced
> in due time (basically: better scalability on many processors,
> PAW implementation). The cvs snapshot was made available so that
> everybody could try it and report problems.
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Xu Yuehua
physics Department of Nanjing university
China
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From paulatto at sissa.it  Tue Mar 18 10:29:41 2008
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Tue, 18 Mar 2008 10:29:41 +0100 (CET)
Subject: [Pw_forum] make error when installing espresso-3.2.3 in linux
 machine
In-Reply-To: <aca2feb20803180221k112b70c3r1dabf72cedea238d@mail.gmail.com>
References: <aca2feb20803180109v6201aba2rea4ccc07d0e1dc8c@mail.gmail.com>
	<47DF81E1.1060101@nest.sns.it>
	<aca2feb20803180221k112b70c3r1dabf72cedea238d@mail.gmail.com>
Message-ID: <22022.147.122.5.182.1205832581.squirrel@webmail.sissa.it>


On Mar, Marzo 18, 2008 10:21, xu yuehua wrote:
>  thank you
>  .but i still do not know how to deal with the problem.
>  i have so  little knowledge about the compiler .

Just rerun the configure script setting the F90 environment variable:
F90=ifort ./configure
remember to "make clean" before.

good luck

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
+39 040 3787 511
http://people.sissa.it/~paulatto/


----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/


From giannozz at nest.sns.it  Tue Mar 18 10:42:05 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 18 Mar 2008 10:42:05 +0100
Subject: [Pw_forum] make error when installing espresso-3.2.3 in linux
 machine
In-Reply-To: <22022.147.122.5.182.1205832581.squirrel@webmail.sissa.it>
References: <aca2feb20803180109v6201aba2rea4ccc07d0e1dc8c@mail.gmail.com>	<47DF81E1.1060101@nest.sns.it>	<aca2feb20803180221k112b70c3r1dabf72cedea238d@mail.gmail.com>
	<22022.147.122.5.182.1205832581.squirrel@webmail.sissa.it>
Message-ID: <47DF8E6D.4030208@nest.sns.it>

Lorenzo Paulatto wrote:

> Just rerun the configure script setting the F90 environment variable:
> F90=ifort ./configure
> remember to "make clean" before.

not sure this is the good solution, since mpif90 seems to have pgi
as underlying compiler. The following should work:
   F90=pgf90 ./configure
or
   F90=ifort ./configure --disable-parallel
(for serial execution only)

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From njuxuyuehua at gmail.com  Tue Mar 18 10:47:08 2008
From: njuxuyuehua at gmail.com (xu yuehua)
Date: Tue, 18 Mar 2008 17:47:08 +0800
Subject: [Pw_forum] make error when installing espresso-3.2.3 in linux
	machine
In-Reply-To: <22022.147.122.5.182.1205832581.squirrel@webmail.sissa.it>
References: <aca2feb20803180109v6201aba2rea4ccc07d0e1dc8c@mail.gmail.com>
	<47DF81E1.1060101@nest.sns.it>
	<aca2feb20803180221k112b70c3r1dabf72cedea238d@mail.gmail.com>
	<22022.147.122.5.182.1205832581.squirrel@webmail.sissa.it>
Message-ID: <aca2feb20803180247w59b0532g7588dd57adc5afff@mail.gmail.com>

store variables from the environment (may be set or not)
topdir=$TOPDIR
arch=$ARCH
env_cc=$CC
cpp=$CPP
cflags=$CFLAGS
cppflags=$CPPFLAGS
dflags=$DFLAGS
iflags=$IFLAGS
f77=$F77
f90=$F90
is this one has to be replaced by  pgf90./configure
i am very sorry for my poor knowledge



2008/3/18, Lorenzo Paulatto <paulatto at sissa.it>:
>
>
> On Mar, Marzo 18, 2008 10:21, xu yuehua wrote:
> >  thank you
> >  .but i still do not know how to deal with the problem.
> >  i have so  little knowledge about the compiler .
>
> Just rerun the configure script setting the F90 environment variable:
> F90=ifort ./configure
> remember to "make clean" before.
>
> good luck
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> +39 040 3787 511
> http://people.sissa.it/~paulatto/
>
>
> ----------------------------------------------------------------
> SISSA Webmail https://webmail.sissa.it/
> Powered by SquirrelMail http://www.squirrelmail.org/
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Xu Yuehua
physics Department of Nanjing university
China
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From paulatto at sissa.it  Tue Mar 18 11:15:43 2008
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Tue, 18 Mar 2008 11:15:43 +0100 (CET)
Subject: [Pw_forum] make error when installing espresso-3.2.3 in linux
 machine
In-Reply-To: <47DF8E6D.4030208@nest.sns.it>
References: <aca2feb20803180109v6201aba2rea4ccc07d0e1dc8c@mail.gmail.com>
	<47DF81E1.1060101@nest.sns.it>
	<aca2feb20803180221k112b70c3r1dabf72cedea238d@mail.gmail.com>
	<22022.147.122.5.182.1205832581.squirrel@webmail.sissa.it>
	<47DF8E6D.4030208@nest.sns.it>
Message-ID: <7860.147.122.5.182.1205835343.squirrel@webmail.sissa.it>


On Mar, Marzo 18, 2008 10:42, Paolo Giannozzi wrote:
>  not sure this is the good solution, since mpif90 seems to have pgi

You are right, I mismatched them.

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
+39 040 3787 511
http://people.sissa.it/~paulatto/


----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/


From lanhaiping at gmail.com  Tue Mar 18 11:58:07 2008
From: lanhaiping at gmail.com (lan haiping)
Date: Tue, 18 Mar 2008 11:58:07 +0100
Subject: [Pw_forum] make error when installing espresso-3.2.3 in linux
	machine
In-Reply-To: <aca2feb20803180247w59b0532g7588dd57adc5afff@mail.gmail.com>
References: <aca2feb20803180109v6201aba2rea4ccc07d0e1dc8c@mail.gmail.com>
	<47DF81E1.1060101@nest.sns.it>
	<aca2feb20803180221k112b70c3r1dabf72cedea238d@mail.gmail.com>
	<22022.147.122.5.182.1205832581.squirrel@webmail.sissa.it>
	<aca2feb20803180247w59b0532g7588dd57adc5afff@mail.gmail.com>
Message-ID: <c92002fa0803180358n41a324baxd4f83dbcbcea555@mail.gmail.com>

Just export F90=pgf90, then run ./configure script

On Tue, Mar 18, 2008 at 10:47 AM, xu yuehua <njuxuyuehua at gmail.com> wrote:

> store variables from the environment (may be set or not)
> topdir=$TOPDIR
> arch=$ARCH
> env_cc=$CC
> cpp=$CPP
> cflags=$CFLAGS
> cppflags=$CPPFLAGS
> dflags=$DFLAGS
> iflags=$IFLAGS
> f77=$F77
> f90=$F90
> is this one has to be replaced by  pgf90./configure
> i am very sorry for my poor knowledge
>
>
>
> 2008/3/18, Lorenzo Paulatto <paulatto at sissa.it>:
>
> >
> > On Mar, Marzo 18, 2008 10:21, xu yuehua wrote:
> > >  thank you
> > >  .but i still do not know how to deal with the problem.
> > >  i have so  little knowledge about the compiler .
> >
> > Just rerun the configure script setting the F90 environment variable:
> > F90=ifort ./configure
> > remember to "make clean" before.
> >
> > good luck
> >
> > --
> > Lorenzo Paulatto
> > SISSA  &  DEMOCRITOS (Trieste)
> > +39 040 3787 511
> > http://people.sissa.it/~paulatto/ <http://people.sissa.it/%7Epaulatto/>
> >
> >
> > ----------------------------------------------------------------
> > SISSA Webmail https://webmail.sissa.it/
> > Powered by SquirrelMail http://www.squirrelmail.org/
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Xu Yuehua
> physics Department of Nanjing university
> China
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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From giannozz at nest.sns.it  Tue Mar 18 12:09:55 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 18 Mar 2008 12:09:55 +0100
Subject: [Pw_forum] where to find the difference bwtween new pre-release
 4.0CVS version and older
In-Reply-To: <aca2feb20803180229t48d4ccdbk8b61d3fb963fcac6@mail.gmail.com>
References: <aca2feb20803172328p3f60ec3di8890dc2d162b2423@mail.gmail.com>	<47DF857F.8080703@nest.sns.it>
	<aca2feb20803180229t48d4ccdbk8b61d3fb963fcac6@mail.gmail.com>
Message-ID: <47DFA303.6010406@nest.sns.it>

xu yuehua wrote:

> mainly i am trying to computing ramman intensity.if 4.0 cvs has
> improvement in this section, of course i will try the new one .

the are no major improvements in the field of Raman intensities

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From njuxuyuehua at gmail.com  Tue Mar 18 13:23:49 2008
From: njuxuyuehua at gmail.com (xu yuehua)
Date: Tue, 18 Mar 2008 20:23:49 +0800
Subject: [Pw_forum] make error when installing espresso-3.2.3 in linux
	machine
In-Reply-To: <c92002fa0803180358n41a324baxd4f83dbcbcea555@mail.gmail.com>
References: <aca2feb20803180109v6201aba2rea4ccc07d0e1dc8c@mail.gmail.com>
	<47DF81E1.1060101@nest.sns.it>
	<aca2feb20803180221k112b70c3r1dabf72cedea238d@mail.gmail.com>
	<22022.147.122.5.182.1205832581.squirrel@webmail.sissa.it>
	<aca2feb20803180247w59b0532g7588dd57adc5afff@mail.gmail.com>
	<c92002fa0803180358n41a324baxd4f83dbcbcea555@mail.gmail.com>
Message-ID: <aca2feb20803180523u7f721835hc40dcb9d359ce110@mail.gmail.com>

thank you all .
exportF90=pgf90, seems OK


2008/3/18, lan haiping <lanhaiping at gmail.com>:
>
> Just export F90=pgf90, then run ./configure script
>
> On Tue, Mar 18, 2008 at 10:47 AM, xu yuehua <njuxuyuehua at gmail.com> wrote:
>
> > store variables from the environment (may be set or not)
> > topdir=$TOPDIR
> > arch=$ARCH
> > env_cc=$CC
> > cpp=$CPP
> > cflags=$CFLAGS
> > cppflags=$CPPFLAGS
> > dflags=$DFLAGS
> > iflags=$IFLAGS
> > f77=$F77
> > f90=$F90
> > is this one has to be replaced by  pgf90./configure
> > i am very sorry for my poor knowledge
> >
> >
> >
> > 2008/3/18, Lorenzo Paulatto <paulatto at sissa.it>:
> >
> > >
> > > On Mar, Marzo 18, 2008 10:21, xu yuehua wrote:
> > > >  thank you
> > > >  .but i still do not know how to deal with the problem.
> > > >  i have so  little knowledge about the compiler .
> > >
> > > Just rerun the configure script setting the F90 environment variable:
> > > F90=ifort ./configure
> > > remember to "make clean" before.
> > >
> > > good luck
> > >
> > > --
> > > Lorenzo Paulatto
> > > SISSA  &  DEMOCRITOS (Trieste)
> > > +39 040 3787 511
> > > http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
> > >
> > >
> > > ----------------------------------------------------------------
> > > SISSA Webmail https://webmail.sissa.it/
> > > Powered by SquirrelMail http://www.squirrelmail.org/
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> >
> >
> >
> > --
> > Xu Yuehua
> > physics Department of Nanjing university
> > China
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
> --
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping at gmail.com, hplan at pku.edu.cn
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Xu Yuehua
physics Department of Nanjing university
China
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From zhs064 at mail.usask.ca  Tue Mar 18 18:17:45 2008
From: zhs064 at mail.usask.ca (zhs064)
Date: Tue, 18 Mar 2008 11:17:45 -0600
Subject: [Pw_forum] pw.x stops with "Starting wfc are atomic"
Message-ID: <47DFF939.4020804@mail.usask.ca>

Dear Pwscf users:

    I'm using the PWSCF v.3.2.3 to perform geometry optimization.
When I set the value of "ecutwfc" larger than 45.5 Ry (including 45.5), 
the pw.x will
stop with "Starting wfc are atomic", I tried to wait for at least about
5 or 6 hours and it still stopped there. When I set "ecutwfc" lower than
45.5 (even 45.49), the pw.x will work well.
    Many thanks for your help.

Zhe Song
University of Saskatchewan

From akohlmey at cmm.chem.upenn.edu  Tue Mar 18 19:21:31 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Tue, 18 Mar 2008 14:21:31 -0400 (EDT)
Subject: [Pw_forum] pw.x stops with "Starting wfc are atomic"
In-Reply-To: <47DFF939.4020804@mail.usask.ca>
References: <47DFF939.4020804@mail.usask.ca>
Message-ID: <Pine.LNX.4.64.0803181418110.17788@localhost.localdomain>

On Tue, 18 Mar 2008, zhs064 wrote:


dear zhe song,


ZS> Dear Pwscf users:
ZS> 
ZS>     I'm using the PWSCF v.3.2.3 to perform geometry optimization.
ZS> When I set the value of "ecutwfc" larger than 45.5 Ry (including 45.5), 
ZS> the pw.x will
ZS> stop with "Starting wfc are atomic", I tried to wait for at least about


this could be a miscompiled executable, bad BLAS/LAPACK libraries,
bad MPI, bad input, bad pseudopotential(s) or a bug in the code.

please post a smallest possible input example that reproduces this 
behavior, otherwise nobody will be able to investigate this.

cheers,
   axel.

ZS> 5 or 6 hours and it still stopped there. When I set "ecutwfc" lower than
ZS> 45.5 (even 45.49), the pw.x will work well.
ZS>     Many thanks for your help.
ZS> 
ZS> Zhe Song
ZS> University of Saskatchewan
ZS> _______________________________________________
ZS> Pw_forum mailing list
ZS> Pw_forum at pwscf.org
ZS> http://www.democritos.it/mailman/listinfo/pw_forum
ZS> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From asafis at yahoo.com.br  Tue Mar 18 21:19:39 2008
From: asafis at yahoo.com.br (=?iso-8859-1?q?=C1lvaro=20Alves?=)
Date: Tue, 18 Mar 2008 17:19:39 -0300 (ART)
Subject: [Pw_forum] En: i/o erro in davcio
Message-ID: <773009.87794.qm@web52308.mail.re2.yahoo.com>

Observa??o: mensagem anexa encaminhada.



      Abra sua conta no Yahoo! Mail, o ?nico sem limite de espa?o para armazenamento!
http://br.mail.yahoo.com/
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From: =?iso-8859-1?q?=C1lvaro=20Alves?= <asafis at yahoo.com.br>
Subject: i/o erro in davcio
Date: Tue, 18 Mar 2008 17:18:26 -0300 (ART)
Size: 610
Url: http://www.democritos.it/pipermail/pw_forum/attachments/20080318/4bb7d2f4/attachment.eml 

From akohlmey at cmm.chem.upenn.edu  Tue Mar 18 21:37:14 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Tue, 18 Mar 2008 16:37:14 -0400
Subject: [Pw_forum] En: i/o erro in davcio
In-Reply-To: <773009.87794.qm@web52308.mail.re2.yahoo.com>
References: <773009.87794.qm@web52308.mail.re2.yahoo.com>
Message-ID: <7b6913e90803181337h2d05fc46xc73a90423e571c8d@mail.gmail.com>

> From: ?lvaro Alves <asafis at yahoo.com.br>
> To: pw_forum-bounces at pwscf.org
> Date: Tue, 18 Mar 2008 17:18:26 -0300 (ART)
> Subject: i/o erro in davcio
> What does this mean?

it means that you didn't read the troubleshooting page
of the manual or on the quantum-espresso webpage or
checked the mailing list archive.

cheers,
    axel.

>
>
>  from davcio : error #  10
>  i/o error in davcio
>
>
>                    ?lvaro
>
>
>       Abra sua conta no Yahoo! Mail, o ?nico sem limite de espa?o para armazenamento!
>  http://br.mail.yahoo.com/
>
> _______________________________________________
>  Pw_forum mailing list
>  Pw_forum at pwscf.org
>  http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
=======================================================================
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
 Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From asafis at yahoo.com.br  Tue Mar 18 22:22:33 2008
From: asafis at yahoo.com.br (=?iso-8859-1?q?=C1lvaro=20Alves?=)
Date: Tue, 18 Mar 2008 18:22:33 -0300 (ART)
Subject: [Pw_forum] En: i/o erro in davcio
In-Reply-To: <7b6913e90803181337h2d05fc46xc73a90423e571c8d@mail.gmail.com>
Message-ID: <169781.29362.qm@web52311.mail.re2.yahoo.com>

Ok. Thank you, Axel.

          ?lvaro

--- Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
escreveu:

> > From: ?lvaro Alves <asafis at yahoo.com.br>
> > To: pw_forum-bounces at pwscf.org
> > Date: Tue, 18 Mar 2008 17:18:26 -0300 (ART)
> > Subject: i/o erro in davcio
> > What does this mean?
> 
> it means that you didn't read the troubleshooting
> page
> of the manual or on the quantum-espresso webpage or
> checked the mailing list archive.
> 
> cheers,
>     axel.
> 
> >
> >
> >  from davcio : error #  10
> >  i/o error in davcio
> >
> >
> >                    ?lvaro
> >
> >
> >       Abra sua conta no Yahoo! Mail, o ?nico sem
> limite de espa?o para armazenamento!
> >  http://br.mail.yahoo.com/
> >
> > _______________________________________________
> >  Pw_forum mailing list
> >  Pw_forum at pwscf.org
> > 
> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> 
> 
> 
> -- 
>
=======================================================================
> Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
> http://www.cmm.upenn.edu
>  Center for Molecular Modeling -- University of
> Pennsylvania
> Department of Chemistry, 231 S.34th Street,
> Philadelphia, PA 19104-6323
> tel: 1-215-898-1582, fax: 1-215-573-6233,
> office-tel: 1-215-898-5425
>
=======================================================================
> If you make something idiot-proof, the universe
> creates a better idiot.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



      Abra sua conta no Yahoo! Mail, o ?nico sem limite de espa?o para armazenamento!
http://br.mail.yahoo.com/

From yccheng.nju at gmail.com  Wed Mar 19 02:27:00 2008
From: yccheng.nju at gmail.com (=?GB2312?B?s8zTrbS6?=)
Date: Wed, 19 Mar 2008 09:27:00 +0800
Subject: [Pw_forum] compiling failer
Message-ID: <da7526cb0803181827k41d7f8e1w7906ede31c34104e@mail.gmail.com>

Dear pwscfer users:
       The system I used is suse 10 sp1 for IA64, and the fortran compiler
is ifort (IFORT) 9.1 20060323.
The step of configuer of the system is successful. The content of the
make.sys is as follows:
======================================================================================================

.SUFFIXES :
.SUFFIXES : .o .c .f .f90

.f90.o:
        $(MPIF90) $(F90FLAGS) -c $<

.f.o:
        $(F77) $(FFLAGS) -c $<

.c.o:
        $(CC) $(CFLAGS)  -c $<


DFLAGS         =  -D__INTEL -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA
FDFLAGS        = $(DFLAGS)

IFLAGS         = -I../include

MODFLAGS       = -I./  -I../Modules  -I../iotk/src \
                 -I../PW  -I../PH



MPIF90         = mpif90
#F90           = ifort
CC             = icc
F77            = ifort

CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)

CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS         = -O2 -assume byterecl

FFLAGS_NOOPT   = -O0 -assume byterecl

LD             = mpif90
LDFLAGS        = -i-static -openmp
LD_LIBS        =

BLAS_LIBS      = -L/opt/intel/mkl/10.0.011/lib/64 -lmkl_ipf

LAPACK_LIBS    =  -L/opt/intel/mkl/10.0.011/lib/64 -lmkl_ipf

FFT_LIBS       = /disk2/phys/fftw/lib

MPI_LIBS       =



MASS_LIBS      =

PGPLOT_LIBS    =

AR             = ar
ARFLAGS        = ruv
ARFLAGS_DYNAMIC= ruv

RANLIB         = ranlib

LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
../iotk/src/libiotk.a
LIBS           = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS)
$(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS)

==========================================================================================================================

However, when I try to make all, the compiler stop without errors. The make
error occurs both in 3.2.3 and 4.0.

Does anybody know how to solve the problem?

Cheng YC , Nanjing University

2008-3-19
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From akohlmey at cmm.chem.upenn.edu  Wed Mar 19 04:01:34 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Tue, 18 Mar 2008 23:01:34 -0400 (EDT)
Subject: [Pw_forum] compiling failer
In-Reply-To: <da7526cb0803181827k41d7f8e1w7906ede31c34104e@mail.gmail.com>
References: <da7526cb0803181827k41d7f8e1w7906ede31c34104e@mail.gmail.com>
Message-ID: <Pine.LNX.4.64.0803182254570.17788@localhost.localdomain>

On Wed, 19 Mar 2008, ?????? wrote:

CYC> Dear pwscfer users:

dear cheng,

CYC>        The system I used is suse 10 sp1 for IA64, and the fortran compiler
CYC> is ifort (IFORT) 9.1 20060323.
CYC> The step of configuer of the system is successful. The content of the

[...]

CYC> However, when I try to make all, the compiler stop without errors. 
CYC> The make error occurs both in 3.2.3 and 4.0.

there has to be some error or equivalent output you may
not have seen it. try doing: make all >& mk.out and have 
a careful look at the mk.out file.

CYC> Does anybody know how to solve the problem?

very difficult without being able to read a computer's mind.
if you don't report anything, how should somebody else be
able to recommend anything???

the only recommendations are just the usual common sense questions:
can you compile other software?
does the compile succeed when you lower the
optimization level?
are your compilers up-to-date?
have you contacted your system administrator?

cheers,
   axel.

CYC> 
CYC> Cheng YC , Nanjing University
CYC> 
CYC> 2008-3-19
CYC> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From lanhaiping at gmail.com  Wed Mar 19 06:13:53 2008
From: lanhaiping at gmail.com (lan haiping)
Date: Wed, 19 Mar 2008 13:13:53 +0800
Subject: [Pw_forum] compiling failer
In-Reply-To: <da7526cb0803181827k41d7f8e1w7906ede31c34104e@mail.gmail.com>
References: <da7526cb0803181827k41d7f8e1w7906ede31c34104e@mail.gmail.com>
Message-ID: <c92002fa0803182213g77e5538cw917727d964d6015f@mail.gmail.com>

Where is your error information ?
There are many different errors may occur for different environments.
You should supply error information with your report.

Best

On Wed, Mar 19, 2008 at 9:27 AM, ??? <yccheng.nju at gmail.com> wrote:

> Dear pwscfer users:
>        The system I used is suse 10 sp1 for IA64, and the fortran compiler
> is ifort (IFORT) 9.1 20060323.
> The step of configuer of the system is successful. The content of the
> make.sys is as follows:
>
> ======================================================================================================
>
> .SUFFIXES :
> .SUFFIXES : .o .c .f .f90
>
> .f90.o:
>         $(MPIF90) $(F90FLAGS) -c $<
>
> .f.o:
>         $(F77) $(FFLAGS) -c $<
>
> .c.o:
>         $(CC) $(CFLAGS)  -c $<
>
>
> DFLAGS         =  -D__INTEL -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI
> -D__PARA
> FDFLAGS        = $(DFLAGS)
>
> IFLAGS         = -I../include
>
> MODFLAGS       = -I./  -I../Modules  -I../iotk/src \
>                  -I../PW  -I../PH
>
>
>
> MPIF90         = mpif90
> #F90           = ifort
> CC             = icc
> F77            = ifort
>
> CPP            = cpp
> CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)
>
> CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
> F90FLAGS       = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
> FFLAGS         = -O2 -assume byterecl
>
> FFLAGS_NOOPT   = -O0 -assume byterecl
>
> LD             = mpif90
> LDFLAGS        = -i-static -openmp
> LD_LIBS        =
>
> BLAS_LIBS      = -L/opt/intel/mkl/10.0.011/lib/64 -lmkl_ipf
>
> LAPACK_LIBS    =  -L/opt/intel/mkl/10.0.011/lib/64 -lmkl_ipf
>
> FFT_LIBS       = /disk2/phys/fftw/lib
>
> MPI_LIBS       =
>
>
>
> MASS_LIBS      =
>
> PGPLOT_LIBS    =
>
> AR             = ar
> ARFLAGS        = ruv
> ARFLAGS_DYNAMIC= ruv
>
> RANLIB         = ranlib
>
> LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
> ../iotk/src/libiotk.a
> LIBS           = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS)
> $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS)
>
>
> ==========================================================================================================================
>
> However, when I try to make all, the compiler stop without errors. The
> make error occurs both in 3.2.3 and 4.0.
>
> Does anybody know how to solve the problem?
>
> Cheng YC , Nanjing University
>
> 2008-3-19
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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From colonel.sreekar at gmail.com  Wed Mar 19 08:21:07 2008
From: colonel.sreekar at gmail.com (sreekar guddeti)
Date: Wed, 19 Mar 2008 12:51:07 +0530
Subject: [Pw_forum] pw error during compilation
Message-ID: <c864e4460803190021y383ea419k425ecb196911771c@mail.gmail.com>

dear users,
i m using espresso v 3.2.3  with gfortran 95 compiler , AMD 64 architecture,
ubuntu linux distribution. ./configure is a success. On executing  "make
all" command  i  get the following error. could anyone let me know the
glitch
regards,
sreekar

gfortran  -o pw.x \
                pwscf.o ../Modules/atom.o ../Modules/autopilot.o
../Modules/basic_algebra_routines.o ../Modules/berry_phase.o
../Modules/bfgs_module.o ../Modules/cell_base.o ../Modules/check_stop.o
../Modules/clocks.o ../Modules/constants.o ../Modules/constraints_module.o
../Modules/control_flags.o ../Modules/electrons_base.o ../Modules/fft_base.o
../Modules/fft_scalar.o ../Modules/fft_types.o ../Modules/functionals.o
../Modules/input_parameters.o ../Modules/io_files.o ../Modules/io_global.o
../Modules/ions_base.o ../Modules/ions_nose.o ../Modules/kind.o
../Modules/mp_global.o ../Modules/mp_wave.o ../Modules/mp.o
../Modules/metadyn_base.o ../Modules/metadyn_io.o ../Modules/metadyn_vars.o
../Modules/path_base.o ../Modules/path_formats.o ../Modules/path_variables.o
../Modules/path_opt_routines.o ../Modules/path_io_routines.o
../Modules/path_reparametrisation.o ../Modules/parallel_include.o
../Modules/parameters.o ../Modules/parser.o ../Modules/printout_base.o
../Modules/pseudo_types.o ../Modules/ptoolkit.o ../Modules/random_numbers.o
../Modules/read_cards.o ../Modules/read_namelists.o ../Modules/read_upf.o
../Modules/read_uspp.o ../Modules/recvec.o ../Modules/shmem_include.o
../Modules/splinelib.o ../Modules/stick_base.o ../Modules/task_groups.o
../Modules/timestep.o ../Modules/uspp.o ../Modules/version.o
../Modules/wavefunctions.o ../Modules/wave_base.o ../Modules/xml_io_base.o
libpw.a ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
-llapack -lblas
../Modules/berry_phase.o: In function `__berry_phase__ln_setup':
berry_phase.f90:(.text+0x3f): undefined reference to `ln_alloc_'
berry_phase.f90:(.text+0x9c): undefined reference to `ln_set_'
berry_phase.f90:(.text+0xb7): undefined reference to `ln_activate_'
../Modules/berry_phase.o: In function `__berry_phase__indi_of_ig':
berry_phase.f90:(.text+0x242): undefined reference to `ln_ind_'
berry_phase.f90:(.text+0x268): undefined reference to `ln_ind_'
berry_phase.f90:(.text+0x29b): undefined reference to `ln_ind_'
berry_phase.f90:(.text+0x354): undefined reference to `ln_ind_'
berry_phase.f90:(.text+0x379): undefined reference to `ln_ind_'
../Modules/berry_phase.o:berry_phase.f90:(.text+0x3bf): more undefined
references to `ln_ind_' follow
../Modules/berry_phase.o: In function `__berry_phase__ln_closeup':
berry_phase.f90:(.text+0xf3): undefined reference to `ln_dealloc_'
../Modules/fft_scalar.o: In function `__fft_scalar__cft_1z':
fft_scalar.f90:(.text+0x100): undefined reference to `create_plan_1d_'
fft_scalar.f90:(.text+0x124): undefined reference to `create_plan_1d_'
fft_scalar.f90:(.text+0x1cf): undefined reference to `fft_z_stick_'
fft_scalar.f90:(.text+0x257): undefined reference to `destroy_plan_1d_'
fft_scalar.f90:(.text+0x271): undefined reference to `destroy_plan_1d_'
fft_scalar.f90:(.text+0x299): undefined reference to `fft_z_stick_'
../Modules/fft_scalar.o: In function `__fft_scalar__cft_2xy':
fft_scalar.f90:(.text+0x52e): undefined reference to `create_plan_1d_'
fft_scalar.f90:(.text+0x557): undefined reference to `create_plan_1d_'
fft_scalar.f90:(.text+0x5ac): undefined reference to `create_plan_1d_'
fft_scalar.f90:(.text+0x5d3): undefined reference to `create_plan_1d_'
fft_scalar.f90:(.text+0x6c5): undefined reference to `fft_x_stick_'
fft_scalar.f90:(.text+0x75b): undefined reference to `destroy_plan_1d_'
fft_scalar.f90:(.text+0x775): undefined reference to `destroy_plan_1d_'
fft_scalar.f90:(.text+0x78f): undefined reference to `destroy_plan_1d_'
fft_scalar.f90:(.text+0x7a9): undefined reference to `destroy_plan_1d_'
fft_scalar.f90:(.text+0x816): undefined reference to `fft_x_stick_'
fft_scalar.f90:(.text+0x904): undefined reference to `fft_y_stick_'
fft_scalar.f90:(.text+0x956): undefined reference to `fft_y_stick_'
../Modules/fft_scalar.o: In function `__fft_scalar__cfft3d':
fft_scalar.f90:(.text+0xa33): undefined reference to `create_plan_3d_'
fft_scalar.f90:(.text+0xa5d): undefined reference to `create_plan_3d_'
fft_scalar.f90:(.text+0xaed): undefined reference to `fftw_inplace_drv_3d_'
fft_scalar.f90:(.text+0xb2d): undefined reference to `destroy_plan_3d_'
fft_scalar.f90:(.text+0xb47): undefined reference to `destroy_plan_3d_'
fft_scalar.f90:(.text+0xbee): undefined reference to `fftw_inplace_drv_3d_'
../Modules/fft_scalar.o: In function `__fft_scalar__cfft3ds':
fft_scalar.f90:(.text+0xde3): undefined reference to `create_plan_1d_'
fft_scalar.f90:(.text+0xe10): undefined reference to `create_plan_1d_'
fft_scalar.f90:(.text+0xe3d): undefined reference to `create_plan_1d_'
fft_scalar.f90:(.text+0xe6a): undefined reference to `create_plan_1d_'
fft_scalar.f90:(.text+0xe98): undefined reference to `create_plan_1d_'
../Modules/fft_scalar.o:fft_scalar.f90:(.text+0xec6): more undefined
references to `create_plan_1d_' follow
../Modules/fft_scalar.o: In function `__fft_scalar__cfft3ds':
fft_scalar.f90:(.text+0xff3): undefined reference to `fftw_inplace_drv_1d_'
fft_scalar.f90:(.text+0x10cb): undefined reference to `fftw_inplace_drv_1d_'
fft_scalar.f90:(.text+0x1137): undefined reference to `fftw_inplace_drv_1d_'
fft_scalar.f90:(.text+0x1187): undefined reference to `destroy_plan_1d_'
fft_scalar.f90:(.text+0x11a1): undefined reference to `destroy_plan_1d_'
fft_scalar.f90:(.text+0x11bb): undefined reference to `destroy_plan_1d_'
fft_scalar.f90:(.text+0x11d5): undefined reference to `destroy_plan_1d_'
fft_scalar.f90:(.text+0x11ef): undefined reference to `destroy_plan_1d_'
../Modules/fft_scalar.o:fft_scalar.f90:(.text+0x1209): more undefined
references to `destroy_plan_1d_' follow
../Modules/fft_scalar.o: In function `__fft_scalar__cfft3ds':
fft_scalar.f90:(.text+0x130a): undefined reference to `fftw_inplace_drv_1d_'
fft_scalar.f90:(.text+0x13cb): undefined reference to `fftw_inplace_drv_1d_'
fft_scalar.f90:(.text+0x148b): undefined reference to `fftw_inplace_drv_1d_'
../Modules/fft_scalar.o: In function `__fft_scalar__cft_b':
fft_scalar.f90:(.text+0x1649): undefined reference to `create_plan_1d_'
fft_scalar.f90:(.text+0x1682): undefined reference to `create_plan_2d_'
fft_scalar.f90:(.text+0x1721): undefined reference to `fftw_inplace_drv_1d_'
fft_scalar.f90:(.text+0x1771): undefined reference to `fftw_inplace_drv_2d_'
fft_scalar.f90:(.text+0x179f): undefined reference to `destroy_plan_1d_'
fft_scalar.f90:(.text+0x17b9): undefined reference to `destroy_plan_2d_'
../Modules/xml_io_base.o: In function `__xml_io_base__create_directory':
xml_io_base.f90:(.text+0x209): undefined reference to `c_mkdir_'
libpw.a(input.o): In function `verify_tmpdir_':
input.f90:(.text+0x6b9): undefined reference to `c_mkdir_'
libpw.a(bp_c_phase.o): In function `c_phase_':
bp_c_phase.f90:(.text+0x1019): undefined reference to `ylm_q_'
libpw.a(c_phase_field.o): In function `c_phase_field_':
c_phase_field.f90:(.text+0x2492): undefined reference to `ylm_q_'
libpw.a(h_epsi_her.o): In function `h_epsi_her_':
h_epsi_her.f90:(.text+0x101f): undefined reference to `ylm_q_'
h_epsi_her.f90:(.text+0x12bf): undefined reference to `ylm_q_'
collect2: ld returned 1 exit status
make[1]: *** [pw.x] Error 1
make[1]: Leaving directory
`/home/colonel/Documents/seminar_project/espresso-3.2.3/PW'
make: *** [pw] Error 2
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From giannozz at nest.sns.it  Wed Mar 19 08:45:43 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 19 Mar 2008 08:45:43 +0100
Subject: [Pw_forum] pw error during compilation
In-Reply-To: <c864e4460803190021y383ea419k425ecb196911771c@mail.gmail.com>
References: <c864e4460803190021y383ea419k425ecb196911771c@mail.gmail.com>
Message-ID: <47E0C4A7.7000000@nest.sns.it>

sreekar guddeti wrote:

> berry_phase.f90:(.text+0x242): undefined reference to `ln_ind_'
> berry_phase.f90:(.text+0xf3): undefined reference to `ln_dealloc_'
> fft_scalar.f90:(.text+0x124): undefined reference to `create_plan_1d_'
> fft_scalar.f90:(.text+0x271): undefined reference to `destroy_plan_1d_'
> fft_scalar.f90:(.text+0x6c5): undefined reference to `fft_x_stick_'
> fft_scalar.f90:(.text+0x904): undefined reference to `fft_y_stick_'
> fft_scalar.f90:(.text+0x1cf): undefined reference to `fft_z_stick_'

in file include/c_defs.h there is a line
#define F77_FUNC_(name,NAME) name ## _
or something like this. Add (or remove) one underscore at
the end and recompile.

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From yccheng.nju at gmail.com  Wed Mar 19 09:32:47 2008
From: yccheng.nju at gmail.com (=?GB2312?B?s8zTrbS6?=)
Date: Wed, 19 Mar 2008 16:32:47 +0800
Subject: [Pw_forum] Fwd:  compiling failer
In-Reply-To: <da7526cb0803190132m4db6c9cekc6c659ffd244fb03@mail.gmail.com>
References: <da7526cb0803181827k41d7f8e1w7906ede31c34104e@mail.gmail.com>
	<Pine.LNX.4.64.0803182254570.17788@localhost.localdomain>
	<da7526cb0803190132m4db6c9cekc6c659ffd244fb03@mail.gmail.com>
Message-ID: <da7526cb0803190132n28ef7f9fr6ed03b6341b07785@mail.gmail.com>

---------- Forwarded message ----------
From: ??? <yccheng.nju at gmail.com>
Date: 2008-3-19 16:32
Subject: Re: [Pw_forum] compiling failer
To: Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>

Dear Alex:
      I imput the command: make all &>mk.out as your suggestion. The
compiling process takes about four hours. There must be some errors. So I
stop the compiling process. As follows I show the last information in mk.out
.
=======================================================================================================
mpif90 -O2 -assume byterecl -nomodule -fpp -D__INTEL -D__FFTW
-D__USE_INTERNAL_FFTW -D__MPI -D__PARA -I../include  -I./  -I../Modules
-I../iotk/src -I../PW  -I../PH  -I../CPV -c electrons.f90
make[1]: *** Deleting file `electrons.o'
make[1]: *** [electrons.o] Error 2
make: *** [pw] Interrupt
=======================================================================================================
I think there may be some problems in the electrons.f90.
ps:I have successfully compiled the pwscf3.2.3 in another computer(suse10
for Xeon).




2008/3/19, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>:
>
> On Wed, 19 Mar 2008, ?????? wrote:
>
> CYC> Dear pwscfer users:
>
> dear cheng,
>
> CYC>        The system I used is suse 1 sp1 for IA64, and the fortran
> compiler
> CYC> is ifort (IFORT) 9.1 20060323.CYC> The step of configuer of the
> system is successful. The content of the
>
> [...]
>
> CYC> However, when I try to make all, the compiler stop without errors.
> CYC> The make error occurs both in 3.2.3 and 4.0.
>
> there has to be some error or equivalent output you may
> not have seen it. try doing: make all >& mk.out and have
> a careful look at the mk.out file.
>
> CYC> Does anybody know how to solve the problem?
>
> very difficult without being able to read a computer's mind.
> if you don't report anything, how should somebody else be
> able to recommend anything???
>
> the only recommendations are just the usual common sense questions:
> can you compile other software?
> does the compile succeed when you lower the
> optimization level?
> are your compilers up-to-date?
> have you contacted your system administrator?
>
> cheers,
>   axel.
>
> CYC>
> CYC> Cheng YC , Nanjing University
> CYC>
> CYC> 2008-3-19
> CYC>
>
> --
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>
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From giannozz at nest.sns.it  Wed Mar 19 09:51:32 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 19 Mar 2008 09:51:32 +0100
Subject: [Pw_forum] Fwd:  compiling failer
In-Reply-To: <da7526cb0803190132n28ef7f9fr6ed03b6341b07785@mail.gmail.com>
References: <da7526cb0803181827k41d7f8e1w7906ede31c34104e@mail.gmail.com>	<Pine.LNX.4.64.0803182254570.17788@localhost.localdomain>	<da7526cb0803190132m4db6c9cekc6c659ffd244fb03@mail.gmail.com>
	<da7526cb0803190132n28ef7f9fr6ed03b6341b07785@mail.gmail.com>
Message-ID: <47E0D414.7030608@nest.sns.it>

??? wrote:

> The compiling process takes about four hours. [...]
> =======================================================================================================
> mpif90 -O2 -assume byterecl -nomodule -fpp -D__INTEL -D__FFTW 
> -D__USE_INTERNAL_FFTW -D__MPI -D__PARA -I../include  -I./  -I../Modules  
> -I../iotk/src -I../PW  -I../PH  -I../CPV -c electrons.f90
> make[1]: *** Deleting file `electrons.o'
> make[1]: *** [electrons.o] Error 2
> make: *** [pw] Interrupt
> =======================================================================================================
> I think there may be some problems in the electrons.f90.

no sir, it's your compiler that is stuck in an endless loop somewhere.
When you kill it with control-C, it cancels the object file (this is
the meaning of the three last lines in the output). If you paid Intel
real money for the compiler, complain with Intel. Otherwise, see the
user guide.

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From r95222066 at ntu.edu.tw  Wed Mar 19 11:45:14 2008
From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw)
Date: Wed, 19 Mar 2008 18:45:14 +0800
Subject: [Pw_forum] Anti-ferromagnetic Problem
Message-ID: <20080319184514.jx5wi45qg4koowcc@wmail1.cc.ntu.edu.tw>

Dear PWscf user,
        I have a problem about the setting of Anti-ferromagnetic calculation.
Here is my input file (scf file)
-----------------------------------------------------------------------------
  &control
     calculation='scf'
     restart_mode='from_scratch',
     pseudo_dir = './',
     outdir='./',
     prefix='Ca3Co2O6'
  /
  &system
     ibrav = 8, celldm(1) =17.253962,celldm(2)=0.315912,celldm(3)=1.164067,
     nat=28, ntyp= 3,nspin=2,nbnd=140,
     ecutwfc = 40.0,ecutrho=288,
     starting_magnetization(1)=0.0,
     starting_magnetization(2)=0.5,
     starting_magnetization(3)=-0.5,
     starting_magnetization(4)=0.0,
     occupations='smearing', smearing='gauss', degauss=0.005
  /
  &electrons
     conv_thr = 1.0e-4,
     mixing_beta = 0.05,
  /

ATOMIC_SPECIES
  Ca 40.08  Ca.pbe-sp-van_ak.UPF
   Co2 58.9332  Co.pbe-n-van.UPF
   Co3 58.9332  Co.pbe-n-van.UPF
   O4 15.9994  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Ca 0.24271000 0.25000000 0.34620000
Ca 0.75729000 0.75000000 0.65380000
Ca 0.74271000 0.25000000 0.15380000
Ca 0.25729000 0.75000000 0.84620000
  Co3 0.08309000 0.25000000 0.60374000
  Co2 0.91691000 0.75000000 0.39626000
  Co3 0.58309000 0.25000000 0.89626000
  Co2 0.41691000 0.75000000 0.10374000
  Co3 0.06330000 0.25000000 0.11198000
  Co2 0.93670000 0.75000000 0.88802000
  Co3 0.56330000 0.25000000 0.38802000
  Co2 0.43670000 0.75000000 0.61198000
  O4  0.29100000 0.25000000 0.64828000
  O4  0.70900000 0.75000000 0.35172000
  O4  0.79100000 0.25000000 0.85172000
  O4  0.20900000 0.75000000 0.14828000
  O4  0.38720000 0.25000000 0.97947000
  O4  0.61280000 0.75000000 0.02053000
  O4  0.88720000 0.25000000 0.52053000
  O4  0.11280000 0.75000000 0.47947000
  O4  0.38720000 0.25000000 0.21757000
  O4  0.61280000 0.75000000 0.78243000
  O4  0.88720000 0.25000000 0.28243000
  O4  0.11280000 0.75000000 0.71757000
  O4  0.07850000 0.25000000 0.92880000
  O4  0.92150000 0.75000000 0.07120000
  O4  0.57850000 0.25000000 0.57120000
  O4  0.42150000 0.75000000 0.42880000
K_POINTS (automatic)
2 8 2      0 0 0
--------------------------------------------------------------------------

My scf.out file had some error message .

Here is my scf.out file.
-------------------------------------------------------------------------

      Program PWSCF     v.3.2    starts ...
      Today is 19Mar2008 at 18:43: 5

      Parallel version (MPI)

      Number of processors in use:       4
      R & G space division:  proc/pool =    4

      Ultrasoft (Vanderbilt) Pseudopotentials

      Current dimensions of program pwscf are:

      ntypx = 10   npk = 40000  lmax =  3
      nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8
Warning: card   O4 15.9994  O.PBE-RRKJUS.UPF ignored

   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from read_cards : error #        13
      wrong index in ATOMIC_POSITIONS
   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...
-------------------------------------------------------------------------------

That is confused me.

Thanks a lot .

                       Bing-Hong Chen, National Taiwan University,Taiwan

From giannozz at nest.sns.it  Wed Mar 19 11:58:13 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 19 Mar 2008 11:58:13 +0100
Subject: [Pw_forum] Anti-ferromagnetic Problem
In-Reply-To: <20080319184514.jx5wi45qg4koowcc@wmail1.cc.ntu.edu.tw>
References: <20080319184514.jx5wi45qg4koowcc@wmail1.cc.ntu.edu.tw>
Message-ID: <47E0F1C5.4000100@nest.sns.it>

r95222066 at ntu.edu.tw wrote:

>      ntyp= 3

3 atomic species

> ATOMIC_SPECIES
>   Ca 40.08  Ca.pbe-sp-van_ak.UPF
>    Co2 58.9332  Co.pbe-n-van.UPF
>    Co3 58.9332  Co.pbe-n-van.UPF
>    O4 15.9994  O.pbe-rrkjus.UPF

4 atomic species

> Warning: card   O4 15.9994  O.PBE-RRKJUS.UPF ignored

the last one is ignored

>       from read_cards : error #        13
>       wrong index in ATOMIC_POSITIONS

at the first occurrence of atomic type O4, guess what happens

-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From r95222066 at ntu.edu.tw  Wed Mar 19 13:05:43 2008
From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw)
Date: Wed, 19 Mar 2008 20:05:43 +0800
Subject: [Pw_forum] Magnetic Moment calculation for pdos.out file
Message-ID: <20080319200543.iex8klrskkw00448@wmail1.cc.ntu.edu.tw>

Dear PWscf user,
           The scf.file has output the total magnetic moment and  
aboslute magnetic moment, ie.
  total magnetization       =    12.01 Bohr mag/cell
  absolute magnetization    =    13.33 Bohr mag/cell

And the pdos.out file for example has output
Lowdin Charges:
      Atom #   5: total charge =   4.5686, s, p, d, f =   0.2749   
0.8321  3.4616
                  spin up      =   2.9945, s, p, d, f =   0.1449   
0.4269  2.4227
                  spin down    =   1.5742, s, p, d, f =   0.1300   
0.4052  1.0390
                  polarization =   1.4203, s, p, d, f =   0.0149   
0.0217  1.3837

(1)What eqs can I used to calculate the partial DOS for "spin up"  
("spin down ")magnetic moment in s,p,d orbital ?
(For example. Is the spin up d state magnetic moment = 12.01 (total  
magnetic moment)*(2.4227/2.9945) = 9.716 Bohr mag/cell ? )

(2)What eqs can I used for polarization ?

Thanks a lot !

                     Bing-Hong Chen ,National Taiwan University,Taiwan


From colonel.sreekar at gmail.com  Wed Mar 19 15:09:07 2008
From: colonel.sreekar at gmail.com (sreekar guddeti)
Date: Wed, 19 Mar 2008 19:39:07 +0530
Subject: [Pw_forum] Pw_forum Digest, Vol 9, Issue 26
In-Reply-To: <mailman.187.1205915762.10263.pw_forum@pwscf.org>
References: <mailman.187.1205915762.10263.pw_forum@pwscf.org>
Message-ID: <c864e4460803190709k5b68f0e3n6f2aae0b153fa46f@mail.gmail.com>

Dear Paolo,
Thanks for the suggestion but on taking into account the correction, the
errors have reduced drastically except for the below ones:

gfortran  -o pw.x \
                pwscf.o ../Modules/atom.o ../Modules/autopilot.o
../Modules/basic_algebra_routines.o ../Modules/berry_phase.o
../Modules/bfgs_module.o ../Modules/cell_base.o ../Modules/check_stop.o
../Modules/clocks.o ../Modules/constants.o ../Modules/constraints_module.o
../Modules/control_flags.o ../Modules/electrons_base.o ../Modules/fft_base.o
../Modules/fft_scalar.o ../Modules/fft_types.o ../Modules/functionals.o
../Modules/input_parameters.o ../Modules/io_files.o ../Modules/io_global.o
../Modules/ions_base.o ../Modules/ions_nose.o ../Modules/kind.o
../Modules/mp_global.o ../Modules/mp_wave.o ../Modules/mp.o
../Modules/metadyn_base.o ../Modules/metadyn_io.o ../Modules/metadyn_vars.o
../Modules/path_base.o ../Modules/path_formats.o ../Modules/path_variables.o
../Modules/path_opt_routines.o ../Modules/path_io_routines.o
../Modules/path_reparametrisation.o ../Modules/parallel_include.o
../Modules/parameters.o ../Modules/parser.o ../Modules/printout_base.o
../Modules/pseudo_types.o ../Modules/ptoolkit.o ../Modules/random_numbers.o
../Modules/read_cards.o ../Modules/read_namelists.o ../Modules/read_upf.o
../Modules/read_uspp.o ../Modules/recvec.o ../Modules/shmem_include.o
../Modules/splinelib.o ../Modules/stick_base.o ../Modules/task_groups.o
../Modules/timestep.o ../Modules/uspp.o ../Modules/version.o
../Modules/wavefunctions.o ../Modules/wave_base.o ../Modules/xml_io_base.o
libpw.a ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
-llapack -lblas
libpw.a(bp_c_phase.o): In function `c_phase_':
bp_c_phase.f90:(.text+0x1019): undefined reference to `ylm_q_'
libpw.a(c_phase_field.o): In function `c_phase_field_':
c_phase_field.f90:(.text+0x2492): undefined reference to `ylm_q_'
libpw.a(h_epsi_her.o): In function `h_epsi_her_':
h_epsi_her.f90:(.text+0x101f): undefined reference to `ylm_q_'
h_epsi_her.f90:(.text+0x12bf): undefined reference to `ylm_q_'
collect2: ld returned 1 exit status
make[1]: *** [pw.x] Error 1
make[1]: Leaving directory
`/home/colonel/Documents/seminar_project/espresso-3.2.3/PW'
make: *** [pw] Error 2

regards
sreekar guddeti

On Wed, Mar 19, 2008 at 2:06 PM, <pw_forum-request at pwscf.org> wrote:

> Send Pw_forum mailing list submissions to
>        pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>        http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
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>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>   1. pw error during compilation (sreekar guddeti)
>   2. Re: pw error during compilation (Paolo Giannozzi)
>   3. Fwd:  compiling failer ( ??? )
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 19 Mar 2008 12:51:07 +0530
> From: "sreekar guddeti" <colonel.sreekar at gmail.com>
> Subject: [Pw_forum] pw error during compilation
> To: pw_forum at pwscf.org
> Message-ID:
>        <c864e4460803190021y383ea419k425ecb196911771c at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> dear users,
> i m using espresso v 3.2.3  with gfortran 95 compiler , AMD 64
> architecture,
> ubuntu linux distribution. ./configure is a success. On executing  "make
> all" command  i  get the following error. could anyone let me know the
> glitch
> regards,
> sreekar
>
> gfortran  -o pw.x \
>                pwscf.o ../Modules/atom.o ../Modules/autopilot.o
> ../Modules/basic_algebra_routines.o ../Modules/berry_phase.o
> ../Modules/bfgs_module.o ../Modules/cell_base.o ../Modules/check_stop.o
> ../Modules/clocks.o ../Modules/constants.o ../Modules/constraints_module.o
> ../Modules/control_flags.o ../Modules/electrons_base.o
> ../Modules/fft_base.o
> ../Modules/fft_scalar.o ../Modules/fft_types.o ../Modules/functionals.o
> ../Modules/input_parameters.o ../Modules/io_files.o ../Modules/io_global.o
> ../Modules/ions_base.o ../Modules/ions_nose.o ../Modules/kind.o
> ../Modules/mp_global.o ../Modules/mp_wave.o ../Modules/mp.o
> ../Modules/metadyn_base.o ../Modules/metadyn_io.o
> ../Modules/metadyn_vars.o
> ../Modules/path_base.o ../Modules/path_formats.o
> ../Modules/path_variables.o
> ../Modules/path_opt_routines.o ../Modules/path_io_routines.o
> ../Modules/path_reparametrisation.o ../Modules/parallel_include.o
> ../Modules/parameters.o ../Modules/parser.o ../Modules/printout_base.o
> ../Modules/pseudo_types.o ../Modules/ptoolkit.o
> ../Modules/random_numbers.o
> ../Modules/read_cards.o ../Modules/read_namelists.o ../Modules/read_upf.o
> ../Modules/read_uspp.o ../Modules/recvec.o ../Modules/shmem_include.o
> ../Modules/splinelib.o ../Modules/stick_base.o ../Modules/task_groups.o
> ../Modules/timestep.o ../Modules/uspp.o ../Modules/version.o
> ../Modules/wavefunctions.o ../Modules/wave_base.o ../Modules/xml_io_base.o
> libpw.a ../flib/ptools.a ../flib/flib.a ../clib/clib.a
> ../iotk/src/libiotk.a
> -llapack -lblas
> ../Modules/berry_phase.o: In function `__berry_phase__ln_setup':
> berry_phase.f90:(.text+0x3f): undefined reference to `ln_alloc_'
> berry_phase.f90:(.text+0x9c): undefined reference to `ln_set_'
> berry_phase.f90:(.text+0xb7): undefined reference to `ln_activate_'
> ../Modules/berry_phase.o: In function `__berry_phase__indi_of_ig':
> berry_phase.f90:(.text+0x242): undefined reference to `ln_ind_'
> berry_phase.f90:(.text+0x268): undefined reference to `ln_ind_'
> berry_phase.f90:(.text+0x29b): undefined reference to `ln_ind_'
> berry_phase.f90:(.text+0x354): undefined reference to `ln_ind_'
> berry_phase.f90:(.text+0x379): undefined reference to `ln_ind_'
> ../Modules/berry_phase.o:berry_phase.f90:(.text+0x3bf): more undefined
> references to `ln_ind_' follow
> ../Modules/berry_phase.o: In function `__berry_phase__ln_closeup':
> berry_phase.f90:(.text+0xf3): undefined reference to `ln_dealloc_'
> ../Modules/fft_scalar.o: In function `__fft_scalar__cft_1z':
> fft_scalar.f90:(.text+0x100): undefined reference to `create_plan_1d_'
> fft_scalar.f90:(.text+0x124): undefined reference to `create_plan_1d_'
> fft_scalar.f90:(.text+0x1cf): undefined reference to `fft_z_stick_'
> fft_scalar.f90:(.text+0x257): undefined reference to `destroy_plan_1d_'
> fft_scalar.f90:(.text+0x271): undefined reference to `destroy_plan_1d_'
> fft_scalar.f90:(.text+0x299): undefined reference to `fft_z_stick_'
> ../Modules/fft_scalar.o: In function `__fft_scalar__cft_2xy':
> fft_scalar.f90:(.text+0x52e): undefined reference to `create_plan_1d_'
> fft_scalar.f90:(.text+0x557): undefined reference to `create_plan_1d_'
> fft_scalar.f90:(.text+0x5ac): undefined reference to `create_plan_1d_'
> fft_scalar.f90:(.text+0x5d3): undefined reference to `create_plan_1d_'
> fft_scalar.f90:(.text+0x6c5): undefined reference to `fft_x_stick_'
> fft_scalar.f90:(.text+0x75b): undefined reference to `destroy_plan_1d_'
> fft_scalar.f90:(.text+0x775): undefined reference to `destroy_plan_1d_'
> fft_scalar.f90:(.text+0x78f): undefined reference to `destroy_plan_1d_'
> fft_scalar.f90:(.text+0x7a9): undefined reference to `destroy_plan_1d_'
> fft_scalar.f90:(.text+0x816): undefined reference to `fft_x_stick_'
> fft_scalar.f90:(.text+0x904): undefined reference to `fft_y_stick_'
> fft_scalar.f90:(.text+0x956): undefined reference to `fft_y_stick_'
> ../Modules/fft_scalar.o: In function `__fft_scalar__cfft3d':
> fft_scalar.f90:(.text+0xa33): undefined reference to `create_plan_3d_'
> fft_scalar.f90:(.text+0xa5d): undefined reference to `create_plan_3d_'
> fft_scalar.f90:(.text+0xaed): undefined reference to
> `fftw_inplace_drv_3d_'
> fft_scalar.f90:(.text+0xb2d): undefined reference to `destroy_plan_3d_'
> fft_scalar.f90:(.text+0xb47): undefined reference to `destroy_plan_3d_'
> fft_scalar.f90:(.text+0xbee): undefined reference to
> `fftw_inplace_drv_3d_'
> ../Modules/fft_scalar.o: In function `__fft_scalar__cfft3ds':
> fft_scalar.f90:(.text+0xde3): undefined reference to `create_plan_1d_'
> fft_scalar.f90:(.text+0xe10): undefined reference to `create_plan_1d_'
> fft_scalar.f90:(.text+0xe3d): undefined reference to `create_plan_1d_'
> fft_scalar.f90:(.text+0xe6a): undefined reference to `create_plan_1d_'
> fft_scalar.f90:(.text+0xe98): undefined reference to `create_plan_1d_'
> ../Modules/fft_scalar.o:fft_scalar.f90:(.text+0xec6): more undefined
> references to `create_plan_1d_' follow
> ../Modules/fft_scalar.o: In function `__fft_scalar__cfft3ds':
> fft_scalar.f90:(.text+0xff3): undefined reference to
> `fftw_inplace_drv_1d_'
> fft_scalar.f90:(.text+0x10cb): undefined reference to
> `fftw_inplace_drv_1d_'
> fft_scalar.f90:(.text+0x1137): undefined reference to
> `fftw_inplace_drv_1d_'
> fft_scalar.f90:(.text+0x1187): undefined reference to `destroy_plan_1d_'
> fft_scalar.f90:(.text+0x11a1): undefined reference to `destroy_plan_1d_'
> fft_scalar.f90:(.text+0x11bb): undefined reference to `destroy_plan_1d_'
> fft_scalar.f90:(.text+0x11d5): undefined reference to `destroy_plan_1d_'
> fft_scalar.f90:(.text+0x11ef): undefined reference to `destroy_plan_1d_'
> ../Modules/fft_scalar.o:fft_scalar.f90:(.text+0x1209): more undefined
> references to `destroy_plan_1d_' follow
> ../Modules/fft_scalar.o: In function `__fft_scalar__cfft3ds':
> fft_scalar.f90:(.text+0x130a): undefined reference to
> `fftw_inplace_drv_1d_'
> fft_scalar.f90:(.text+0x13cb): undefined reference to
> `fftw_inplace_drv_1d_'
> fft_scalar.f90:(.text+0x148b): undefined reference to
> `fftw_inplace_drv_1d_'
> ../Modules/fft_scalar.o: In function `__fft_scalar__cft_b':
> fft_scalar.f90:(.text+0x1649): undefined reference to `create_plan_1d_'
> fft_scalar.f90:(.text+0x1682): undefined reference to `create_plan_2d_'
> fft_scalar.f90:(.text+0x1721): undefined reference to
> `fftw_inplace_drv_1d_'
> fft_scalar.f90:(.text+0x1771): undefined reference to
> `fftw_inplace_drv_2d_'
> fft_scalar.f90:(.text+0x179f): undefined reference to `destroy_plan_1d_'
> fft_scalar.f90:(.text+0x17b9): undefined reference to `destroy_plan_2d_'
> ../Modules/xml_io_base.o: In function `__xml_io_base__create_directory':
> xml_io_base.f90:(.text+0x209): undefined reference to `c_mkdir_'
> libpw.a(input.o): In function `verify_tmpdir_':
> input.f90:(.text+0x6b9): undefined reference to `c_mkdir_'
> libpw.a(bp_c_phase.o): In function `c_phase_':
> bp_c_phase.f90:(.text+0x1019): undefined reference to `ylm_q_'
> libpw.a(c_phase_field.o): In function `c_phase_field_':
> c_phase_field.f90:(.text+0x2492): undefined reference to `ylm_q_'
> libpw.a(h_epsi_her.o): In function `h_epsi_her_':
> h_epsi_her.f90:(.text+0x101f): undefined reference to `ylm_q_'
> h_epsi_her.f90:(.text+0x12bf): undefined reference to `ylm_q_'
> collect2: ld returned 1 exit status
> make[1]: *** [pw.x] Error 1
> make[1]: Leaving directory
> `/home/colonel/Documents/seminar_project/espresso-3.2.3/PW'
> make: *** [pw] Error 2
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> http://www.democritos.it/pipermail/pw_forum/attachments/20080319/365366cf/attachment-0001.htm
>
> ------------------------------
>
> Message: 2
> Date: Wed, 19 Mar 2008 08:45:43 +0100
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Subject: Re: [Pw_forum] pw error during compilation
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <47E0C4A7.7000000 at nest.sns.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> sreekar guddeti wrote:
>
> > berry_phase.f90:(.text+0x242): undefined reference to `ln_ind_'
> > berry_phase.f90:(.text+0xf3): undefined reference to `ln_dealloc_'
> > fft_scalar.f90:(.text+0x124): undefined reference to `create_plan_1d_'
> > fft_scalar.f90:(.text+0x271): undefined reference to `destroy_plan_1d_'
> > fft_scalar.f90:(.text+0x6c5): undefined reference to `fft_x_stick_'
> > fft_scalar.f90:(.text+0x904): undefined reference to `fft_y_stick_'
> > fft_scalar.f90:(.text+0x1cf): undefined reference to `fft_z_stick_'
>
> in file include/c_defs.h there is a line
> #define F77_FUNC_(name,NAME) name ## _
> or something like this. Add (or remove) one underscore at
> the end and recompile.
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
>
>
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From giannozz at nest.sns.it  Wed Mar 19 15:16:17 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 19 Mar 2008 15:16:17 +0100
Subject: [Pw_forum] Pw_forum Digest, Vol 9, Issue 26
In-Reply-To: <c864e4460803190709k5b68f0e3n6f2aae0b153fa46f@mail.gmail.com>
References: <mailman.187.1205915762.10263.pw_forum@pwscf.org>
	<c864e4460803190709k5b68f0e3n6f2aae0b153fa46f@mail.gmail.com>
Message-ID: <47E12031.2050901@nest.sns.it>

sreekar guddeti wrote:

> Thanks for the suggestion but on taking into account the correction, the 
> errors have reduced drastically except for the below ones:

 > bp_c_phase.f90:(.text+0x1019): undefined reference to `ylm_q_'

you have used g77 for compilation of f77 files, gfortran for f90.
This is something that may have occurred with older configures
but was corrected in the CVS version. In make.sys, replace
F77=g77 with F77=gfortran, make clean, recompile

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From apczhang at yahoo.cn  Wed Mar 19 17:17:26 2008
From: apczhang at yahoo.cn (Chao)
Date: Thu, 20 Mar 2008 00:17:26 +0800 (CST)
Subject: [Pw_forum] =?gb2312?b?u9i4tKO6IFJlOiAgZWxlY3Ryb24tcGhvbm9uIGNh?=
 =?gb2312?b?bGN1bGF0aW9u?=
In-Reply-To: <47DF836E.7010708@nest.sns.it>
Message-ID: <293503.52152.qm@web92202.mail.cnh.yahoo.com>

Dear Paolo

I used espresso-3.2.3 to calculate the electron phonon again. The same errors appeared.

 %%%%%%%%%%%%%%%%
     task #         1
     from lint : error #         1
     cannot locate  k point  xk
 %%%%%%%%%%%%%%%%
 
How to deal with the problem? Wait the new version of espresso or other?

Best regards
Chao ZHANG
City University of Hong Kong

 Chao wrote:

> I am using espresso4.0cvs2 to calculate electron phonon interaction. 
> When I calculate coefficient of electron phonon, the programme stopped 
> and listed the following informations.
> 
>  %%%%%%%%%%%%%%%%%%%
>      from lint : error #         1
>      cannot locate  k point  xk
>  %%%%%%%%%%%%%%%%%%%

the code calculating  electron-phonon interactions in the
current cvs snapshot is not maintained any longer (it works,
 though, if correctly used) and should be replaced very soon
by a better code

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum


       
---------------------------------
??????????????????? 
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From nemeth at anl.gov  Wed Mar 19 21:23:16 2008
From: nemeth at anl.gov (Karoly Nemeth)
Date: Wed, 19 Mar 2008 15:23:16 -0500 (CDT)
Subject: [Pw_forum] from projwfc : error #        90 (fwd)
Message-ID: <Pine.LNX.4.64.0803191522550.5103@phyp25.aps.anl.gov>


Guys,

I am trying to calculate atomic charges from an nspin=2 calculation
using projwfc.
I am using an input template that used to work with an older version of projwfc 
on another platform.
Now it sends the message

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from projwfc : error #        90
      reading inputpp namelist

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I am using the same number of processors as what I used for the pw.x 
calculation.

The input file to projwfc was:
&INPUTPP
       prefix='5ring_9L_NoTerm',
       outdir='/scratch/scratchdirs/nemeth/5ring_9L_NoTerm_AF_ST',
       DeltaE=0.01
&end

I would greatly appreciate any help with this issue. I tried to quickly find 
the meaning of "error #        90" but did not get to it yet.

Thanks:

Karoly


From akohlmey at cmm.chem.upenn.edu  Wed Mar 19 21:30:14 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Wed, 19 Mar 2008 16:30:14 -0400 (EDT)
Subject: [Pw_forum] from projwfc : error #        90 (fwd)
In-Reply-To: <Pine.LNX.4.64.0803191522550.5103@phyp25.aps.anl.gov>
References: <Pine.LNX.4.64.0803191522550.5103@phyp25.aps.anl.gov>
Message-ID: <Pine.LNX.4.64.0803191625220.17788@localhost.localdomain>

On Wed, 19 Mar 2008, Karoly Nemeth wrote:

KN> 
KN> Guys,

karoly,

KN> I am trying to calculate atomic charges from an nspin=2 calculation
KN> using projwfc.

KN> I am using an input template that used to work with an older version 
KN> of projwfc on another platform.
KN> Now it sends the message
KN> 
KN> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
KN>       from projwfc : error #        90
KN>       reading inputpp namelist
KN> 
KN> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

well, that obviously means that your inputpp namelist
does not conform anymore to the current code. please
have a look at the documentation and see which flag
is incorrect. back- and forward compatibility is not
guaranteed between different versions (you didn't specify
how far those two versions were apart, btw).

KN> 
KN> I am using the same number of processors as what I used for the pw.x 
KN> calculation.
KN> 
KN> The input file to projwfc was:
KN> &INPUTPP
KN>        prefix='5ring_9L_NoTerm',
KN>        outdir='/scratch/scratchdirs/nemeth/5ring_9L_NoTerm_AF_ST',
KN>        DeltaE=0.01
KN> &end

i would put my money on the DeltaE keyword being no longer supported...

cheers,
   axel.

KN> 
KN> I would greatly appreciate any help with this issue. I tried to quickly find 
KN> the meaning of "error #        90" but did not get to it yet.
KN> 
KN> Thanks:
KN> 
KN> Karoly
KN> 
KN> _______________________________________________
KN> Pw_forum mailing list
KN> Pw_forum at pwscf.org
KN> http://www.democritos.it/mailman/listinfo/pw_forum
KN> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From r95222066 at ntu.edu.tw  Thu Mar 20 07:45:02 2008
From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw)
Date: Thu, 20 Mar 2008 14:45:02 +0800
Subject: [Pw_forum] Spin-polarization plot
Message-ID: <20080320144502.j0m3ljfmsw48844k@wmail1.cc.ntu.edu.tw>

Dear all PWscf user ,
         I have a problem about how to plot bandstructure for  
spin-polarization ?
Here is My bands.in file
---------------------------------
  &inputpp
     prefix  = 'nav2o4'
     outdir = './'
     filband = 'bands.dat'
     spin_component = '1'
  /
---------------------------------

Is that correct for spin-up bandstructure calculation ?

Thanks a lot !

                     Bing-Hong Chen , National Taiwan University,Taiwan



From r95222066 at ntu.edu.tw  Thu Mar 20 08:03:05 2008
From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw)
Date: Thu, 20 Mar 2008 15:03:05 +0800
Subject: [Pw_forum] Fermi-surface spin-polarization code ?
Message-ID: <20080320150305.87b43fdxs8g0sco4@wmail1.cc.ntu.edu.tw>

Dear all,
     One day I had found a message about new relase about Fermi  
surface spin-polarization code .

Here is the message from Forum
----------------------------------------------------------------------------
Dear Paolo,
Dear users,

I have re-written (in F90 style) the Fermi Surface
(FS) plot program so that now FS calculations for
spin polarized cases are allowed.

Actually I removed a part of the program for bands
structure calculations "Calc_Type=Bands". I think this

one deserves its own script.

Input remains the same except "Calc_Type" line removed
now. I apply also re-written script for Ni where one
can find FS calculations for magnetic and nonmagnetic
Ni.

Please update these files in the QE distribution.

Bests,
Eyvaz.
P.S. I have seen my responsibility for the QHA staff.
Mostly it is ready to use.
----------------------------------------------------------------------------

I also see the PWscf website has a new release edition  
"espressocvs2.tar" (released 2008-03-11) Second pre-release of 4.0  
version (11-mar-08) - please test.

My question is the Fermi surface spin-polarization code in the new  
released edition ?

Thanks a lot !

             Bing-Hong Chen,National Taiwan University ,Taiwan


From lanhaiping at gmail.com  Thu Mar 20 08:26:16 2008
From: lanhaiping at gmail.com (lan haiping)
Date: Thu, 20 Mar 2008 15:26:16 +0800
Subject: [Pw_forum] Fermi-surface spin-polarization code ?
In-Reply-To: <20080320150305.87b43fdxs8g0sco4@wmail1.cc.ntu.edu.tw>
References: <20080320150305.87b43fdxs8g0sco4@wmail1.cc.ntu.edu.tw>
Message-ID: <c92002fa0803200026h584f012rbac087928c0d957f@mail.gmail.com>

why not take a look at src?
you can check fermi surface code at $QE/pwtool,
if i remember right, bands_FS.f is what you want !
Best

Hai-Ping

On Thu, Mar 20, 2008 at 3:03 PM, <r95222066 at ntu.edu.tw> wrote:

> Dear all,
>     One day I had found a message about new relase about Fermi
> surface spin-polarization code .
>
> Here is the message from Forum
>
> ----------------------------------------------------------------------------
> Dear Paolo,
> Dear users,
>
> I have re-written (in F90 style) the Fermi Surface
> (FS) plot program so that now FS calculations for
> spin polarized cases are allowed.
>
> Actually I removed a part of the program for bands
> structure calculations "Calc_Type=Bands". I think this
>
> one deserves its own script.
>
> Input remains the same except "Calc_Type" line removed
> now. I apply also re-written script for Ni where one
> can find FS calculations for magnetic and nonmagnetic
> Ni.
>
> Please update these files in the QE distribution.
>
> Bests,
> Eyvaz.
> P.S. I have seen my responsibility for the QHA staff.
> Mostly it is ready to use.
>
> ----------------------------------------------------------------------------
>
> I also see the PWscf website has a new release edition
> "espressocvs2.tar" (released 2008-03-11) Second pre-release of 4.0
> version (11-mar-08) - please test.
>
> My question is the Fermi surface spin-polarization code in the new
> released edition ?
>
> Thanks a lot !
>
>             Bing-Hong Chen,National Taiwan University ,Taiwan
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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From giannozz at nest.sns.it  Thu Mar 20 08:39:14 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 20 Mar 2008 08:39:14 +0100
Subject: [Pw_forum] from projwfc : error #        90 (fwd)
In-Reply-To: <Pine.LNX.4.64.0803191522550.5103@phyp25.aps.anl.gov>
References: <Pine.LNX.4.64.0803191522550.5103@phyp25.aps.anl.gov>
Message-ID: <47E214A2.8010802@nest.sns.it>

Karoly Nemeth wrote:

>       from projwfc : error #        90
>       reading inputpp namelist
> [...] 
> The input file to projwfc was:
> &INPUTPP
>        prefix='5ring_9L_NoTerm',
>        outdir='/scratch/scratchdirs/nemeth/5ring_9L_NoTerm_AF_ST',
>        DeltaE=0.01
> &end
> 
> I would greatly appreciate any help with this issue. I tried to quickly find 
> the meaning of "error #        90" but did not get to it yet.

of course you didn't: 90 is the fortran error code, whose meaning
(provided there is one) is well hidden into the reference manual
of your fortran compiler. The meaningful part is the second line:

 >       reading inputpp namelist

So there is either an error in the &inputpp namelist, or
the code is not reading at all. See here, 1.4 and 1.3:
http://www.quantum-espresso.org/wiki/index.php/Troubleshooting_%28PWscf%29
and section Tricks and pproblems here:
http://www.quantum-espresso.org/wiki/index.php/Running_on_parallel_machines

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at nest.sns.it  Thu Mar 20 08:41:48 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 20 Mar 2008 08:41:48 +0100
Subject: [Pw_forum] Fermi-surface spin-polarization code ?
In-Reply-To: <20080320150305.87b43fdxs8g0sco4@wmail1.cc.ntu.edu.tw>
References: <20080320150305.87b43fdxs8g0sco4@wmail1.cc.ntu.edu.tw>
Message-ID: <47E2153C.9030501@nest.sns.it>

r95222066 at ntu.edu.tw wrote:

> My question is the Fermi surface spin-polarization code in the new  
> released edition ?

yes
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From yccheng.nju at gmail.com  Thu Mar 20 10:36:39 2008
From: yccheng.nju at gmail.com (=?UTF-8?B?56iL6L+O5pil?=)
Date: Thu, 20 Mar 2008 17:36:39 +0800
Subject: [Pw_forum] the output of pwcond.x
Message-ID: <da7526cb0803200236s2e305660uefc5046d55961fc@mail.gmail.com>

Dear pwscf users:
       I test the example 12 which shows how to use pw.x and pwcond.x in
version 3.2.3. Can anybody tell me which paper does the pwcond.x refer
to. Moreover, I find that the format of output files is difficult to read.
Is there any tools to change the format of the output files to the format
which orgin can read.

-- 
Y. C. Cheng
Department of Phyics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
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From lanhaiping at gmail.com  Thu Mar 20 13:22:11 2008
From: lanhaiping at gmail.com (lan haiping)
Date: Thu, 20 Mar 2008 13:22:11 +0100
Subject: [Pw_forum] the output of pwcond.x
In-Reply-To: <da7526cb0803200236s2e305660uefc5046d55961fc@mail.gmail.com>
References: <da7526cb0803200236s2e305660uefc5046d55961fc@mail.gmail.com>
Message-ID: <c92002fa0803200522wed0b72ew20823609bbfb3333@mail.gmail.com>

PRB 59 2267 , and a series works of  A Smogunov.
Best

On Thu, Mar 20, 2008 at 10:36 AM, ??? <yccheng.nju at gmail.com> wrote:

> Dear pwscf users:
>        I test the example 12 which shows how to use pw.x and pwcond.x in
> version 3.2.3. Can anybody tell me which paper does the pwcond.x refer
> to. Moreover, I find that the format of output files is difficult to read.
> Is there any tools to change the format of the output files to the format
> which orgin can read.
>
> --
> Y. C. Cheng
> Department of Phyics
> Nanjing University
> Nanjing 210093
> P. R. China
> Tel: 86-25-83592907
> Email: yccheng.nju at gmail.com
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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From yukihiro_okuno at fujifilm.co.jp  Fri Mar 21 08:54:19 2008
From: yukihiro_okuno at fujifilm.co.jp (yukihiro_okuno at fujifilm.co.jp)
Date: Fri, 21 Mar 2008 16:54:19 +0900
Subject: [Pw_forum] program modification  of virtual.f90
Message-ID: <OFB8D6117E.C6DF7BA2-ON49257413.00223636-49257413.002B69E8@mta.fujifilm.co.jp>


Dear PW users and developer.

I now want to use virtual crystal approximation for USPP.

The virtual.f90 is not implemented still on the case

that riiners is different (  where riiner is the length of pseudized
argumentation function  and

if r < rinner Q function is given like   Q_{n,m}(r) = r^{L} * (C1 + C2r^{2}
+ C3r^{4} + .... ),

The virtual.x output error  message like


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from Virtual : error #         1
     different rinner are not implemented (yet)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


So I want to modify the virtual.f90  in order to use  for the case that
ultra soft pseudo potentials

have different rinner.

If atom A and B had different different riiner r_A, r_B respectively (
which lengths specify the pusedized lengths of

charge argumentation function Q_{n,m}(r),  if r < riiner,  Q is expressed
like  polynomial;  Q_{n,m}(r) = r^{L} * (C1 + C2r^{2} + C3r^{4} + ....

and r > riiner Q{n,m}(r) = qfun(r)   where qfun is defined in the UPF file
format.)


( we follow the paper PRB vol47  10142)

The modification of virtual.f90  when A atom and B atom is mixed by the
ratio  A:B= x:1-x ,  I planed  the modification like ,

1)    We set new riiner = min(r_{A}.r_{B})    for each angular momentum L
for the virtual atom.

2)   then  we make virtual potential like

    r < min(r_{A}. r_{B}) = r_{A}  = r_inner     ( we set r_{A} < r_{B} )

    upf_qfcoef(n,m) = x * qfcoef_{A}      (where  n, m is for A atom index
and qfcoef is A atom pseudized polynomial  coefficient C1,C2....)

   upf_qfcoef(n,m)  = (1-x) * qfcoef_{B} (where  n,m is for B atom index
and qfcoef is B atom pseudized  polynomial coefficient )

    r_{A} < r < r_{B}

   qfun(n,m)[r}  = x * r^{L} * (C1_{A} + C2_{A} * r^{2} + C3_{A} * r^{4} +
...)

   qfun(n,m)[r] = (1-x) * qfun_{B}    ( where qfun is the argumentation
function for r > riiner which are specified in UPF file ).

    r_{B} < r

    qfun(n,m)[r}  = x * qfun_{A}

   qfun(n,m)[r] = (1-x) * qfun_{B}


Is it right the above mentioned plan I wrote in order to modify the
virtual.f90 ?


Sincerely,


Yukihiro Okuno.



From madhura at jncasr.ac.in  Fri Mar 21 09:34:41 2008
From: madhura at jncasr.ac.in (madhura at jncasr.ac.in)
Date: Fri, 21 Mar 2008 14:04:41 +0530 (IST)
Subject: [Pw_forum] error in relaxation
Message-ID: <51201.172.16.1.1.1206088481.squirrel@172.16.1.1>

 Hello all,

 I am using version 3.2 of package to perform surface calculations. While
performing spin-polarized relaxation GGA calculations of the surface after
few no. of ionic iterations I am getting following message
--
     lsda relaxation :  a final configuration with zero
                        absolute magnetization has been found

     the program is checking if it is really the minimum energy structure
by performing a new scf iteration without any "electronic" history
--
And the job stops till the run time limit is over, even when restarted, it
gives the same message and nothing happens again till run time gets over.
Is it going in some kind of infinite loop or something?

Can anyone please tell me what does this mean?

Madhura Marathe,
Ph.D. Student,
JNCASR, Bangalore.




From njuxuyuehua at gmail.com  Fri Mar 21 10:27:43 2008
From: njuxuyuehua at gmail.com (xu yuehua)
Date: Fri, 21 Mar 2008 17:27:43 +0800
Subject: [Pw_forum] why there is no code for the constant of e-p coupling
	for nonmetal?is there any difficulty for nonmetal?
Message-ID: <aca2feb20803210227i3e829a5bw354ca04c8d6ae872@mail.gmail.com>

hello all
i have no answer when my boss ask this question .
anyone can help me to cover this question .
thank you
-- 
Xu Yuehua
physics Department of Nanjing university
China
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From yay451 at mail.usask.ca  Fri Mar 21 10:43:02 2008
From: yay451 at mail.usask.ca (Yansun Yao)
Date: Fri, 21 Mar 2008 03:43:02 -0600
Subject: [Pw_forum] why there is no code for the constant of e-p
	coupling	for nonmetal?is there any difficulty for nonmetal?
In-Reply-To: <aca2feb20803210227i3e829a5bw354ca04c8d6ae872@mail.gmail.com>
References: <aca2feb20803210227i3e829a5bw354ca04c8d6ae872@mail.gmail.com>
Message-ID: <1206092582.47e38326c85b0@webmail.usask.ca>

Dear Yuehua,

    Leave along whether it is difficult, is electron-phonon coupling physical
meanful for nonmetal?  My anwers could be wrong, but what I leant is that two
electrons coupled by lattice vibrations to form a pair, which can only happen
in metals (usually weak metals).  Please correct me if I convey wrong
information.

           Yansun Yao
      University of Saskatchewan

Quoting xu yuehua <njuxuyuehua at gmail.com>:

> hello all
> i have no answer when my boss ask this question .
> anyone can help me to cover this question .
> thank you
> --
> Xu Yuehua
> physics Department of Nanjing university
> China
>



From hqzhou at nju.edu.cn  Fri Mar 21 12:12:18 2008
From: hqzhou at nju.edu.cn (Huiqun Zhou)
Date: Fri, 21 Mar 2008 19:12:18 +0800
Subject: [Pw_forum] why there is no code for the constant of e-p
	couplingfor nonmetal?is there any difficulty for nonmetal?
References: <aca2feb20803210227i3e829a5bw354ca04c8d6ae872@mail.gmail.com>
Message-ID: <013101c88b44$6d4b0850$1d00a8c0@solarflare>

I'll let your boss know you are not hard working (^o^).


Zhou Huiqun

  ----- Original Message ----- 
  From: xu yuehua 
  To: PWSCF Forum 
  Sent: Friday, March 21, 2008 5:27 PM
  Subject: [Pw_forum] why there is no code for the constant of e-p couplingfor nonmetal?is there any difficulty for nonmetal?



  hello all 
  i have no answer when my boss ask this question .
  anyone can help me to cover this question .
  thank you 
  -- 
  Xu Yuehua
  physics Department of Nanjing university
  China 


------------------------------------------------------------------------------


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  Pw_forum at pwscf.org
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From yukihiro_okuno at fujifilm.co.jp  Fri Mar 21 14:38:48 2008
From: yukihiro_okuno at fujifilm.co.jp (yukihiro_okuno at fujifilm.co.jp)
Date: Fri, 21 Mar 2008 22:38:48 +0900
Subject: [Pw_forum] program modification of virtual.f90 2 (different riiner)
Message-ID: <OF9DC6DB31.13E976EE-ON49257413.0042F2EB-49257413.004AF3E0@mta.fujifilm.co.jp>


Dear PW users and developer.

This is self responce.

I wrote  mistake in former e-mail

>The modification of virtual.f90  when A atom and B atom is mixed by the
ratio  A:B= x:1-x ,  I planed  the modification like ,

>1)    We set new riiner = min(r_{A}.r_{B})    for each angular momentum L
for the virtual atom.

>2)   then  we make virtual potential like

>    r < min(r_{A}. r_{B}) = r_{A}  = r_inner     ( we set r_{A} < r_{B} )

>    upf_qfcoef(n,m) = x * qfcoef_{A}      (where  n, m is for A atom index
and qfcoef is A atom pseudized polynomial  coefficient C1,C2....)

>   upf_qfcoef(n,m)  = (1-x) * qfcoef_{B} (where  n,m is for B atom index
and qfcoef is B atom pseudized  polynomial coefficient )

>    r_{A} < r < r_{B}

>   qfun(n,m)[r}  = x * r^{L} * (C1_{A} + C2_{A} * r^{2} + C3_{A} * r^{4} +
...)

>   qfun(n,m)[r] = (1-x) * qfun_{B}    ( where qfun is the argumentation
function for r > riiner which are specified in UPF file ).

>    r_{B} < r

>    qfun(n,m)[r}  = x * qfun_{A}

>   qfun(n,m)[r] = (1-x) * qfun_{B}


  In the range r_{A} < r < r_{B}  , where r_{A} and r_{B} is A and B atom's
rinner,

 I was going to write like

   qfun(n,m)[r}  = x * qfun_{B}(r)  ( where qfun is the argumentation
function for r > riiner which are specified in UPF file ).

   qfun(n,m)[r] = (1-x) * r^{L} * (C1_{B} + C2_{B} * r^{2} + C3_{B} * r^{4}
+ ...)

But qfun(n,m) should be L independent,  so  it cannot apply UPF format.

So if we apply the VCA approximation for different riiner,  it should be
r_{VCA} = r_{B}  ( where r_{VCA} is virtual atom's riiner)

and give new polynomial coefficient C_{A}  which fit the new function
below,


Q^{L}(r)  =    r^{L} * (C1_{A} + C2_{A} * r^{2} + C3_{A} * r^{A} + ...)   (
r < r_{A} )

            =    qfun_{A} (r)       ( r_{A} <  r < r_{B} ) .



 Or is it easy to make pseudo potential with same riiner insted of
modifying virtual.f90 or other source codes ?




Yukihiro Okuno








From amigliore at cmm.upenn.edu  Fri Mar 21 19:40:57 2008
From: amigliore at cmm.upenn.edu (Agostino Migliore)
Date: Fri, 21 Mar 2008 14:40:57 -0400 (EDT)
Subject: [Pw_forum] SIC in quantum-espresso
Message-ID: <2638.130.91.67.155.1206124857.squirrel@cmm.upenn.edu>

Hello

I would like to use self-interaction correction (SIC) in quantum-espresso.
There should be the possibility to use the SIC proposed by Mauri et al (in
CP, for a system with one unpaired electron, and by using norm-conserving
pseudopotentials), but I did not find (in any part of the documentation)
how to write the instruction for SIC in the input file. In particular, I
did not find it in the releases 3.2, 3.2.3 and cvs2. Perhaps is this
feature no more present? I would appreciate any hint on the above.
Thanks.

Best regards,
Agostino Migliore

From colonel.sreekar at gmail.com  Sat Mar 22 04:47:41 2008
From: colonel.sreekar at gmail.com (sreekar guddeti)
Date: Sat, 22 Mar 2008 09:17:41 +0530
Subject: [Pw_forum] pain in running example
Message-ID: <c864e4460803212047n72b2f730v20c605f4d20cae6c@mail.gmail.com>

Dear Paolo,
I finally gave up installing v3.2.3, but cvs4.0 seems to have worked (on
executing command i dont get any error message in the end...), but on
editing the environmental variables file in examples folder to

PREFIX=`cd ../.. ; pwd`
BIN_DIR=$/home/colonel/Documents/seminar_project/espresso4.0cvs2/bin
PSEUDO_DIR=$/home/colonel/Documents/seminar_project/espresso4.0cvs2/pseudo
TMP_DIR=$/home/colonel/Documents/seminar_project/espresso4.0cvs2/tmp

(installation folder is
/home/colonel/Documents/seminar_project/espresso4.0cvs)

on running example01 ./runexample i get the error message...
../check_failure.sh: 2: Syntax error: "(" unexpected

could u plz help me out
regards,
sreekar guddeti
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From akohlmey at cmm.chem.upenn.edu  Sat Mar 22 05:30:54 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Sat, 22 Mar 2008 00:30:54 -0400 (EDT)
Subject: [Pw_forum] pain in running example
In-Reply-To: <c864e4460803212047n72b2f730v20c605f4d20cae6c@mail.gmail.com>
References: <c864e4460803212047n72b2f730v20c605f4d20cae6c@mail.gmail.com>
Message-ID: <Pine.LNX.4.64.0803220026180.20728@localhost.localdomain>

On Sat, 22 Mar 2008, sreekar guddeti wrote:

SG> Dear Paolo,

let's see if we can solve this without bothering paolo...

SG> I finally gave up installing v3.2.3, but cvs4.0 seems to have worked (on
SG> executing command i dont get any error message in the end...), but on
SG> editing the environmental variables file in examples folder to
SG> 
SG> PREFIX=`cd ../.. ; pwd`
SG> BIN_DIR=$/home/colonel/Documents/seminar_project/espresso4.0cvs2/bin
SG> PSEUDO_DIR=$/home/colonel/Documents/seminar_project/espresso4.0cvs2/pseudo
SG> TMP_DIR=$/home/colonel/Documents/seminar_project/espresso4.0cvs2/tmp
           ^^
why do you put a $ there? if you don't move stuff around,
you actually don't have to modify this file (for serial 
execution that is and if you specify a full path you don't
need a $. the code now tries to expand '$/'

SG> 
SG> (installation folder is
SG> /home/colonel/Documents/seminar_project/espresso4.0cvs)
SG> 
SG> on running example01 ./runexample i get the error message...
SG> ../check_failure.sh: 2: Syntax error: "(" unexpected
SG> 
SG> could u plz help me out

you have to look at what line 2 in check_failue.sh does.

cheers,
   axel.

SG> regards,
SG> sreekar guddeti
SG> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From giannozz at nest.sns.it  Sat Mar 22 17:20:10 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 22 Mar 2008 17:20:10 +0100
Subject: [Pw_forum] error in relaxation
In-Reply-To: <51201.172.16.1.1.1206088481.squirrel@172.16.1.1>
References: <51201.172.16.1.1.1206088481.squirrel@172.16.1.1>
Message-ID: <200803221720.10168.giannozz@nest.sns.it>

On Friday 21 March 2008 09:34, madhura at jncasr.ac.in wrote:

>  I am using version 3.2 of package to perform surface calculations.

you should as a strict minumum use 3.2.3, that contains many bug fixes

>      lsda relaxation :  a final configuration with zero
>                         absolute magnetization has been found
>
>      the program is checking if it is really the minimum energy structure
> by performing a new scf iteration without any "electronic" history
> --
> And the job stops till the run time limit is over, even when restarted, it
> gives the same message and nothing happens again till run time gets over.
> Is it going in some kind of infinite loop or something?

it is a bug that has already been fixed, probably in the cvs version

Paolo

-- 
Paolo Giannozzi, Democritos and Udine University 

From giannozz at nest.sns.it  Sat Mar 22 17:16:49 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 22 Mar 2008 17:16:49 +0100
Subject: [Pw_forum] pain in running example
In-Reply-To: <Pine.LNX.4.64.0803220026180.20728@localhost.localdomain>
References: <c864e4460803212047n72b2f730v20c605f4d20cae6c@mail.gmail.com>
	<Pine.LNX.4.64.0803220026180.20728@localhost.localdomain>
Message-ID: <200803221716.49022.giannozz@nest.sns.it>

On Saturday 22 March 2008 05:30, Axel Kohlmeyer wrote:

> let's see if we can solve this without bothering paolo...

...who moreover is on a 56k line from his mother's phone...

> SG> ../check_failure.sh: 2: Syntax error: "(" unexpected
> SG>
> SG> could u plz help me out
>
> you have to look at what line 2 in check_failure.sh does.

some machines don't like the syntax used in the definition of 
function check_failure . Somebody told me something about 
/bin/sh being linked on some linux distributions (Ubuntu?) to 
some funny shell instead of a true Bourne shell or to bash. It 
should work if the () are removed from the first line of
check_failure.sh

Paolo
-- 
Paolo Giannozzi, Democritos and Udine University 

From cao at qtp.ufl.edu  Sat Mar 22 18:43:49 2008
From: cao at qtp.ufl.edu (Chao Cao)
Date: Sat, 22 Mar 2008 13:43:49 -0400
Subject: [Pw_forum] CaCuO2 and LDA+U
Message-ID: <47E54555.9030301@qtp.ufl.edu>

Dear PWSCF users and developers:

I have been trying to use PWSCF's implementation of LDA+U to calculate 
the electronic structure of CaCuO2 lately. In VASP, once I turn on U, it 
gives AFM ground state and reasonable gap separation at E_F. However, 
the procedure seems to be much harder for PWSCF. While it gets AFM gs 
correctly, I can never get a band gap. I searched the forum, and I 
realized that the initial occupation number might be important, but the 
several combinations I tried seem to give me the same result. So, is 
there any hint or suggestions, especially how to choose initial 
occupation numbers? Thanks in advance.


Best,

Chao Cao


And, here's my input file:

&control
  calculation = 'scf'
  restart_mode = 'from_scratch'
  prefix = 'CaCuO2'
  disk_io = 'low'
  outdir = './'
/
&system
  ibrav = 0, celldm(1) = 1.88972688, ntyp = 4, nat = 16
  nbnd=80, ecutwfc = 32, ecutrho = 400
  nspin = 2, starting_magnetization(2)=0.5, starting_magnetization(3)=-0.5
  lda_plus_u = .true., Hubbard_U(2) = 6.5, Hubbard_U(3) = 6.5
  occupations = 'smearing', smearing = 'mp', degauss = 0.007
/
&electrons
  mixing_beta = 0.2
  conv_thr = 1.0d-9
/
ATOMIC_SPECIES
Ca   1.0  Ca.pbe-nsp-van.UPF
Cuu  1.0  Cu.pbe-n-van.UPF
Cud  1.0  Cu.pbe-n-van.UPF
O    1.0   O.pbe-van.UPF
ATOMIC_POSITIONS crystal
Ca   0.25  0.75  0.25
Ca   0.75  0.25  0.25
Ca   0.25  0.75  0.75
Ca   0.75  0.25  0.75
Cuu  0.25  0.25  0.00
Cuu  0.75  0.75  0.50
Cud  0.75  0.75  0.00
Cud  0.25  0.25  0.50
O    0.00  0.00  0.00
O    0.50  0.00  0.00
O    0.00  0.50  0.00
O    0.50  0.50  0.00
O    0.00  0.00  0.50
O    0.50  0.00  0.50
O    0.00  0.50  0.50
O    0.50  0.50  0.50
K_POINTS automatic
  8,8,4,1,1,1
CELL_PARAMETERS cubic
   3.878393250   3.878393249   0.000000000
  -3.878393249   3.878393250   0.000000000
   0.000000000   0.000000000   6.409031058




-- 
Chao Cao

Quantum Theory Project and Department of Physics
University of Florida, Gainesville, FL 32611
U.S.A.


From hqzhou at nju.edu.cn  Sun Mar 23 09:19:24 2008
From: hqzhou at nju.edu.cn (Huiqun Zhou)
Date: Sun, 23 Mar 2008 16:19:24 +0800
Subject: [Pw_forum] why there is no code for the constant of e-p
	couplingfor nonmetal?is there any difficulty for nonmetal?
References: <aca2feb20803210227i3e829a5bw354ca04c8d6ae872@mail.gmail.com>
Message-ID: <071101c88cbe$9afd5e30$1d00a8c0@solarflare>

Yuehua,

Have you searched the mailing list archive? Stefano had an explanation 
to your question(^o^) about a year ago.

Huiqun Zhou
@Nanjing University

  ----- Original Message ----- 
  From: xu yuehua 
  To: PWSCF Forum 
  Sent: Friday, March 21, 2008 5:27 PM
  Subject: [Pw_forum] why there is no code for the constant of e-p couplingfor nonmetal?is there any difficulty for nonmetal?



  hello all 
  i have no answer when my boss ask this question .
  anyone can help me to cover this question .
  thank you 
  -- 
  Xu Yuehua
  physics Department of Nanjing university
  China 


------------------------------------------------------------------------------


  _______________________________________________
  Pw_forum mailing list
  Pw_forum at pwscf.org
  http://www.democritos.it/mailman/listinfo/pw_forum
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From njuxuyuehua at gmail.com  Sun Mar 23 11:52:50 2008
From: njuxuyuehua at gmail.com (xu yuehua)
Date: Sun, 23 Mar 2008 18:52:50 +0800
Subject: [Pw_forum] why there is no code for the constant of e-p
	couplingfor nonmetal?is there any difficulty for nonmetal?
In-Reply-To: <071101c88cbe$9afd5e30$1d00a8c0@solarflare>
References: <aca2feb20803210227i3e829a5bw354ca04c8d6ae872@mail.gmail.com>
	<071101c88cbe$9afd5e30$1d00a8c0@solarflare>
Message-ID: <aca2feb20803230352i1ecd8de8v4a239fd337145519@mail.gmail.com>

?, thank you very much .
i am searching the forum now ,i hope i get the answer


2008/3/23, Huiqun Zhou <hqzhou at nju.edu.cn>:
>
>  Yuehua,
>
> Have you searched the mailing list archive? Stefano had an explanation
> to your question(^o^) about a year ago.
>
> Huiqun Zhou
> @Nanjing University
>
>
> ----- Original Message -----
> *From:* xu yuehua <njuxuyuehua at gmail.com>
> *To:* PWSCF Forum <pw_forum at pwscf.org>
> *Sent:* Friday, March 21, 2008 5:27 PM
> *Subject:* [Pw_forum] why there is no code for the constant of e-p
> couplingfor nonmetal?is there any difficulty for nonmetal?
>
>
>
> hello all
> i have no answer when my boss ask this question .
> anyone can help me to cover this question .
> thank you
> --
> Xu Yuehua
> physics Department of Nanjing university
> China
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Xu Yuehua
physics Department of Nanjing university
China
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From colonel.sreekar at gmail.com  Sun Mar 23 13:31:06 2008
From: colonel.sreekar at gmail.com (sreekar guddeti)
Date: Sun, 23 Mar 2008 18:01:06 +0530
Subject: [Pw_forum] Pw_forum Digest, Vol 9, Issue 31
In-Reply-To: <mailman.1.1206256621.16498.pw_forum@pwscf.org>
References: <mailman.1.1206256621.16498.pw_forum@pwscf.org>
Message-ID: <c864e4460803230531g1fb7d832g363f1575628f2f88@mail.gmail.com>

Dear Paolo and Axel,

I am using Ubuntu 7.10 gutsy gibbon version... and bash shell ... i removed
th () from the line 2 of check_failure.sh file... and on running example 01
... i get ...

../check_failure.sh: 2: function: not found
test: 8: 0: unexpected operator
../check_failure.sh: 9: Syntax error: "}" unexpected

my check_failure.sh file is

# function to test the exit status of a job
function check_failure {
    # usage: check_failure $?
    if test $1 != 0; then
        $ECHO "Error condition encountered during test: exit status = $1"
        $ECHO "Aborting"
        exit 1
    fi
}



On Sun, Mar 23, 2008 at 12:47 PM, <pw_forum-request at pwscf.org> wrote:

> Send Pw_forum mailing list submissions to
>        pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>        http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
>        pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
>        pw_forum-owner at pwscf.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>   1. Re: error in relaxation (Paolo Giannozzi)
>   2. Re: pain in running example (Paolo Giannozzi)
>   3. CaCuO2 and LDA+U (Chao Cao)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 22 Mar 2008 17:20:10 +0100
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Subject: Re: [Pw_forum] error in relaxation
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <200803221720.10168.giannozz at nest.sns.it>
> Content-Type: text/plain;  charset="iso-8859-1"
>
> On Friday 21 March 2008 09:34, madhura at jncasr.ac.in wrote:
>
> >  I am using version 3.2 of package to perform surface calculations.
>
> you should as a strict minumum use 3.2.3, that contains many bug fixes
>
> >      lsda relaxation :  a final configuration with zero
> >                         absolute magnetization has been found
> >
> >      the program is checking if it is really the minimum energy
> structure
> > by performing a new scf iteration without any "electronic" history
> > --
> > And the job stops till the run time limit is over, even when restarted,
> it
> > gives the same message and nothing happens again till run time gets
> over.
> > Is it going in some kind of infinite loop or something?
>
> it is a bug that has already been fixed, probably in the cvs version
>
> Paolo
>
> --
> Paolo Giannozzi, Democritos and Udine University
>
>
> ------------------------------
>
> Message: 2
> Date: Sat, 22 Mar 2008 17:16:49 +0100
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Subject: Re: [Pw_forum] pain in running example
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <200803221716.49022.giannozz at nest.sns.it>
> Content-Type: text/plain;  charset="iso-8859-1"
>
> On Saturday 22 March 2008 05:30, Axel Kohlmeyer wrote:
>
> > let's see if we can solve this without bothering paolo...
>
> ...who moreover is on a 56k line from his mother's phone...
>
> > SG> ../check_failure.sh: 2: Syntax error: "(" unexpected
> > SG>
> > SG> could u plz help me out
> >
> > you have to look at what line 2 in check_failure.sh does.
>
> some machines don't like the syntax used in the definition of
> function check_failure . Somebody told me something about
> /bin/sh being linked on some linux distributions (Ubuntu?) to
> some funny shell instead of a true Bourne shell or to bash. It
> should work if the () are removed from the first line of
> check_failure.sh
>
> Paolo
> --
> Paolo Giannozzi, Democritos and Udine University
>
>
> ------------------------------
>
> Message: 3
> Date: Sat, 22 Mar 2008 13:43:49 -0400
> From: Chao Cao <cao at qtp.ufl.edu>
> Subject: [Pw_forum] CaCuO2 and LDA+U
> To: pw_forum at pwscf.org
> Message-ID: <47E54555.9030301 at qtp.ufl.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Dear PWSCF users and developers:
>
> I have been trying to use PWSCF's implementation of LDA+U to calculate
> the electronic structure of CaCuO2 lately. In VASP, once I turn on U, it
> gives AFM ground state and reasonable gap separation at E_F. However,
> the procedure seems to be much harder for PWSCF. While it gets AFM gs
> correctly, I can never get a band gap. I searched the forum, and I
> realized that the initial occupation number might be important, but the
> several combinations I tried seem to give me the same result. So, is
> there any hint or suggestions, especially how to choose initial
> occupation numbers? Thanks in advance.
>
>
> Best,
>
> Chao Cao
>
>
> And, here's my input file:
>
> &control
>  calculation = 'scf'
>  restart_mode = 'from_scratch'
>  prefix = 'CaCuO2'
>  disk_io = 'low'
>  outdir = './'
> /
> &system
>  ibrav = 0, celldm(1) = 1.88972688, ntyp = 4, nat = 16
>  nbnd=80, ecutwfc = 32, ecutrho = 400
>  nspin = 2, starting_magnetization(2)=0.5, starting_magnetization(3)=-0.5
>  lda_plus_u = .true., Hubbard_U(2) = 6.5, Hubbard_U(3) = 6.5
>  occupations = 'smearing', smearing = 'mp', degauss = 0.007
> /
> &electrons
>  mixing_beta = 0.2
>  conv_thr = 1.0d-9
> /
> ATOMIC_SPECIES
> Ca   1.0  Ca.pbe-nsp-van.UPF
> Cuu  1.0  Cu.pbe-n-van.UPF
> Cud  1.0  Cu.pbe-n-van.UPF
> O    1.0   O.pbe-van.UPF
> ATOMIC_POSITIONS crystal
> Ca   0.25  0.75  0.25
> Ca   0.75  0.25  0.25
> Ca   0.25  0.75  0.75
> Ca   0.75  0.25  0.75
> Cuu  0.25  0.25  0.00
> Cuu  0.75  0.75  0.50
> Cud  0.75  0.75  0.00
> Cud  0.25  0.25  0.50
> O    0.00  0.00  0.00
> O    0.50  0.00  0.00
> O    0.00  0.50  0.00
> O    0.50  0.50  0.00
> O    0.00  0.00  0.50
> O    0.50  0.00  0.50
> O    0.00  0.50  0.50
> O    0.50  0.50  0.50
> K_POINTS automatic
>  8,8,4,1,1,1
> CELL_PARAMETERS cubic
>   3.878393250   3.878393249   0.000000000
>  -3.878393249   3.878393250   0.000000000
>   0.000000000   0.000000000   6.409031058
>
>
>
>
> --
> Chao Cao
>
> Quantum Theory Project and Department of Physics
> University of Florida, Gainesville, FL 32611
> U.S.A.
>
>
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest, Vol 9, Issue 31
> ***************************************
>
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From ferretti.andrea at unimore.it  Sun Mar 23 14:01:26 2008
From: ferretti.andrea at unimore.it (Andrea Ferretti)
Date: Sun, 23 Mar 2008 14:01:26 +0100 (CET)
Subject: [Pw_forum] Pw_forum Digest, Vol 9, Issue 31
In-Reply-To: <c864e4460803230531g1fb7d832g363f1575628f2f88@mail.gmail.com>
References: <mailman.1.1206256621.16498.pw_forum@pwscf.org>
	<c864e4460803230531g1fb7d832g363f1575628f2f88@mail.gmail.com>
Message-ID: <alpine.DEB.0.99.0803231358440.21431@bamboo.fisica.unimo.it>


>
> I am using Ubuntu 7.10 gutsy gibbon version... and bash shell ... i removed
> th () from the line 2 of check_failure.sh file... and on running example 01
> ... i get ...
>
> ../check_failure.sh: 2: function: not found
> test: 8: 0: unexpected operator
> ../check_failure.sh: 9: Syntax error: "}" unexpected
>

I think you have to change the first line of the script 
from
#!/bin/sh 
to
#!/bin/bash


Andrea

National Research Center S3, CNR-INFM  ( http://s3.infm.it )
Dip. Fisica, Univ. di Modena e Reggio E. (Italy)
Tel: +39 059 2055301;  Fax: +39 059 374794;  Skype: andrea_ferretti
URL: http://www.nanoscience.unimo.it

Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html

From akohlmey at cmm.chem.upenn.edu  Sun Mar 23 14:44:32 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Sun, 23 Mar 2008 09:44:32 -0400
Subject: [Pw_forum] Pw_forum Digest, Vol 9, Issue 31
In-Reply-To: <alpine.DEB.0.99.0803231358440.21431@bamboo.fisica.unimo.it>
References: <mailman.1.1206256621.16498.pw_forum@pwscf.org>
	<c864e4460803230531g1fb7d832g363f1575628f2f88@mail.gmail.com>
	<alpine.DEB.0.99.0803231358440.21431@bamboo.fisica.unimo.it>
Message-ID: <7b6913e90803230644j1ecba49ax39155685afea5d7d@mail.gmail.com>

hi,

>  > I am using Ubuntu 7.10 gutsy gibbon version... and bash shell ... i removed
>  > th () from the line 2 of check_failure.sh file... and on running example 01
>  > ... i get ...
>  >
>  > ../check_failure.sh: 2: function: not found

there is something seriously wrong with your distribution
if you /bin/sh cannot handle "function".

i assume you don't have any modifications in your .profile
or .bashrc that redefine function to something else.

as a test to make sure that your shell is to blame, please
reinstate the original version of the check_failure.sh script
and try to run the examples by typing:

bash  ./run_example

and compare to

sh ./run_example

if only the second fails, you should complain to the ubuntu
maintainers about shipping a non-standard bourne shell
(and consider installing a different distribution).


>  > test: 8: 0: unexpected operator
>  > ../check_failure.sh: 9: Syntax error: "}" unexpected
>  >
>
>  I think you have to change the first line of the script
>  from
>  #!/bin/sh
>  to
>  #!/bin/bash

that would be the exampleXX/run_example scripts. since
check_failure.sh is sourced by them...


cheers,
   axel.


>
>
>  Andrea
>
>  National Research Center S3, CNR-INFM  ( http://s3.infm.it )
>  Dip. Fisica, Univ. di Modena e Reggio E. (Italy)
>  Tel: +39 059 2055301;  Fax: +39 059 374794;  Skype: andrea_ferretti
>  URL: http://www.nanoscience.unimo.it
>
>  Please, if possible, don't send me MS Word or PowerPoint attachments
>  Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
> _______________________________________________
>  Pw_forum mailing list
>  Pw_forum at pwscf.org
>  http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
=======================================================================
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
 Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From yccheng.nju at gmail.com  Mon Mar 24 03:17:26 2008
From: yccheng.nju at gmail.com (=?UTF-8?B?56iL6L+O5pil?=)
Date: Mon, 24 Mar 2008 10:17:26 +0800
Subject: [Pw_forum] (no subject)
Message-ID: <da7526cb0803231917s783950fn2ce7711e6bae714@mail.gmail.com>

Dear all:
        I've successfully compiled parallel version pwscf 3.2.3 &4.0 on my
system (suse10 for IA64). The included tests are passed. But I can't run
pw.x with mpi.
To clearly show my problem, I describe it as follows:
first, I test the mpi to check whether it can work. It works!
second, I test the pwscf. I run pw.x:$pw.x < al.scf.in >al.scf.out&. it can
work.
third, I test the mpi with pwscf. I run:$ mpirun -np 10 pw.x < al.scf.in >
al.scf. out &. it can't wrok.
        The errors are:Missing: program name   Program pw.x either does not
exist, is not executable, or is an erroneous argument to mpirun.
Is there any suggestions to solve this problem?

sincerely yours

Cheng YC


-- 
Y. C. Cheng
Department of Phyics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
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From akohlmey at cmm.chem.upenn.edu  Mon Mar 24 03:07:06 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Sun, 23 Mar 2008 22:07:06 -0400 (EDT)
Subject: [Pw_forum] (no subject)
In-Reply-To: <da7526cb0803231917s783950fn2ce7711e6bae714@mail.gmail.com>
References: <da7526cb0803231917s783950fn2ce7711e6bae714@mail.gmail.com>
Message-ID: <Pine.LNX.4.64.0803232202500.20728@localhost.localdomain>

On Mon, 24 Mar 2008,  wrote:

YC> Dear all:

dear cheng,

YC>         I've successfully compiled parallel version pwscf 3.2.3 &4.0 on my
YC> system (suse10 for IA64). The included tests are passed. But I can't run
YC> pw.x with mpi.
YC> To clearly show my problem, I describe it as follows:
YC> first, I test the mpi to check whether it can work. It works!

how did you test it?

YC> second, I test the pwscf. I run pw.x:$pw.x < al.scf.in >al.scf.out&. it can
YC> work.

are you _sure_ you compiled a parallel version?
most MPI libraries do not allow the parallel executable
to be run without the MPI environment, ie. via mpirun.


YC> third, I test the mpi with pwscf. I run:$ mpirun -np 10 pw.x < al.scf.in >
YC> al.scf. out &. it can't wrok.

YC>         The errors are:Missing: program name   Program pw.x either does not
YC> exist, is not executable, or is an erroneous argument to mpirun.

is pw.x in your regular search path for exectuables?

try: which pw.x

also you can try specifying the full path to pw.x


finally, you should not use I/O redirection with parallel
execution. this is not handled portably across MPI implementations.
better to use the -in flag. to specify the input filename.

cheers,
   axel.

YC> Is there any suggestions to solve this problem?
YC> 
YC> sincerely yours
YC> 
YC> Cheng YC
YC> 
YC> 
YC> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From yccheng.nju at gmail.com  Mon Mar 24 03:55:47 2008
From: yccheng.nju at gmail.com (=?UTF-8?B?56iL6L+O5pil?=)
Date: Mon, 24 Mar 2008 10:55:47 +0800
Subject: [Pw_forum] (no subject)
In-Reply-To: <Pine.LNX.4.64.0803232202500.20728@localhost.localdomain>
References: <da7526cb0803231917s783950fn2ce7711e6bae714@mail.gmail.com>
	<Pine.LNX.4.64.0803232202500.20728@localhost.localdomain>
Message-ID: <da7526cb0803231955n507015a9m3283a623db7a96ac@mail.gmail.com>

Thank you for your suggestions. When I specify the full path of pw.x, the
MPI with pw.x can run successfully.

Can you give more suggestions to avoid input full path of pw.x to run
mpi&pw.x?

sincerely yours

 Cheng YC


2008/3/24, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>:
>
> On Mon, 24 Mar 2008,  wrote:
>
> YC> Dear all:
>
> dear cheng,
>
> YC>         I've successfully compiled parallel version pwscf 3.2.3 &4.0
> on my
> YC> system (suse10 for IA64). The included tests are passed. But I can't
> run
> YC> pw.x with mpi.
> YC> To clearly show my problem, I describe it as follows:
> YC> first, I test the mpi to check whether it can work. It works!
>
> how did you test it?
>
> YC> second, I test the pwscf. I run pw.x:$pw.x < al.scf.in >al.scf.out&.
> it can
> YC> work.
>
> are you _sure_ you compiled a parallel version?
> most MPI libraries do not allow the parallel executable
> to be run without the MPI environment, ie. via mpirun.
>
>
> YC> third, I test the mpi with pwscf. I run:$ mpirun -np 10 pw.x <
> al.scf.in >
> YC> al.scf. out &. it can't wrok.
>
> YC>         The errors are:Missing: program name   Program pw.x either
> does not
> YC> exist, is not executable, or is an erroneous argument to mpirun.
>
> is pw.x in your regular search path for exectuables?
>
> try: which pw.x
>
> also you can try specifying the full path to pw.x
>
>
> finally, you should not use I/O redirection with parallel
> execution. this is not handled portably across MPI implementations.
> better to use the -in flag. to specify the input filename.
>
> cheers,
>   axel.
>
> YC> Is there any suggestions to solve this problem?
> YC>
> YC> sincerely yours
> YC>
> YC> Cheng YC
> YC>
> YC>
> YC>
>
> --
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>



-- 
Y. C. Cheng
Department of Phyics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
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From njuxuyuehua at gmail.com  Mon Mar 24 04:02:24 2008
From: njuxuyuehua at gmail.com (xu yuehua)
Date: Mon, 24 Mar 2008 11:02:24 +0800
Subject: [Pw_forum] error when run example02 in 3.2.package
Message-ID: <aca2feb20803232002vf6e66d7j88c9be46a95c211f@mail.gmail.com>

hi all here
i am trying to test example,but face the crash ,i did not know what is wrong
.
please help me
thank you a lot

/home/xyh/home2/espresso-3.2.3/examples/example02 : starting

This example shows how to use pw.x and ph.x to calculate phonon
frequencies at Gamma and X for Si and C in the diamond structure and
for fcc-Ni.

  executables directory: /home/xyh/home2/espresso-3.2.3/bin
  pseudo directory:      /home/xyh/home2/espresso-3.2.3/pseudo
  temporary directory:   /home/xyh/home2/temp

  checking that needed directories and files exist... done

  running pw.x as:  /home/xyh/home2/espresso-3.2.3/bin/pw.x
  running ph.x as:  /home/xyh/home2/espresso-3.2.3/bin/ph.x

  cleaning /home/xyh/home2/temp... done
  running the scf calculation...FORTRAN STOP
 done
  running the phonon calculation at Gamma...*** glibc detected *** double
free or corruption (!prev): 0x0000000002df48e0 ***

 i fact ,that is the same problem when i run example1 .



-- 
Xu Yuehua
physics Department of Nanjing university
China
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From njuxuyuehua at gmail.com  Mon Mar 24 04:22:21 2008
From: njuxuyuehua at gmail.com (xu yuehua)
Date: Mon, 24 Mar 2008 11:22:21 +0800
Subject: [Pw_forum] el-ph error in package3.2.3
Message-ID: <aca2feb20803232022p3339de6br330cdbf880f08997@mail.gmail.com>

my el-ph input file
elph
 &inputph
  tr2_ph=1.0d-12,
  prefix='cnt-6-0',
  fildvscf="cnt-6-0dv",
  amass(1)=12.011,
  outdir='/home/xyh/home2/pwscf/tmp/',
  fildyn='cnt-6-0.dynG',
  elph=.true.,
  trans=.true.,
  ldisp=.true.
  nq1=1,nq2=1,nq3=12

in fact ,my material is Q1D ,so my q is along z direct .
and my out file "

-- 

Program PHONON    v.3.2    starts ...
     Today is 24Mar2008 at 11:55:29

     Parallel version (MPI)

     Number of processors in use:       1

     Ultrasoft (Vanderbilt) Pseudopotentials

     Planes per process (thick) : nr3 = 30 npp =  30 ncplane =10000

 Proc/  planes cols    G   planes cols    G    columns  G
 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1     30   7685 142191   30   7685 142191 2217  21975
  0     30   7685 142191   30   7685 142191 2217  21975


     nbndx  =    58  nbnd   =    58  natomwfc =    96  npwx   =   17826
     nelec  =  96.00  nkb   =   192  ngl    =    7459

     negative rho (up, down):  0.900E-02 0.000E+00

     starting from an old run
     Doing now the calculation for q point nr   1


     Calculation of the dynamical matrices for ( 1, 1,12,) uniform grid of
q-points
     (   7q-points):
       N       xq(1)       xq(2)       xq(3)
       1     0.00000     0.00000     0.00000
       2     0.00000     0.00000     0.29606
       3     0.00000     0.00000     0.59213
       4     0.00000     0.00000     0.88819
       5     0.00000     0.00000     1.18426
       6     0.00000     0.00000     1.48032
       7     0.00000     0.00000    -1.77639

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from tipo_sym : error #         1
     symmetry not recognized
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
[0] MPI Abort by user Aborting program !
[0] Aborting program!
p0_3731:  p4_error: : 0

Xu Yuehua
physics Department of Nanjing university
China
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From cao at qtp.ufl.edu  Mon Mar 24 05:02:15 2008
From: cao at qtp.ufl.edu (Chao Cao)
Date: Mon, 24 Mar 2008 00:02:15 -0400
Subject: [Pw_forum] (no subject)
In-Reply-To: <da7526cb0803231955n507015a9m3283a623db7a96ac@mail.gmail.com>
References: <da7526cb0803231917s783950fn2ce7711e6bae714@mail.gmail.com>	<Pine.LNX.4.64.0803232202500.20728@localhost.localdomain>
	<da7526cb0803231955n507015a9m3283a623db7a96ac@mail.gmail.com>
Message-ID: <47E727C7.5060505@qtp.ufl.edu>

Hi,
This is pretty standard unix environment thing. Add the path to your 
PATH environment variable. Please read some unix manual or tutorial if 
you don't know how to do that.


Chao Cao

??? wrote:
> Thank you for your suggestions. When I specify the full path of pw.x, 
> the MPI with pw.x can run successfully.
>  
> Can you give more suggestions to avoid input full path of pw.x to run 
> mpi&pw.x?
>                                                                                           
> sincerely yours
>                                                                                              
>  Cheng YC
>
>  
> 2008/3/24, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu 
> <mailto:akohlmey at cmm.chem.upenn.edu>>:
>
>     On Mon, 24 Mar 2008,  wrote:
>
>     YC> Dear all:
>
>     dear cheng,
>
>     YC>         I've successfully compiled parallel version pwscf
>     3.2.3 &4.0 on my
>     YC> system (suse10 for IA64). The included tests are passed. But I
>     can't run
>     YC> pw.x with mpi.
>     YC> To clearly show my problem, I describe it as follows:
>     YC> first, I test the mpi to check whether it can work. It works!
>
>     how did you test it?
>
>     YC> second, I test the pwscf. I run pw.x:$pw.x < al.scf.in
>     <http://al.scf.in> >al.scf.out&. it can
>     YC> work.
>
>     are you _sure_ you compiled a parallel version?
>     most MPI libraries do not allow the parallel executable
>     to be run without the MPI environment, ie. via mpirun.
>
>
>     YC> third, I test the mpi with pwscf. I run:$ mpirun -np 10 pw.x <
>     al.scf.in <http://al.scf.in> >
>     YC> al.scf. out &. it can't wrok.
>
>     YC>         The errors are:Missing: program name   Program pw.x
>     either does not
>     YC> exist, is not executable, or is an erroneous argument to mpirun.
>
>     is pw.x in your regular search path for exectuables?
>
>     try: which pw.x
>
>     also you can try specifying the full path to pw.x
>
>
>     finally, you should not use I/O redirection with parallel
>     execution. this is not handled portably across MPI implementations.
>     better to use the -in flag. to specify the input filename.
>
>     cheers,
>       axel.
>
>     YC> Is there any suggestions to solve this problem?
>     YC>
>     YC> sincerely yours
>     YC>
>     YC> Cheng YC
>     YC>
>     YC>
>     YC>
>
>     --
>     =======================================================================
>     Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu
>     <mailto:akohlmey at cmm.chem.upenn.edu>   http://www.cmm.upenn.edu
>       Center for Molecular Modeling   --   University of Pennsylvania
>     Department of Chemistry, 231 S.34th Street, Philadelphia, PA
>     19104-6323
>     tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
>     =======================================================================
>     If you make something idiot-proof, the universe creates a better
>     idiot.
>
>
>
>
> -- 
> Y. C. Cheng
> Department of Phyics
> Nanjing University
> Nanjing 210093
> P. R. China
> Tel: 86-25-83592907
> Email: yccheng.nju at gmail.com <mailto:yccheng.nju at gmail.com>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
Chao Cao

Quantum Theory Project and Department of Physics
University of Florida, Gainesville, FL 32611
U.S.A.


From madhura at jncasr.ac.in  Mon Mar 24 04:36:31 2008
From: madhura at jncasr.ac.in (madhura at jncasr.ac.in)
Date: Mon, 24 Mar 2008 09:06:31 +0530 (IST)
Subject: [Pw_forum] error in relaxation
In-Reply-To: <200803221720.10168.giannozz@nest.sns.it>
References: <51201.172.16.1.1.1206088481.squirrel@172.16.1.1>
	<200803221720.10168.giannozz@nest.sns.it>
Message-ID: <58841.172.16.1.1.1206329791.squirrel@172.16.1.1>

Thanks Paolo.
I will use the latest version.
But may I know what was that bug about? Since I have run all other similar
calculations with this version and would like to know why only for single
system ran into this problem.
Also just for one system if I use different version what about the
numerical errors introduced? Can I compare the data without worrying about
that?

Madhura Marathe,
Ph.D. Student,
JNCASR, Bangalore.


> On Friday 21 March 2008 09:34, madhura at jncasr.ac.in wrote:
>
>>  I am using version 3.2 of package to perform surface calculations.
>
> you should as a strict minumum use 3.2.3, that contains many bug fixes
>
>>      lsda relaxation :  a final configuration with zero
>>                         absolute magnetization has been found
>>
>>      the program is checking if it is really the minimum energy
>> structure
>> by performing a new scf iteration without any "electronic" history
>> --
>> And the job stops till the run time limit is over, even when restarted,
>> it
>> gives the same message and nothing happens again till run time gets
>> over.
>> Is it going in some kind of infinite loop or something?
>
> it is a bug that has already been fixed, probably in the cvs version
>
> Paolo
>
> --
> Paolo Giannozzi, Democritos and Udine University
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


From lanhaiping at gmail.com  Mon Mar 24 07:59:17 2008
From: lanhaiping at gmail.com (lan haiping)
Date: Mon, 24 Mar 2008 14:59:17 +0800
Subject: [Pw_forum] error when run example02 in 3.2.package
In-Reply-To: <aca2feb20803232002vf6e66d7j88c9be46a95c211f@mail.gmail.com>
References: <aca2feb20803232002vf6e66d7j88c9be46a95c211f@mail.gmail.com>
Message-ID: <c92002fa0803232359u2e7f3458sb10deab88c807503@mail.gmail.com>

Hi, actually, this is due to your compilor .
this glibc error probably comes from memory leakage ,
you can try with another compilor , such as Intel ifort,
as i guess yours now should be a pgi pack..

On Mon, Mar 24, 2008 at 11:02 AM, xu yuehua <njuxuyuehua at gmail.com> wrote:

> hi all here
> i am trying to test example,but face the crash ,i did not know what is
> wrong .
> please help me
> thank you a lot
>
> /home/xyh/home2/espresso-3.2.3/examples/example02 : starting
>
> This example shows how to use pw.x and ph.x to calculate phonon
> frequencies at Gamma and X for Si and C in the diamond structure and
> for fcc-Ni.
>
>   executables directory: /home/xyh/home2/espresso-3.2.3/bin
>   pseudo directory:      /home/xyh/home2/espresso-3.2.3/pseudo
>   temporary directory:   /home/xyh/home2/temp
>
>   checking that needed directories and files exist... done
>
>   running pw.x as:  /home/xyh/home2/espresso-3.2.3/bin/pw.x
>   running ph.x as:  /home/xyh/home2/espresso-3.2.3/bin/ph.x
>
>   cleaning /home/xyh/home2/temp... done
>   running the scf calculation...FORTRAN STOP
>  done
>   running the phonon calculation at Gamma...*** glibc detected *** double
> free or corruption (!prev): 0x0000000002df48e0 ***
>
>  i fact ,that is the same problem when i run example1 .
>
>
>
> --
> Xu Yuehua
> physics Department of Nanjing university
> China
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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From bnrj.rudra at yahoo.com  Mon Mar 24 10:20:27 2008
From: bnrj.rudra at yahoo.com (Rudra Banerjee)
Date: Mon, 24 Mar 2008 14:50:27 +0530 (IST)
Subject: [Pw_forum] non collinear magnetism
Message-ID: <146586.14822.qm@web94110.mail.in2.yahoo.com>

Dear friends, 
can anyone give me some theoretical detais about non collinear calculation using pwscf?  i have checked example 13 and also a note by Ralph Gebauer but didnt quite understand some points like "penalty functional"; how to set its value.
it will be great help for me if anybody can provide me some reference on that
thnx
 
-- 
Rudra
JRF
A bus station is where a bus stops. A train station is where a train
stops. On my desk I have a work  station. 
http://www.bose.res.in/~rudra         
Please, if possible, don't  send me MS Word or PowerPoint attachments 
Why?See:   http://www.gnu.org/philosophy/no-word-attachments.html            





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From lanhaiping at gmail.com  Mon Mar 24 10:31:43 2008
From: lanhaiping at gmail.com (lan haiping)
Date: Mon, 24 Mar 2008 17:31:43 +0800
Subject: [Pw_forum] non collinear magnetism
In-Reply-To: <146586.14822.qm@web94110.mail.in2.yahoo.com>
References: <146586.14822.qm@web94110.mail.in2.yahoo.com>
Message-ID: <c92002fa0803240231n6c5d4778m8ac9d419408e2a6f@mail.gmail.com>

Hi, as far as i know, you can refer to
R. Gebauer, S. Baroni  Phys. Rev. B 61, 6459 (2000)
and reference herein ..

Good luck

On Mon, Mar 24, 2008 at 5:20 PM, Rudra Banerjee <bnrj.rudra at yahoo.com>
wrote:

> Dear friends,
> can anyone give me some theoretical detais about non collinear calculation
> using pwscf?  i have checked example 13 and also a note by Ralph Gebauer but
> didnt quite understand some points like "penalty functional"; how to set its
> value.
> it will be great help for me if anybody can provide me some reference on
> that
> thnx
>
> --
> Rudra
> JRF
> A bus station is where a bus stops. A train station is where a train
> stops. On my desk I have a work  station.
> http://www.bose.res.in/~rudra
> <http://www.bose.res.in/%7Erudra%20%20%20%20%20%20%20>
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why?See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
> <http://www.gnu.org/philosophy/no-word-attachments.html%20%20%20%20%20%20%20%20%20%20%20>
>
>
> ------------------------------
> 5, 50, 500, 5000 - Store N number of mails in your inbox. Click here.<http://in.rd.yahoo.com/tagline_mail_4/*http://help.yahoo.com/l/in/yahoo/mail/yahoomail/tools/tools-08.html/>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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From bnrj.rudra at yahoo.com  Mon Mar 24 10:33:47 2008
From: bnrj.rudra at yahoo.com (Rudra Banerjee)
Date: Mon, 24 Mar 2008 15:03:47 +0530 (IST)
Subject: [Pw_forum] non collinear magnetism
Message-ID: <741456.99675.qm@web94108.mail.in2.yahoo.com>

one more question.....on the example 13 , to calculate non collinearity, we have either total magnetization or the angle fixed.
what if i want to do a full noncollinear calculation?

 
-- 
Rudra
JRF; SNBNCBS
http://www.bose.res.in/~rudra

A bus station is where a bus stops. A train station is where a train
stops. On my desk I have a work  station. 

Please, if possible, don't  send me MS Word or PowerPoint attachments 
Why?See:   http://www.gnu.org/philosophy/no-word-attachments.html


----- Original Message ----
From: Rudra Banerjee <bnrj.rudra at yahoo.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Monday, 24 March, 2008 2:50:27 PM
Subject: non collinear magnetism

Dear friends, 
can anyone give me some theoretical detais about non collinear calculation using pwscf?  i have checked example 13 and also a note by Ralph Gebauer but didnt quite understand some points like "penalty functional"; how to set its value.
it will be great help for me if anybody can provide me some reference on that
thnx
 
-- 
Rudra
JRF
A bus station is where a bus stops. A train station is where a train
stops. On my desk I have a work  station.. 
http://www.bose.res.in/~rudra         
Please, if possible, don't  send me MS Word or PowerPoint attachments 
Why?See:   http://www.gnu.org/philosophy/no-word-attachments.html            




       5, 50, 500, 5000 - Store N number of mails in your inbox. Click here.





      Get the freedom to save as many mails as you wish. To know how, go to http://help.yahoo.com/l/in/yahoo/mail/yahoomail/tools/tools-08.html
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From njuxuyuehua at gmail.com  Mon Mar 24 10:56:50 2008
From: njuxuyuehua at gmail.com (xu yuehua)
Date: Mon, 24 Mar 2008 17:56:50 +0800
Subject: [Pw_forum] error when run example02 in 3.2.package
In-Reply-To: <c92002fa0803232359u2e7f3458sb10deab88c807503@mail.gmail.com>
References: <aca2feb20803232002vf6e66d7j88c9be46a95c211f@mail.gmail.com>
	<c92002fa0803232359u2e7f3458sb10deab88c807503@mail.gmail.com>
Message-ID: <aca2feb20803240256u2cde12e0m76f512a95944ac24@mail.gmail.com>

in  fact ,a few days ago ,i submit the problem in the pwscf forum,
you can seach it .
"Presently, configure looks first for a fortran compiler,
then for a mpif90 script. Configure assumes that the latter
uses the former. If not, the fortran flags chosen for the mpif90
scripts will not be the correct ones. In your case you have
ifort as (serial) compiler but your mpif90 script uses pgi"

i am now puzzled that my mpi is complied with pgi, so  ,i choose f90=pgi
how to deal with problem.anyone could help me

2008/3/24, lan haiping <lanhaiping at gmail.com>:
>
> Hi, actually, this is due to your compilor .
> this glibc error probably comes from memory leakage ,
> you can try with another compilor , such as Intel ifort,
> as i guess yours now should be a pgi pack..
>
>  On Mon, Mar 24, 2008 at 11:02 AM, xu yuehua <njuxuyuehua at gmail.com>
> wrote:
>
> >  hi all here
> > i am trying to test example,but face the crash ,i did not know what is
> > wrong .
> > please help me
> > thank you a lot
> >
> > /home/xyh/home2/espresso-3.2.3/examples/example02 : starting
> >
> > This example shows how to use pw.x and ph.x to calculate phonon
> > frequencies at Gamma and X for Si and C in the diamond structure and
> > for fcc-Ni.
> >
> >   executables directory: /home/xyh/home2/espresso-3.2.3/bin
> >   pseudo directory:      /home/xyh/home2/espresso-3.2.3/pseudo
> >   temporary directory:   /home/xyh/home2/temp
> >
> >   checking that needed directories and files exist... done
> >
> >   running pw.x as:  /home/xyh/home2/espresso-3.2.3/bin/pw.x
> >   running ph.x as:  /home/xyh/home2/espresso-3.2.3/bin/ph.x
> >
> >   cleaning /home/xyh/home2/temp... done
> >   running the scf calculation...FORTRAN STOP
> >  done
> >   running the phonon calculation at Gamma...*** glibc detected ***
> > double free or corruption (!prev): 0x0000000002df48e0 ***
> >
> >  i fact ,that is the same problem when i run example1 .
> >
> >
> >
> > --
> > Xu Yuehua
> > physics Department of Nanjing university
> > China
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
> --
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping at gmail.com, hplan at pku.edu.cn
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Xu Yuehua
physics Department of Nanjing university
China
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From akohlmey at cmm.chem.upenn.edu  Mon Mar 24 13:14:35 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Mon, 24 Mar 2008 08:14:35 -0400 (EDT)
Subject: [Pw_forum] error when run example02 in 3.2.package
In-Reply-To: <aca2feb20803240256u2cde12e0m76f512a95944ac24@mail.gmail.com>
References: <aca2feb20803232002vf6e66d7j88c9be46a95c211f@mail.gmail.com>
	<c92002fa0803232359u2e7f3458sb10deab88c807503@mail.gmail.com>
	<aca2feb20803240256u2cde12e0m76f512a95944ac24@mail.gmail.com>
Message-ID: <Pine.LNX.4.64.0803240806440.20728@localhost.localdomain>

On Mon, 24 Mar 2008, xu yuehua wrote:

XY> in  fact ,a few days ago ,i submit the problem in the pwscf forum,
XY> you can seach it .
XY> "Presently, configure looks first for a fortran compiler,
XY> then for a mpif90 script. Configure assumes that the latter
XY> uses the former. If not, the fortran flags chosen for the mpif90
XY> scripts will not be the correct ones. In your case you have
XY> ifort as (serial) compiler but your mpif90 script uses pgi"
XY> 
XY> i am now puzzled that my mpi is complied with pgi, so  ,i choose f90=pgi
XY> how to deal with problem.anyone could help me

you have a problem/bug in either your compiler (PGI compilers are
not exactly known to be bug free) or your MPI implementation.

the bug can be a simple one (some programmers used to prefer
calling free(3) on pointers redundantly to avoid memory leaks)
or a complicated one (your compiler has miscompiled either 
MPI or QE). it is hard to tell which has happened.

for the first kind , there is a workaround by setting the environment
variable MALLOC_CHECK_ to 1, but the ultimate solution is to
replace compiler and MPI library with a combination that works
correctly on your machine. please contact your system administrator
and demonstrate the failure.

cheers,
     axel.


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From baroni at sissa.it  Mon Mar 24 16:50:33 2008
From: baroni at sissa.it (Stefano Baroni)
Date: Mon, 24 Mar 2008 16:50:33 +0100
Subject: [Pw_forum] program modification  of virtual.f90
In-Reply-To: <OFB8D6117E.C6DF7BA2-ON49257413.00223636-49257413.002B69E8@mta.fujifilm.co.jp>
References: <OFB8D6117E.C6DF7BA2-ON49257413.00223636-49257413.002B69E8@mta.fujifilm.co.jp>
Message-ID: <AF4B81D7-5197-4D1A-8F87-B338CBD343DD@sissa.it>

Dear Yukihiro: many thanks for your interest i PWscf and Quenatum  
ESPRESSO. Some of the people that may address your query are likely  
not available during the next few days. I wish your question will be  
answered soon. Cheers - SB

On Mar 21, 2008, at 8:54 AM, yukihiro_okuno at fujifilm.co.jp wrote:

>
> Dear PW users and developer.
>
> I now want to use virtual crystal approximation for USPP.
>
> The virtual.f90 is not implemented still on the case
>
> that riiners is different (  where riiner is the length of pseudized
> argumentation function  and
>
> if r < rinner Q function is given like   Q_{n,m}(r) = r^{L} * (C1 +  
> C2r^{2}
> + C3r^{4} + .... ),
>
> The virtual.x output error  message like
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%%%%%%%
>     from Virtual : error #         1
>     different rinner are not implemented (yet)
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%%%%%%%
>
>
> So I want to modify the virtual.f90  in order to use  for the case  
> that
> ultra soft pseudo potentials
>
> have different rinner.
>
> If atom A and B had different different riiner r_A, r_B respectively (
> which lengths specify the pusedized lengths of
>
> charge argumentation function Q_{n,m}(r),  if r < riiner,  Q is  
> expressed
> like  polynomial;  Q_{n,m}(r) = r^{L} * (C1 + C2r^{2} + C3r^{4} + ....
>
> and r > riiner Q{n,m}(r) = qfun(r)   where qfun is defined in the  
> UPF file
> format.)
>
>
> ( we follow the paper PRB vol47  10142)
>
> The modification of virtual.f90  when A atom and B atom is mixed by  
> the
> ratio  A:B= x:1-x ,  I planed  the modification like ,
>
> 1)    We set new riiner = min(r_{A}.r_{B})    for each angular  
> momentum L
> for the virtual atom.
>
> 2)   then  we make virtual potential like
>
>    r < min(r_{A}. r_{B}) = r_{A}  = r_inner     ( we set r_{A} <  
> r_{B} )
>
>    upf_qfcoef(n,m) = x * qfcoef_{A}      (where  n, m is for A atom  
> index
> and qfcoef is A atom pseudized polynomial  coefficient C1,C2....)
>
>   upf_qfcoef(n,m)  = (1-x) * qfcoef_{B} (where  n,m is for B atom  
> index
> and qfcoef is B atom pseudized  polynomial coefficient )
>
>    r_{A} < r < r_{B}
>
>   qfun(n,m)[r}  = x * r^{L} * (C1_{A} + C2_{A} * r^{2} + C3_{A} *  
> r^{4} +
> ...)
>
>   qfun(n,m)[r] = (1-x) * qfun_{B}    ( where qfun is the argumentation
> function for r > riiner which are specified in UPF file ).
>
>    r_{B} < r
>
>    qfun(n,m)[r}  = x * qfun_{A}
>
>   qfun(n,m)[r] = (1-x) * qfun_{B}
>
>
> Is it right the above mentioned plan I wrote in order to modify the
> virtual.f90 ?
>
>
> Sincerely,
>
>
> Yukihiro Okuno.
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



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From giannozz at nest.sns.it  Mon Mar 24 19:02:00 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 24 Mar 2008 19:02:00 +0100
Subject: [Pw_forum] error in relaxation
In-Reply-To: <58841.172.16.1.1.1206329791.squirrel@172.16.1.1>
References: <51201.172.16.1.1.1206088481.squirrel@172.16.1.1>
	<200803221720.10168.giannozz@nest.sns.it>
	<58841.172.16.1.1.1206329791.squirrel@172.16.1.1>
Message-ID: <200803241902.00427.giannozz@nest.sns.it>

On Monday 24 March 2008 04:36, madhura at jncasr.ac.in wrote:

> But may I know what was that bug about?

I think it is this one:
http://www.democritos.it:8888/O-sesame/chngview?cn=5643  
http://www.democritos.it:8888/O-sesame/chngview?cn=5649
but I am not sure.

> Also just for one system if I use different version what about the
> numerical errors introduced? Can I compare the data without worrying about
> that/

numerical differences between different versions should not be
significant

Paolo
-- 
Paolo Giannozzi, Democritos and Udine University 

From amigliore at cmm.upenn.edu  Mon Mar 24 21:38:08 2008
From: amigliore at cmm.upenn.edu (Agostino Migliore)
Date: Mon, 24 Mar 2008 16:38:08 -0400 (EDT)
Subject: [Pw_forum] SIC in quantum-espresso
Message-ID: <3406.130.91.67.155.1206391088.squirrel@cmm.upenn.edu>

Hello

I would like to use a self-interaction correction (SIC) in
quantum-espresso. For a molecular system with one unpaired electron, there
should be the possibility to use the SIC proposed by Mauri et al (in CP
and with norm-conserving pseudopotentials), but I did not find (in any
part of the documentation) how to write the instruction for SIC in the
input file. In particular, I did not find it in the releases 3.2, 3.2.3
and cvs2. Perhaps is this feature no more present? I would appreciate any
hint on the above.
Thanks.

Best regards,
Agostino Migliore

From cao at qtp.ufl.edu  Tue Mar 25 02:23:59 2008
From: cao at qtp.ufl.edu (Chao Cao)
Date: Mon, 24 Mar 2008 21:23:59 -0400
Subject: [Pw_forum] CaCuO2 and LDA+U
In-Reply-To: <47E54555.9030301@qtp.ufl.edu>
References: <47E54555.9030301@qtp.ufl.edu>
Message-ID: <47E8542F.9040800@qtp.ufl.edu>

So, no one has any idea?


Chao Cao wrote:
> Dear PWSCF users and developers:
>
> I have been trying to use PWSCF's implementation of LDA+U to calculate 
> the electronic structure of CaCuO2 lately. In VASP, once I turn on U, it 
> gives AFM ground state and reasonable gap separation at E_F. However, 
> the procedure seems to be much harder for PWSCF. While it gets AFM gs 
> correctly, I can never get a band gap. I searched the forum, and I 
> realized that the initial occupation number might be important, but the 
> several combinations I tried seem to give me the same result. So, is 
> there any hint or suggestions, especially how to choose initial 
> occupation numbers? Thanks in advance.
>
>
> Best,
>
> Chao Cao
>
>
> And, here's my input file:
>
> &control
>   calculation = 'scf'
>   restart_mode = 'from_scratch'
>   prefix = 'CaCuO2'
>   disk_io = 'low'
>   outdir = './'
> /
> &system
>   ibrav = 0, celldm(1) = 1.88972688, ntyp = 4, nat = 16
>   nbnd=80, ecutwfc = 32, ecutrho = 400
>   nspin = 2, starting_magnetization(2)=0.5, starting_magnetization(3)=-0.5
>   lda_plus_u = .true., Hubbard_U(2) = 6.5, Hubbard_U(3) = 6.5
>   occupations = 'smearing', smearing = 'mp', degauss = 0.007
> /
> &electrons
>   mixing_beta = 0.2
>   conv_thr = 1.0d-9
> /
> ATOMIC_SPECIES
> Ca   1.0  Ca.pbe-nsp-van.UPF
> Cuu  1.0  Cu.pbe-n-van.UPF
> Cud  1.0  Cu.pbe-n-van.UPF
> O    1.0   O.pbe-van.UPF
> ATOMIC_POSITIONS crystal
> Ca   0.25  0.75  0.25
> Ca   0.75  0.25  0.25
> Ca   0.25  0.75  0.75
> Ca   0.75  0.25  0.75
> Cuu  0.25  0.25  0.00
> Cuu  0.75  0.75  0.50
> Cud  0.75  0.75  0.00
> Cud  0.25  0.25  0.50
> O    0.00  0.00  0.00
> O    0.50  0.00  0.00
> O    0.00  0.50  0.00
> O    0.50  0.50  0.00
> O    0.00  0.00  0.50
> O    0.50  0.00  0.50
> O    0.00  0.50  0.50
> O    0.50  0.50  0.50
> K_POINTS automatic
>   8,8,4,1,1,1
> CELL_PARAMETERS cubic
>    3.878393250   3.878393249   0.000000000
>   -3.878393249   3.878393250   0.000000000
>    0.000000000   0.000000000   6.409031058
>
>
>
>
>   


-- 
Chao Cao

Quantum Theory Project and Department of Physics
University of Florida, Gainesville, FL 32611
U.S.A.


From akohlmey at cmm.chem.upenn.edu  Tue Mar 25 02:15:40 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Mon, 24 Mar 2008 21:15:40 -0400 (EDT)
Subject: [Pw_forum] CaCuO2 and LDA+U
In-Reply-To: <47E8542F.9040800@qtp.ufl.edu>
References: <47E54555.9030301@qtp.ufl.edu> <47E8542F.9040800@qtp.ufl.edu>
Message-ID: <Pine.LNX.4.64.0803242113520.20728@localhost.localdomain>

On Mon, 24 Mar 2008, Chao Cao wrote:

CC> So, no one has any idea?

i'd expect that most people, who would feel qualified
to answer, are currently in easter holidays.

there are countries where those are taken much more
seriously than the US (and include easter monday)...

axel.

CC> 
CC> 
CC> Chao Cao wrote:
CC> > Dear PWSCF users and developers:
CC> >
CC> > I have been trying to use PWSCF's implementation of LDA+U to calculate 
CC> > the electronic structure of CaCuO2 lately. In VASP, once I turn on U, it 
CC> > gives AFM ground state and reasonable gap separation at E_F. However, 
CC> > the procedure seems to be much harder for PWSCF. While it gets AFM gs 
CC> > correctly, I can never get a band gap. I searched the forum, and I 
CC> > realized that the initial occupation number might be important, but the 
CC> > several combinations I tried seem to give me the same result. So, is 
CC> > there any hint or suggestions, especially how to choose initial 
CC> > occupation numbers? Thanks in advance.
CC> >
CC> >
CC> > Best,
CC> >
CC> > Chao Cao
CC> >
CC> >
CC> > And, here's my input file:
CC> >
CC> > &control
CC> >   calculation = 'scf'
CC> >   restart_mode = 'from_scratch'
CC> >   prefix = 'CaCuO2'
CC> >   disk_io = 'low'
CC> >   outdir = './'
CC> > /
CC> > &system
CC> >   ibrav = 0, celldm(1) = 1.88972688, ntyp = 4, nat = 16
CC> >   nbnd=80, ecutwfc = 32, ecutrho = 400
CC> >   nspin = 2, starting_magnetization(2)=0.5, starting_magnetization(3)=-0.5
CC> >   lda_plus_u = .true., Hubbard_U(2) = 6.5, Hubbard_U(3) = 6.5
CC> >   occupations = 'smearing', smearing = 'mp', degauss = 0.007
CC> > /
CC> > &electrons
CC> >   mixing_beta = 0.2
CC> >   conv_thr = 1.0d-9
CC> > /
CC> > ATOMIC_SPECIES
CC> > Ca   1.0  Ca.pbe-nsp-van.UPF
CC> > Cuu  1.0  Cu.pbe-n-van.UPF
CC> > Cud  1.0  Cu.pbe-n-van.UPF
CC> > O    1.0   O.pbe-van.UPF
CC> > ATOMIC_POSITIONS crystal
CC> > Ca   0.25  0.75  0.25
CC> > Ca   0.75  0.25  0.25
CC> > Ca   0.25  0.75  0.75
CC> > Ca   0.75  0.25  0.75
CC> > Cuu  0.25  0.25  0.00
CC> > Cuu  0.75  0.75  0.50
CC> > Cud  0.75  0.75  0.00
CC> > Cud  0.25  0.25  0.50
CC> > O    0.00  0.00  0.00
CC> > O    0.50  0.00  0.00
CC> > O    0.00  0.50  0.00
CC> > O    0.50  0.50  0.00
CC> > O    0.00  0.00  0.50
CC> > O    0.50  0.00  0.50
CC> > O    0.00  0.50  0.50
CC> > O    0.50  0.50  0.50
CC> > K_POINTS automatic
CC> >   8,8,4,1,1,1
CC> > CELL_PARAMETERS cubic
CC> >    3.878393250   3.878393249   0.000000000
CC> >   -3.878393249   3.878393250   0.000000000
CC> >    0.000000000   0.000000000   6.409031058
CC> >
CC> >
CC> >
CC> >
CC> >   
CC> 
CC> 
CC> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From hqzhou at nju.edu.cn  Tue Mar 25 05:59:39 2008
From: hqzhou at nju.edu.cn (Huiqun Zhou)
Date: Tue, 25 Mar 2008 12:59:39 +0800
Subject: [Pw_forum] error when run example02 in 3.2.package
References: <aca2feb20803232002vf6e66d7j88c9be46a95c211f@mail.gmail.com><c92002fa0803232359u2e7f3458sb10deab88c807503@mail.gmail.com>
	<aca2feb20803240256u2cde12e0m76f512a95944ac24@mail.gmail.com>
Message-ID: <016c01c88e35$083549a0$1d00a8c0@solarflare>

Yuehua,

Send a private mail to me, and let me know what kind of machine you're
using (hope it isn't our newly bought big iron, SGI Altix 4700, I haven't 
succeeded in compiling qe on it yet). I can help you to set an environment 
for you  as long as your machine is on our campus network and give me 
administrator's privilege temporarily.


Huiqun Zhou
@Nanjing University

  ----- Original Message ----- 
  From: xu yuehua 
  To: PWSCF Forum 
  Sent: Monday, March 24, 2008 5:56 PM
  Subject: Re: [Pw_forum] error when run example02 in 3.2.package


  in  fact ,a few days ago ,i submit the problem in the pwscf forum,
  you can seach it .
  "Presently, configure looks first for a fortran compiler,
  then for a mpif90 script. Configure assumes that the latter
  uses the former. If not, the fortran flags chosen for the mpif90
  scripts will not be the correct ones. In your case you have
  ifort as (serial) compiler but your mpif90 script uses pgi"

  i am now puzzled that my mpi is complied with pgi, so  ,i choose f90=pgi
  how to deal with problem.anyone could help me 


  2008/3/24, lan haiping <lanhaiping at gmail.com>:
    Hi, actually, this is due to your compilor .
    this glibc error probably comes from memory leakage ,
    you can try with another compilor , such as Intel ifort,
    as i guess yours now should be a pgi pack..


    On Mon, Mar 24, 2008 at 11:02 AM, xu yuehua <njuxuyuehua at gmail.com> wrote:

      hi all here 
      i am trying to test example,but face the crash ,i did not know what is wrong .
      please help me 
      thank you a lot

      /home/xyh/home2/espresso-3.2.3/examples/example02 : starting

      This example shows how to use pw.x and ph.x to calculate phonon
      frequencies at Gamma and X for Si and C in the diamond structure and
      for fcc-Ni.

        executables directory: /home/xyh/home2/espresso-3.2.3/bin
        pseudo directory:      /home/xyh/home2/espresso-3.2.3/pseudo
        temporary directory:   /home/xyh/home2/temp

        checking that needed directories and files exist... done

        running pw.x as:  /home/xyh/home2/espresso-3.2.3/bin/pw.x
        running ph.x as:  /home/xyh/home2/espresso-3.2.3/bin/ph.x

        cleaning /home/xyh/home2/temp... done
        running the scf calculation...FORTRAN STOP
       done
        running the phonon calculation at Gamma...*** glibc detected *** double free or corruption (!prev): 0x0000000002df48e0 ***



       i fact ,that is the same problem when i run example1 .



      -- 
      Xu Yuehua
      physics Department of Nanjing university
      China 


      _______________________________________________
      Pw_forum mailing list
      Pw_forum at pwscf.org
      http://www.democritos.it/mailman/listinfo/pw_forum





    -- 
    Hai-Ping Lan 
    Department of Electronics ,
    Peking University , Bejing, 100871
    lanhaiping at gmail.com, hplan at pku.edu.cn 
    _______________________________________________
    Pw_forum mailing list
    Pw_forum at pwscf.org
    http://www.democritos.it/mailman/listinfo/pw_forum





  -- 
  Xu Yuehua
  physics Department of Nanjing university
  China 


------------------------------------------------------------------------------


  _______________________________________________
  Pw_forum mailing list
  Pw_forum at pwscf.org
  http://www.democritos.it/mailman/listinfo/pw_forum
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From dalcorso at sissa.it  Tue Mar 25 09:38:20 2008
From: dalcorso at sissa.it (Dal Corso Andrea)
Date: Tue, 25 Mar 2008 09:38:20 +0100
Subject: [Pw_forum] el-ph error in package3.2.3
In-Reply-To: <aca2feb20803232022p3339de6br330cdbf880f08997@mail.gmail.com>
References: <aca2feb20803232022p3339de6br330cdbf880f08997@mail.gmail.com>
Message-ID: <1206434300.3533.13.camel@dhpc-5-57.sissa.it>

Quick fix: if you do not need symmetry analysis of the modes you can
disable it by setting search_sym=.false. in PH/phq_setup.f90. 
However it is possible that you have found a bug in the code. So please
provide the input of pw.x. 

Best Regards,

Andrea





On Mon, 2008-03-24 at 11:22 +0800, xu yuehua wrote:
> my el-ph input file
> elph 
>  &inputph
>   tr2_ph=1.0d-12,
>   prefix='cnt-6-0',
>   fildvscf="cnt-6-0dv",
>   amass(1)=12.011,
>   outdir='/home/xyh/home2/pwscf/tmp/',
>   fildyn='cnt-6-0.dynG',
>   elph=.true.,
>   trans=.true.,
>   ldisp=.true.
>   nq1=1,nq2=1,nq3=12
> 
> in fact ,my material is Q1D ,so my q is along z direct .
> and my out file "
> 
> -- 
> 
> Program PHONON    v.3.2    starts ...
>      Today is 24Mar2008 at 11:55:29
> 
>      Parallel version (MPI)
> 
>      Number of processors in use:       1
> 
>      Ultrasoft (Vanderbilt) Pseudopotentials
> 
>      Planes per process (thick) : nr3 = 30 npp =  30 ncplane =10000
> 
>  Proc/  planes cols    G   planes cols    G    columns  G
>  Pool       (dense grid)      (smooth grid)   (wavefct grid)
>   1     30   7685 142191   30   7685 142191 2217  21975
>   0     30   7685 142191   30   7685 142191 2217  21975
> 
> 
>      nbndx  =    58  nbnd   =    58  natomwfc =    96  npwx   =
> 17826
>      nelec  =  96.00  nkb   =   192  ngl    =    7459
> 
>      negative rho (up, down):  0.900E-02 0.000E+00
> 
>      starting from an old run
>      Doing now the calculation for q point nr   1
> 
> 
>      Calculation of the dynamical matrices for ( 1, 1,12,) uniform
> grid of q-points
>      (   7q-points):
>        N       xq(1)       xq(2)       xq(3)
>        1     0.00000     0.00000     0.00000
>        2     0.00000     0.00000     0.29606
>        3     0.00000     0.00000     0.59213
>        4     0.00000     0.00000     0.88819
>        5     0.00000     0.00000     1.18426
>        6     0.00000     0.00000     1.48032
>        7     0.00000     0.00000    -1.77639
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
>      from tipo_sym : error #         1
>      symmetry not recognized
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
> 
>      stopping ...
> [0] MPI Abort by user Aborting program !
> [0] Aborting program!
> p0_3731:  p4_error: : 0
> 
> 
> 
> Xu Yuehua
> physics Department of Nanjing university
> China 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it



From njuxuyuehua at gmail.com  Tue Mar 25 10:00:13 2008
From: njuxuyuehua at gmail.com (xu yuehua)
Date: Tue, 25 Mar 2008 17:00:13 +0800
Subject: [Pw_forum] el-ph error in package3.2.3
In-Reply-To: <1206434300.3533.13.camel@dhpc-5-57.sissa.it>
References: <aca2feb20803232022p3339de6br330cdbf880f08997@mail.gmail.com>
	<1206434300.3533.13.camel@dhpc-5-57.sissa.it>
Message-ID: <aca2feb20803250200g384577c4t776cd1c72f2e0b16@mail.gmail.com>

thank you
at first ,i searched the forum ,i thougt maybe my nq3 is not suitable, so i
reset it 1 or 2,but the problem is still exists
i put the pw.x input
scf -dense k
&CONTROL
calculation  = "scf",
restart_mode='restart'
  prefix       = "cnt-6-0",
  pseudo_dir   = "/home/xyh/intel_espresso-3.2/pseudo",
  outdir       = "/home/xyh/home2/pwscf/tmp/",
/
&SYSTEM
  ibrav     = 6,
  a=15,b=15,c=4.2220489108343720,cosab=0.0,cosac=0.0,cosbc=0.0,
  nat       = 24,
  ntyp      = 1,
  ecutwfc   =30 ,
  occupations='smearing',
  smearing='methfessel-paxton',
  degauss=0.05,
  la2F=.true.
 /
&ELECTRONS
  conv_thr    = 1.D-8,
  mixing_beta = 0.7D0,
/
ATOMIC_SPECIES
C 12.011 C.pbe-van_bm.UPF
ATOMIC_POSITIONS {crystal}
C 0.1598076109747137  0.0000733581295555  0.9988311246545628
C 0.1383637216981623  0.0799700788320645  0.1678380030877579
C 0.0798426995334280  0.1384369141302244  0.9988286407140949
C 0.9999265584704412  0.1598077965747077  0.1678355209454405
C 0.9200298333679388  0.1383638955981607  0.9988286537122391
C 0.8615630066697761  0.0798428587334269  0.1678380303859084
C 0.8401921333252918  0.9999267161704418  0.9988311394545569
C 0.8616360358018371  0.9200299972679364  0.1678380140877553
C 0.9201570608665733  0.8615631689697807  0.9988286353140909
C 0.0000731983295529  0.8401922996252896  0.1678354891454415
C 0.0799699142320615  0.8616361968018397  0.9988286107122391
......
.......
.......
K_POINTS {automatic}
1 1 16 0 0 0
--------------------------------------------------------------------
--------------------------------------------------------------------
scf -small -k input
&CONTROL
calculation  = "scf",
restart_mode='restart'
  prefix       = "cnt-6-0",
  pseudo_dir   = "/home/xyh/intel_espresso-3.2/pseudo",
  outdir       = "/home/xyh/home2/pwscf/tmp/",
/
&SYSTEM
  ibrav     = 6,
  a=15,b=15,c=4.2220489108343720,cosab=0.0,cosac=0.0,cosbc=0.0,
  nat       = 24,
  ntyp      = 1,
  ecutwfc   =30 ,
  occupations='smearing',
  smearing='methfessel-paxton',
  degauss=0.05,
/
&ELECTRONS
  conv_thr    = 1.D-8,
  mixing_beta = 0.7D0,
/
ATOMIC_SPECIES
C 12.011 C.pbe-van_bm.UPF
ATOMIC_POSITIONS {crystal}
C 0.1598076109747137  0.0000733581295555  0.9988311246545628
C 0.1383637216981623  0.0799700788320645  0.1678380030877579
C 0.0798426995334280  0.1384369141302244  0.9988286407140949
C 0.9999265584704412  0.1598077965747077  0.1678355209454405
C 0.9200298333679388  0.1383638955981607  0.9988286537122391
C 0.8615630066697761  0.0798428587334269  0.1678380303859084
C 0.8401921333252918  0.9999267161704418  0.9988311394545569
C 0.8616360358018371  0.9200299972679364  0.1678380140877553
C 0.9201570608665733  0.8615631689697807  0.9988286353140909
C 0.0000731983295529  0.8401922996252896  0.1678354891454415
C 0.0799699142320615  0.8616361968018397  0.9988286107122391
C 0.1384367405302243  0.9201572206665688  0.1678379970859110
.......
.......
.....
K_POINTS {automatic}
1 1 8  0 0 0
-------------------------------------------------------------------------------------------------------------
-----------------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------------------------
2008/3/25, Dal Corso Andrea <dalcorso at sissa.it>:
>
> Quick fix: if you do not need symmetry analysis of the modes you can
> disable it by setting search_sym=.false. in PH/phq_setup.f90.
> However it is possible that you have found a bug in the code. So please
> provide the input of pw.x.
>
> Best Regards,
>
> Andrea
>
>
>
>
>
>
> On Mon, 2008-03-24 at 11:22 +0800, xu yuehua wrote:
> > my el-ph input file
> > elph
> >  &inputph
> >   tr2_ph=1.0d-12,
> >   prefix='cnt-6-0',
> >   fildvscf="cnt-6-0dv",
> >   amass(1)=12.011,
> >   outdir='/home/xyh/home2/pwscf/tmp/',
> >   fildyn='cnt-6-0.dynG',
> >   elph=.true.,
> >   trans=.true.,
> >   ldisp=.true.
> >   nq1=1,nq2=1,nq3=12
> >
> > in fact ,my material is Q1D ,so my q is along z direct .
> > and my out file "
> >
> > --
> >
> > Program PHONON    v.3.2    starts ...
> >      Today is 24Mar2008 at 11:55:29
> >
> >      Parallel version (MPI)
> >
> >      Number of processors in use:       1
> >
> >      Ultrasoft (Vanderbilt) Pseudopotentials
> >
> >      Planes per process (thick) : nr3 = 30 npp =  30 ncplane =10000
> >
> >  Proc/  planes cols    G   planes cols    G    columns  G
> >  Pool       (dense grid)      (smooth grid)   (wavefct grid)
> >   1     30   7685 142191   30   7685 142191 2217  21975
> >   0     30   7685 142191   30   7685 142191 2217  21975
> >
> >
> >      nbndx  =    58  nbnd   =    58  natomwfc =    96  npwx   =
> > 17826
> >      nelec  =  96.00  nkb   =   192  ngl    =    7459
> >
> >      negative rho (up, down):  0.900E-02 0.000E+00
> >
> >      starting from an old run
> >      Doing now the calculation for q point nr   1
> >
> >
> >      Calculation of the dynamical matrices for ( 1, 1,12,) uniform
> > grid of q-points
> >      (   7q-points):
> >        N       xq(1)       xq(2)       xq(3)
> >        1     0.00000     0.00000     0.00000
> >        2     0.00000     0.00000     0.29606
> >        3     0.00000     0.00000     0.59213
> >        4     0.00000     0.00000     0.88819
> >        5     0.00000     0.00000     1.18426
> >        6     0.00000     0.00000     1.48032
> >        7     0.00000     0.00000    -1.77639
> >
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%%%
> >      from tipo_sym : error #         1
> >      symmetry not recognized
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%%%
> >
> >      stopping ...
> > [0] MPI Abort by user Aborting program !
> > [0] Aborting program!
> > p0_3731:  p4_error: : 0
> >
> >
> >
> > Xu Yuehua
> > physics Department of Nanjing university
> > China
>
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
> 34014 Trieste (Italy)               e-mail: dalcorso at sissa.it
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Xu Yuehua
physics Department of Nanjing university
China
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From dalcorso at sissa.it  Tue Mar 25 14:25:41 2008
From: dalcorso at sissa.it (Dal Corso Andrea)
Date: Tue, 25 Mar 2008 14:25:41 +0100
Subject: [Pw_forum] el-ph error in package3.2.3
In-Reply-To: <aca2feb20803250200g384577c4t776cd1c72f2e0b16@mail.gmail.com>
References: <aca2feb20803232022p3339de6br330cdbf880f08997@mail.gmail.com>
	<1206434300.3533.13.camel@dhpc-5-57.sissa.it>
	<aca2feb20803250200g384577c4t776cd1c72f2e0b16@mail.gmail.com>
Message-ID: <1206451541.3533.34.camel@dhpc-5-57.sissa.it>

Dear Yuehua,

The bug on C_4h has been already found by several other people and has
been corrected in the cvs 4.0 version. Unfortunately it is still there
in the 3.2.3 version. 
The fix is the following:

In PW/divide_class.f90:

Line 366 should be:

      IF (angle_rot(smat(1,1,elem(1,iclass)))-90.d0<eps) THEN

Line 378 should be:

     IF (angle_rot_s(smat(1,1,elem(1,iclass)))-90.d0<eps) THEN


In the distributed 3.2.3 version there is a misplaced parenthesis in
these two lines.

Best Regards,

Andrea





On Tue, 2008-03-25 at 17:00 +0800, xu yuehua wrote:
> thank you 
> at first ,i searched the forum ,i thougt maybe my nq3 is not suitable,
> so i reset it 1 or 2,but the problem is still exists
> i put the pw.x input 
> scf -dense k 
> &CONTROL
> calculation  = "scf",
> restart_mode='restart'
>   prefix       = "cnt-6-0",
>   pseudo_dir   = "/home/xyh/intel_espresso-3.2/pseudo",
>   outdir       = "/home/xyh/home2/pwscf/tmp/",
> /
> &SYSTEM
>   ibrav     = 6,
>   a=15,b=15,c=4.2220489108343720,cosab=0.0,cosac=0.0,cosbc=0.0,
>   nat       = 24,
>   ntyp      = 1,
>   ecutwfc   =30 ,
>   occupations='smearing',
>   smearing='methfessel-paxton',
>   degauss=0.05,
>   la2F=.true.
>  /
> &ELECTRONS
>   conv_thr    = 1.D-8,
>   mixing_beta = 0.7D0,
> /
> ATOMIC_SPECIES
> C 12.011 C.pbe-van_bm.UPF
> ATOMIC_POSITIONS {crystal}
> C 0.1598076109747137  0.0000733581295555  0.9988311246545628
> C 0.1383637216981623  0.0799700788320645  0.1678380030877579
> C 0.0798426995334280  0.1384369141302244  0.9988286407140949
> C 0.9999265584704412  0.1598077965747077  0.1678355209454405
> C 0.9200298333679388  0.1383638955981607  0.9988286537122391
> C 0.8615630066697761  0.0798428587334269  0.1678380303859084
> C 0.8401921333252918  0.9999267161704418  0.9988311394545569
> C 0.8616360358018371  0.9200299972679364  0.1678380140877553
> C 0.9201570608665733  0.8615631689697807  0.9988286353140909
> C 0.0000731983295529  0.8401922996252896  0.1678354891454415
> C 0.0799699142320615  0.8616361968018397  0.9988286107122391
> ......
> .......
> .......
> K_POINTS {automatic}
> 1 1 16 0 0 0
> --------------------------------------------------------------------
> --------------------------------------------------------------------
> scf -small -k input 
> &CONTROL
> calculation  = "scf",
> restart_mode='restart'
>   prefix       = "cnt-6-0",
>   pseudo_dir   = "/home/xyh/intel_espresso-3.2/pseudo",
>   outdir       = "/home/xyh/home2/pwscf/tmp/",
> /
> &SYSTEM
>   ibrav     = 6,
>   a=15,b=15,c=4.2220489108343720,cosab=0.0,cosac=0.0,cosbc=0.0,
>   nat       = 24,
>   ntyp      = 1,
>   ecutwfc   =30 ,
>   occupations='smearing',
>   smearing='methfessel-paxton',
>   degauss=0.05,
> /
> &ELECTRONS
>   conv_thr    = 1.D-8,
>   mixing_beta = 0.7D0,
> /
> ATOMIC_SPECIES
> C 12.011 C.pbe-van_bm.UPF
> ATOMIC_POSITIONS {crystal}
> C 0.1598076109747137  0.0000733581295555  0.9988311246545628
> C 0.1383637216981623  0.0799700788320645  0.1678380030877579
> C 0.0798426995334280  0.1384369141302244  0.9988286407140949
> C 0.9999265584704412  0.1598077965747077  0.1678355209454405
> C 0.9200298333679388  0.1383638955981607  0.9988286537122391
> C 0.8615630066697761  0.0798428587334269  0.1678380303859084
> C 0.8401921333252918  0.9999267161704418  0.9988311394545569
> C 0.8616360358018371  0.9200299972679364  0.1678380140877553
> C 0.9201570608665733  0.8615631689697807  0.9988286353140909
> C 0.0000731983295529  0.8401922996252896  0.1678354891454415
> C 0.0799699142320615  0.8616361968018397  0.9988286107122391
> C 0.1384367405302243  0.9201572206665688  0.1678379970859110
> .......
> .......
> .....
> K_POINTS {automatic}
> 1 1 8  0 0 0
> -------------------------------------------------------------------------------------------------------------
> -----------------------------------------------------------------------------------------------------------
> -------------------------------------------------------------------------------------------------
> 2008/3/25, Dal Corso Andrea <dalcorso at sissa.it>:
>         Quick fix: if you do not need symmetry analysis of the modes
>         you can
>         disable it by setting search_sym=.false. in PH/phq_setup.f90.
>         However it is possible that you have found a bug in the code.
>         So please
>         provide the input of pw.x.
>         
>         Best Regards,
>         
>         Andrea
>         
>         
>         
>         
>         
>         
>         On Mon, 2008-03-24 at 11:22 +0800, xu yuehua wrote:
>         > my el-ph input file
>         > elph
>         >  &inputph
>         >   tr2_ph=1.0d-12,
>         >   prefix='cnt-6-0',
>         >   fildvscf="cnt-6-0dv",
>         >   amass(1)=12.011,
>         >   outdir='/home/xyh/home2/pwscf/tmp/',
>         >   fildyn='cnt-6-0.dynG',
>         >   elph=.true.,
>         >   trans=.true.,
>         >   ldisp=.true.
>         >   nq1=1,nq2=1,nq3=12
>         >
>         > in fact ,my material is Q1D ,so my q is along z direct .
>         > and my out file "
>         >
>         > --
>         >
>         > Program PHONON    v.3.2    starts ...
>         >      Today is 24Mar2008 at 11:55:29
>         >
>         >      Parallel version (MPI)
>         >
>         >      Number of processors in use:       1
>         >
>         >      Ultrasoft (Vanderbilt) Pseudopotentials
>         >
>         >      Planes per process (thick) : nr3 = 30 npp =  30 ncplane
>         =10000
>         >
>         >  Proc/  planes cols    G   planes cols    G    columns  G
>         >  Pool       (dense grid)      (smooth grid)   (wavefct grid)
>         >   1     30   7685 142191   30   7685 142191 2217  21975
>         >   0     30   7685 142191   30   7685 142191 2217  21975
>         >
>         >
>         >      nbndx  =    58  nbnd   =    58  natomwfc =    96  npwx
>         =
>         > 17826
>         >      nelec  =  96.00  nkb   =   192  ngl    =    7459
>         >
>         >      negative rho (up, down):  0.900E-02 0.000E+00
>         >
>         >      starting from an old run
>         >      Doing now the calculation for q point nr   1
>         >
>         >
>         >      Calculation of the dynamical matrices for ( 1, 1,12,)
>         uniform
>         > grid of q-points
>         >      (   7q-points):
>         >        N       xq(1)       xq(2)       xq(3)
>         >        1     0.00000     0.00000     0.00000
>         >        2     0.00000     0.00000     0.29606
>         >        3     0.00000     0.00000     0.59213
>         >        4     0.00000     0.00000     0.88819
>         >        5     0.00000     0.00000     1.18426
>         >        6     0.00000     0.00000     1.48032
>         >        7     0.00000     0.00000    -1.77639
>         >
>         >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>         %%%%%%%%%%
>         > %%%%%%%%%
>         >      from tipo_sym : error #         1
>         >      symmetry not recognized
>         >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>         %%%%%%%%%%
>         > %%%%%%%%%
>         >
>         >      stopping ...
>         > [0] MPI Abort by user Aborting program !
>         > [0] Aborting program!
>         > p0_3731:  p4_error: : 0
>         >
>         >
>         >
>         > Xu Yuehua
>         > physics Department of Nanjing university
>         > China
>         
>         > _______________________________________________
>         > Pw_forum mailing list
>         > Pw_forum at pwscf.org
>         > http://www.democritos.it/mailman/listinfo/pw_forum
>         --
>         Andrea Dal Corso                    Tel. 0039-040-3787428
>         SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
>         34014 Trieste (Italy)               e-mail: dalcorso at sissa.it
>         
>         
>         _______________________________________________
>         Pw_forum mailing list
>         Pw_forum at pwscf.org
>         http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> -- 
> Xu Yuehua
> physics Department of Nanjing university
> China
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it



From matteo at umn.edu  Tue Mar 25 16:04:15 2008
From: matteo at umn.edu (Matteo Cococcioni)
Date: Tue, 25 Mar 2008 10:04:15 -0500
Subject: [Pw_forum] CaCuO2 and LDA+U
In-Reply-To: <47E54555.9030301@qtp.ufl.edu>
References: <47E54555.9030301@qtp.ufl.edu>
Message-ID: <47E9146F.4090305@umn.edu>


Dear Chao Cao,

I'm not sure that I can provide very useful hints for this problem. with 
the few informations you provide it's a little bit like shooting in the 
dark....
First of all are you sure you are doing equivalent calculations with 
Vasp and PWscf? for example, are cutoffs the same? the smearing? what 
about potentials? Of course, qualitatively, results should not depend 
too much on the pseudopotential. But the story is a little bit different 
for LDA+U calculations. In some cases with different pseudos you may 
need quite different Us to obtain the same results (e.g. as large as 1 
eV differences may be needed switching from LDA to GGA). Did you try to 
"play" a little bit with U and check what happens for bigger values?
I checked your input file and it looks fine to me. However you use a 
curious unit cell that is rotated 45 degrees wrt the cartesian axes on 
the xy plane. Again this shouldn't matter in standard calculations. 
However with LDA+U sometimes the code gets trapped in local minima and 
the initial choice of occupations could be important. changing the 
orientation of the unit cell will change the orientation of the 
spherical harmonics used to obtain the atomic occupations. Maybe this 
will help finding the right ground state.
Apart from this Cu compounds may be problematic (especially with oxygen 
present). I have no direct experience yet but you can try to look for 
Paul Grant's email to the forum on the topic. How many electrons do you 
get on the Cu atoms?

Hope this helps.

Matteo



Chao Cao wrote:
> Dear PWSCF users and developers:
>
> I have been trying to use PWSCF's implementation of LDA+U to calculate 
> the electronic structure of CaCuO2 lately. In VASP, once I turn on U, it 
> gives AFM ground state and reasonable gap separation at E_F. However, 
> the procedure seems to be much harder for PWSCF. While it gets AFM gs 
> correctly, I can never get a band gap. I searched the forum, and I 
> realized that the initial occupation number might be important, but the 
> several combinations I tried seem to give me the same result. So, is 
> there any hint or suggestions, especially how to choose initial 
> occupation numbers? Thanks in advance.
>
>
> Best,
>
> Chao Cao
>
>
> And, here's my input file:
>
> &control
>   calculation = 'scf'
>   restart_mode = 'from_scratch'
>   prefix = 'CaCuO2'
>   disk_io = 'low'
>   outdir = './'
> /
> &system
>   ibrav = 0, celldm(1) = 1.88972688, ntyp = 4, nat = 16
>   nbnd=80, ecutwfc = 32, ecutrho = 400
>   nspin = 2, starting_magnetization(2)=0.5, starting_magnetization(3)=-0.5
>   lda_plus_u = .true., Hubbard_U(2) = 6.5, Hubbard_U(3) = 6.5
>   occupations = 'smearing', smearing = 'mp', degauss = 0.007
> /
> &electrons
>   mixing_beta = 0.2
>   conv_thr = 1.0d-9
> /
> ATOMIC_SPECIES
> Ca   1.0  Ca.pbe-nsp-van.UPF
> Cuu  1.0  Cu.pbe-n-van.UPF
> Cud  1.0  Cu.pbe-n-van.UPF
> O    1.0   O.pbe-van.UPF
> ATOMIC_POSITIONS crystal
> Ca   0.25  0.75  0.25
> Ca   0.75  0.25  0.25
> Ca   0.25  0.75  0.75
> Ca   0.75  0.25  0.75
> Cuu  0.25  0.25  0.00
> Cuu  0.75  0.75  0.50
> Cud  0.75  0.75  0.00
> Cud  0.25  0.25  0.50
> O    0.00  0.00  0.00
> O    0.50  0.00  0.00
> O    0.00  0.50  0.00
> O    0.50  0.50  0.00
> O    0.00  0.00  0.50
> O    0.50  0.00  0.50
> O    0.00  0.50  0.50
> O    0.50  0.50  0.50
> K_POINTS automatic
>   8,8,4,1,1,1
> CELL_PARAMETERS cubic
>    3.878393250   3.878393249   0.000000000
>   -3.878393249   3.878393250   0.000000000
>    0.000000000   0.000000000   6.409031058
>
>
>
>
>   

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From ylli at theory.issp.ac.cn  Wed Mar 26 01:45:23 2008
From: ylli at theory.issp.ac.cn (Li yan-ling)
Date: Wed, 26 Mar 2008 08:45:23 +0800 (CST)
Subject: [Pw_forum] electron-phonon interaction
Message-ID: <2630.137.189.4.2.1206492323.squirrel@210.73.16.4>

Dear pwscf users,
  Now I want to calculate the electron-phonon coefficient lamda, a error
occurs after the *.dyn1 was finished. The error is as follows:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   stopping ...

   stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from lint : error #         2
     cannot locate  k point  xk
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  I search the mailing, I can't find an answer. Due to the urgency of my
work, I wish the solution of this case. Thanks in advance.

Best,

Yanling Li.



From akohlmey at cmm.chem.upenn.edu  Wed Mar 26 02:07:47 2008
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Tue, 25 Mar 2008 21:07:47 -0400 (EDT)
Subject: [Pw_forum] electron-phonon interaction
In-Reply-To: <2630.137.189.4.2.1206492323.squirrel@210.73.16.4>
References: <2630.137.189.4.2.1206492323.squirrel@210.73.16.4>
Message-ID: <Pine.LNX.4.64.0803252100260.20728@localhost.localdomain>


On Wed, 26 Mar 2008, Li yan-ling wrote:

LY> Dear pwscf users,

dear yanling,

LY>   Now I want to calculate the electron-phonon coefficient lamda, a error
LY> occurs after the *.dyn1 was finished. The error is as follows:

[...]

LY>   I search the mailing, I can't find an answer. 

while looking through the mailing list archives you
should have found numerous advices about how to send
in "problem reports":

- name which version of the code you are using,
- state platform and compiler used and whether in
  parallel or serial
- provide inputs so that somebody can reproduce
  it or see what is the problem.

- ...and remember the policy to state you full
  name _and_ affiliation.

since so many people don't have problem, it is pretty
safe to assume that you made a mistake somewhere.

LY> Due to the urgency of my work, I wish the solution of this case. 

ha,ha. you get extra credit for originality. i have a _lot_ of urgent 
_and_  very important work to. i wish it would be done by wishing alone. ;-)

cheers,
   axel.


LY> Thanks in advance.



LY> 
LY> Best,
LY> 
LY> Yanling Li.
LY> 
LY> 
LY> _______________________________________________
LY> Pw_forum mailing list
LY> Pw_forum at pwscf.org
LY> http://www.democritos.it/mailman/listinfo/pw_forum
LY> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

From munima at iitg.ernet.in  Wed Mar 26 09:21:58 2008
From: munima at iitg.ernet.in (Munima Bora Sahariah)
Date: Wed, 26 Mar 2008 13:51:58 +0530 (IST)
Subject: [Pw_forum] symmetry of phonon modes
Message-ID: <48300.125.20.8.170.1206519718.squirrel@webmail.iitg.ac.in>



Dear PWscf users,

I am doing some phonon calculations in a wurtzite material having space
group P6_3 mc (186). Typically, for this structure, we should get 12
phonon branches grouped into the 2E_2 + 2E_1 + 2A_1 + 2B_1 irreducible
representation at gamma point. However in my phonon output file, I get 8
phonon modes which are marked  as A' and rest 4 as A'' which fall into
some other point groups. I am using espresso-3.2.3.

Could anyone please explain what is going wrong?  Moreover I would like to
know how one can determine the symmetry labels of a given phonon mode from
the pwscf outputs without using the standard symmetry analizer included in
espresso-3.2 onwards.

I am new to this pwscf code and to phonon  calculations as well. So I
would highly appreciate some elaborate suggestion/explanation in this
matter.

Thanks




_____________________________
Dr. Munima B. Sahariah
PI, DST Fast Track Project
IASST, Guwahati
Assam, INDIA


-----------------------------------------------------------------------------------
This email was sent from IIT Guwahati Webmail. If you are not  the intended recipient, please contact the sender by email and delete all copies; your cooperation in this regard is appreciated.
http://www.iitg.ac.in

From dalcorso at sissa.it  Wed Mar 26 12:19:02 2008
From: dalcorso at sissa.it (Dal Corso Andrea)
Date: Wed, 26 Mar 2008 12:19:02 +0100
Subject: [Pw_forum] symmetry of phonon modes
In-Reply-To: <48300.125.20.8.170.1206519718.squirrel@webmail.iitg.ac.in>
References: <48300.125.20.8.170.1206519718.squirrel@webmail.iitg.ac.in>
Message-ID: <1206530342.3309.12.camel@dhpc-5-11.sissa.it>

Please check the troubleshooting section of the user guide at the point:

pw.x doesn?t ?nd all the symmetries you expected

Hope this helps.

Andrea


On Wed, 2008-03-26 at 13:51 +0530, Munima Bora Sahariah wrote:
> 
> Dear PWscf users,
> 
> I am doing some phonon calculations in a wurtzite material having space
> group P6_3 mc (186). Typically, for this structure, we should get 12
> phonon branches grouped into the 2E_2 + 2E_1 + 2A_1 + 2B_1 irreducible
> representation at gamma point. However in my phonon output file, I get 8
> phonon modes which are marked  as A' and rest 4 as A'' which fall into
> some other point groups. I am using espresso-3.2.3.
> 
> Could anyone please explain what is going wrong?  Moreover I would like to
> know how one can determine the symmetry labels of a given phonon mode from
> the pwscf outputs without using the standard symmetry analizer included in
> espresso-3.2 onwards.
> 
> I am new to this pwscf code and to phonon  calculations as well. So I
> would highly appreciate some elaborate suggestion/explanation in this
> matter.
> 
> Thanks
> 
> 
> 
> 
> _____________________________
> Dr. Munima B. Sahariah
> PI, DST Fast Track Project
> IASST, Guwahati
> Assam, INDIA
> 
> 
> -----------------------------------------------------------------------------------
> This email was sent from IIT Guwahati Webmail. If you are not  the intended recipient, please contact the sender by email and delete all copies; your cooperation in this regard is appreciated.
> http://www.iitg.ac.in
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it



From giannozz at nest.sns.it  Wed Mar 26 15:55:02 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 26 Mar 2008 15:55:02 +0100
Subject: [Pw_forum] electron-phonon interaction
In-Reply-To: <2630.137.189.4.2.1206492323.squirrel@210.73.16.4>
References: <2630.137.189.4.2.1206492323.squirrel@210.73.16.4>
Message-ID: <47921A2B-C36A-4346-8132-60D149D5AB3D@nest.sns.it>

On Mar 26, 2008, at 1:45 , Li yan-ling wrote:

> Now I want to calculate the electron-phonon coefficient lamda, a error
> occurs after the *.dyn1 was finished. The error is as follows:

>      from lint : error #         2
>      cannot locate  k point  xk


once again and for the last time:
- the calculation of electron-phonon coefficients requires some care,
in particular in the choice of the k-point grids. See the README of
example 7.
- the present algorithm is unsatisfactory in several respects and will
be replaced, hopefully soon, by a better algorithm, so nobody is
going to fix it (assuming that it is broken, which I don't believe)

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From giannozz at nest.sns.it  Wed Mar 26 16:06:26 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 26 Mar 2008 16:06:26 +0100
Subject: [Pw_forum] k point selection.
In-Reply-To: <49917.137.189.4.2.1205237371.squirrel@210.73.16.4>
References: <49917.137.189.4.2.1205237371.squirrel@210.73.16.4>
Message-ID: <9702469D-FAB0-4E2E-9D73-0085FE3FF5BE@nest.sns.it>


On Mar 11, 2008, at 13:09 , Li yan-ling wrote:

> By the way, if one of you can help me generate a k point path about
> hexagonal crystal with P63/mcc sacegroup(No. 194), it's my pleasure.

the algorithm for automatic k-point generation is absolutely general.
You just have to specify how dense the grid should be along the
three axis (respecting symmetry, of course)

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From jdai3 at mail.ustc.edu.cn  Wed Mar 26 19:14:14 2008
From: jdai3 at mail.ustc.edu.cn (Jun Dai)
Date: Thu, 27 Mar 2008 02:14:14 +0800
Subject: [Pw_forum] problems on optimization
Message-ID: <406555254.01913@ustc.edu.cn>

Dear PWSCF users,
i found the forces acting on atoms in the output of the relax examples in
cvs-version(~/espresso4.0cvs/tests/relax2.out for example) go as follows:

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00000000    0.00000000    0.01010485
     atom   2 type  1   force =     0.00000000    0.00000000   -0.00112292
     atom   3 type  1   force =     0.00000000    0.00000000    0.00257324
     atom   4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   5 type  1   force =     0.00000000    0.00000000   -0.00257324
     atom   6 type  1   force =     0.00000000    0.00000000    0.00112292
     atom   7 type  1   force =     0.00000000    0.00000000   -0.01010485

only forces on z-direction are there, i think maybe relax atoms in all directions
is more reasonable, is this situation a particular one or a common one?




------------------------------
Best regards,
Jun Dai

=============================================================
 J. Dai
 Ph.D. Candidate,
 Hefei National Laboratory For Physical Sciences at the Microscale,
 University of Science and Technology of China,
 Hefei, Anhui, 230026,
 People's Republic of China
 Tel.: 86-551-3606428
 Fax.: 86-551-3602969
 E-mail: jdai3 at mail.ustc.edu.cn
=============================================================

From egk at gatech.edu  Wed Mar 26 19:31:12 2008
From: egk at gatech.edu (EG Kim)
Date: Wed, 26 Mar 2008 14:31:12 -0400
Subject: [Pw_forum] lsign = .true.
Message-ID: <1206556272.47ea967055f73@webmail.mail.gatech.edu>

Dear Colleagues,

I am trying to get the wavefunction pattern, sign(psi)|psi|^2, of a band at the
Gamma-point, using v3.2.3.  pp.x runs fine without 'lsign = .true.', but with
'lsign' on, the program stops with the following message in the CRASH file:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
    task #        33
     from local_dos : error #         1
     zero wavefunction

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

In the preceding pw.x (bands) run with 'wf_collect = .true.', I did calculate at
the G-point (I checked the '[].save/K00001' directory to confirm that 'evc.dat'
exists).  (See attached input files.)  I also tried to run pp.x in the presence
of temporary *.wfc files (and by defining 'outdir' explicitly), but none of them
worked.  May I kindly ask for help?

Regards,

EG Kim

'bands' run input -------------------------------------------------------------

&control
  calculation = 'bands'
  pseudo_dir = '.......'
  prefix = 'test'
  wf_collect = .true.
/
&system
  ibrav = 14
  a = 11.15402
  b = 16.56278
  c = 3.90742
  cosbc = 0.0
  cosac = -0.0728848422
  cosab = 0.0
  nat = 48
  ntyp = 2
  ecutwfc = 25.0
  ecutrho = 200.0
  nbnd = 146
/
&electrons
  conv_thr = 1.0D-8
  diago_full_acc = .true.
/
K_POINTS
  1
   0.0000000   0.0000000   0.0000000   1

ATOMIC_SPECIES

pp run input ------------------------------------------------------------------

&inputpp
  plot_num = 7
  kpoint = 1
  kband = 112
  lsign = .true.
  prefix = 'test'
  filplot = 'test.mo'
/
&plot
  iflag = 3
  output_format = 6
  fileout = 'test.cube'
/

-------------------------------------------------------------------------------
--
+ -
| E.-G. Kim, Ph.D.
| School of Chemistry and Biochemistry
| 901 Atlantic Drive NW
| Georgia Institute of Technology
| Atlanta, GA 30332-0001
| U.S.A.
+ -
| +1.215.327.7315
| egk at gatech.edu
+ -

From baroni at sissa.it  Wed Mar 26 19:35:13 2008
From: baroni at sissa.it (Stefano Baroni)
Date: Wed, 26 Mar 2008 19:35:13 +0100
Subject: [Pw_forum] problems on optimization
In-Reply-To: <406555254.01913@ustc.edu.cn>
References: <406555254.01913@ustc.edu.cn>
Message-ID: <1201A550-B201-41DE-BF87-53A0D6428BFD@sissa.it>

atomic relaxation is allowed in any directions. when some components  
of the forces vanish exactly, this occurs because of symmetry reasons.  
SB

On Mar 26, 2008, at 7:14 PM, Jun Dai wrote:

> Dear PWSCF users,
> i found the forces acting on atoms in the output of the relax  
> examples in
> cvs-version(~/espresso4.0cvs/tests/relax2.out for example) go as  
> follows:
>
>     Forces acting on atoms (Ry/au):
>
>     atom   1 type  1   force =     0.00000000    0.00000000     
> 0.01010485
>     atom   2 type  1   force =     0.00000000    0.00000000    
> -0.00112292
>     atom   3 type  1   force =     0.00000000    0.00000000     
> 0.00257324
>     atom   4 type  1   force =     0.00000000    0.00000000     
> 0.00000000
>     atom   5 type  1   force =     0.00000000    0.00000000    
> -0.00257324
>     atom   6 type  1   force =     0.00000000    0.00000000     
> 0.00112292
>     atom   7 type  1   force =     0.00000000    0.00000000    
> -0.01010485
>
> only forces on z-direction are there, i think maybe relax atoms in  
> all directions
> is more reasonable, is this situation a particular one or a common  
> one?
>
>
>
>
> ------------------------------
> Best regards,
> Jun Dai
>
> =============================================================
> J. Dai
> Ph.D. Candidate,
> Hefei National Laboratory For Physical Sciences at the Microscale,
> University of Science and Technology of China,
> Hefei, Anhui, 230026,
> People's Republic of China
> Tel.: 86-551-3606428
> Fax.: 86-551-3602969
> E-mail: jdai3 at mail.ustc.edu.cn
> =============================================================
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



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From dalcorso at sissa.it  Thu Mar 27 18:07:53 2008
From: dalcorso at sissa.it (Dal Corso Andrea)
Date: Thu, 27 Mar 2008 18:07:53 +0100
Subject: [Pw_forum] lsign = .true.
In-Reply-To: <1206556272.47ea967055f73@webmail.mail.gatech.edu>
References: <1206556272.47ea967055f73@webmail.mail.gatech.edu>
Message-ID: <1206637673.3250.68.camel@dhpc-5-11.sissa.it>

Thank you for reporting this. I have actually found a problem that might
appear in some cases in a parallel machine when lsign=.true.. This
problem is now corrected in the cvs version. From the partial input you
provided it is not possible to understand if this problem actually
occurs in your case. Please provide a 'complete' input or a simpler but
'complete' input that shows the problem (... or try with the cvs version
yourself).

Hope this helps,

Andrea


On Wed, 2008-03-26 at 14:31 -0400, EG Kim wrote:
> Dear Colleagues,
> 
> I am trying to get the wavefunction pattern, sign(psi)|psi|^2, of a band at the
> Gamma-point, using v3.2.3.  pp.x runs fine without 'lsign = .true.', but with
> 'lsign' on, the program stops with the following message in the CRASH file:
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     task #        33
>      from local_dos : error #         1
>      zero wavefunction
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> In the preceding pw.x (bands) run with 'wf_collect = .true.', I did calculate at
> the G-point (I checked the '[].save/K00001' directory to confirm that 'evc.dat'
> exists).  (See attached input files.)  I also tried to run pp.x in the presence
> of temporary *.wfc files (and by defining 'outdir' explicitly), but none of them
> worked.  May I kindly ask for help?
> 
> Regards,
> 
> EG Kim
> 
> 'bands' run input -------------------------------------------------------------
> 
> &control
>   calculation = 'bands'
>   pseudo_dir = '.......'
>   prefix = 'test'
>   wf_collect = .true.
> /
> &system
>   ibrav = 14
>   a = 11.15402
>   b = 16.56278
>   c = 3.90742
>   cosbc = 0.0
>   cosac = -0.0728848422
>   cosab = 0.0
>   nat = 48
>   ntyp = 2
>   ecutwfc = 25.0
>   ecutrho = 200.0
>   nbnd = 146
> /
> &electrons
>   conv_thr = 1.0D-8
>   diago_full_acc = .true.
> /
> K_POINTS
>   1
>    0.0000000   0.0000000   0.0000000   1
> 
> ATOMIC_SPECIES
> 
> pp run input ------------------------------------------------------------------
> 
> &inputpp
>   plot_num = 7
>   kpoint = 1
>   kband = 112
>   lsign = .true.
>   prefix = 'test'
>   filplot = 'test.mo'
> /
> &plot
>   iflag = 3
>   output_format = 6
>   fileout = 'test.cube'
> /
> 
> -------------------------------------------------------------------------------
> --
> + -
> | E.-G. Kim, Ph.D.
> | School of Chemistry and Biochemistry
> | 901 Atlantic Drive NW
> | Georgia Institute of Technology
> | Atlanta, GA 30332-0001
> | U.S.A.
> + -
> | +1.215.327.7315
> | egk at gatech.edu
> + -
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it



From wjb19 at psu.edu  Thu Mar 27 15:50:07 2008
From: wjb19 at psu.edu (William J Brouwer)
Date: Thu, 27 Mar 2008 10:50:07 -0400
Subject: [Pw_forum] env variable for libgfortran.so.2
Message-ID: <ADEFKDPEBFOGFFJFOMJPKECBCJAA.wjb19@psu.edu>

Hi Folks;
I was excited to see that espresso has incorporated GIPAW for ab initio NMR
and I'm in the process
of trying it out on a RH linux system, dual core Xeon

quick, silly question; what's the name of the env variable I need to set in
order for espresso
to find shared libraries like libgfortran.so.2?

Thanks so much!

Bill Brouwer
Penn State Chemistry


From lanhaiping at gmail.com  Thu Mar 27 20:12:05 2008
From: lanhaiping at gmail.com (lan haiping)
Date: Fri, 28 Mar 2008 03:12:05 +0800
Subject: [Pw_forum] env variable for libgfortran.so.2
In-Reply-To: <ADEFKDPEBFOGFFJFOMJPKECBCJAA.wjb19@psu.edu>
References: <ADEFKDPEBFOGFFJFOMJPKECBCJAA.wjb19@psu.edu>
Message-ID: <c92002fa0803271212x4facb9f8ub974043b4f55d564@mail.gmail.com>

LD_LIBRARY_PATH  should work fine .
But as far as i know, this lib locates at /usr/lib ,
gfortran compilor should link this lib automatically .

On Thu, Mar 27, 2008 at 10:50 PM, William J Brouwer <wjb19 at psu.edu> wrote:

> Hi Folks;
> I was excited to see that espresso has incorporated GIPAW for ab initio
> NMR
> and I'm in the process
> of trying it out on a RH linux system, dual core Xeon
>
> quick, silly question; what's the name of the env variable I need to set
> in
> order for espresso
> to find shared libraries like libgfortran.so.2?
>
> Thanks so much!
>
> Bill Brouwer
> Penn State Chemistry
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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From ari.p.seitsonen at iki.fi  Thu Mar 27 21:38:07 2008
From: ari.p.seitsonen at iki.fi (Ari P Seitsonen)
Date: Thu, 27 Mar 2008 21:38:07 +0100 (CET)
Subject: [Pw_forum] env variable for libgfortran.so.2
In-Reply-To: <ADEFKDPEBFOGFFJFOMJPKECBCJAA.wjb19@psu.edu>
References: <ADEFKDPEBFOGFFJFOMJPKECBCJAA.wjb19@psu.edu>
Message-ID: <Pine.LNX.4.64.0803272129470.11045@peridot.impmc.jussieu.fr>


Dear Bill,

   It's nice to hear that there are people interested in the 
implementation of GIPAW in Quantum Espresso. Unfortunately there is a 
small inconsistency between PAW (self-consistent, in Kohn-Sham Hamiltonian 
as the "pseudo potential term") and GIPAW (only the reconstruction of the 
all-electron properties near the core, non-self-consistent) in the version 
in the CVS repository. So as a temporary fix I suggest to modify

        if ( matches ( "<PP_GIPAW_RECONSTRUCTION_DATA>", dummy ) ) then
           upf%has_gipaw = .true.
           upf%has_paw = .false.    ! <<<<<<<<<<<<<<<<<<<<<<< please add
        end if

in the 'Modules/read_upf.f90'. This is necessarily only temporarily, until 
I'll get back to office next week.

     Greetings from Manhattan/New York,

        apsi


On Thu, 27 Mar 2008, William J Brouwer wrote:

> Hi Folks;
> I was excited to see that espresso has incorporated GIPAW for ab initio NMR
> and I'm in the process
> of trying it out on a RH linux system, dual core Xeon
>
> quick, silly question; what's the name of the env variable I need to set in
> order for espresso
> to find shared libraries like libgfortran.so.2?
>
> Thanks so much!
>
> Bill Brouwer
> Penn State Chemistry
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   IMPMC, CNRS & Universit? Pierre et Marie Curie
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

From polynmr at physics.unc.edu  Fri Mar 28 19:09:43 2008
From: polynmr at physics.unc.edu (Charles Chen)
Date: Fri, 28 Mar 2008 14:09:43 -0400
Subject: [Pw_forum] I/O problem on MPI?
Message-ID: <47ED3467.8010901@physics.unc.edu>

Dear PWSCF users


This is a problem originated from MPICH and LSF. Our SGI Altix does not
allow interactive job. I can submit job through bsub with -in option,
and I have successfully finished test running on si.scf.in, which is
extracted from the GIPAW example. Now when I continue to run the nmr
part. I extract the part &inputgipaw and saved that to si.nmr.in. But
there is some error message like this when I submitted the job:

  Number of processors in use:       4
      R & G space division:  proc/pool =    4


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from gipaw_readin : error #         1
      reading inputgipaw namelist

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ..

This looks GIPAW is initiated, but it has problem in reading input file.

The MPI error message is like this:

MPI: On host cypress, Program
/netscr/polynmr/espresso4.0cvs2/GIPAW/gipaw.x, Rank 0, Process 4934 called
MPI_Abort(<communicator>, 0)

MPI: --------stack traceback-------
line: 2 Unable to parse input as legal command or C expression.
The "backtrace" command has failed because there is no running program.
MPI: Intel(R) Debugger for applications running on IA-64, Version 10.1-32
, Build 20070829

MPI: -----stack traceback ends-----
MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
MPI: aborting job

And, after more testing, I found this problem is always there when the
code tries read some output from the other files. For example, in the
first example, the scf can be done successfully, however, the followed
bands calculation will result the same error.

Thanks!

Charles Chen



From giannozz at nest.sns.it  Sat Mar 29 10:06:23 2008
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 29 Mar 2008 10:06:23 +0100
Subject: [Pw_forum] env variable for libgfortran.so.2
In-Reply-To: <c92002fa0803271212x4facb9f8ub974043b4f55d564@mail.gmail.com>
References: <ADEFKDPEBFOGFFJFOMJPKECBCJAA.wjb19@psu.edu>
	<c92002fa0803271212x4facb9f8ub974043b4f55d564@mail.gmail.com>
Message-ID: <200803291006.23530.giannozz@nest.sns.it>

On Thursday 27 March 2008 20:12, lan haiping wrote:

> LD_LIBRARY_PATH  should work fine .
> But as far as i know, this lib locates at /usr/lib ,
> gfortran compilor should link this lib automatically .

exactly: whenever a shared library is not found at run time,
there is a (typically small) installation problem of the compiler
or of the libraries. By the way: recent versions of gfortran
seem to work for the basic pw.x and cp.x code, but they 
might fail for other codes such as the phonon or gipaw code.

Paolo

-- 
Paolo Giannozzi, Democritos and Udine University 

From wangjunjie1981_0 at 163.com  Sun Mar 30 09:36:46 2008
From: wangjunjie1981_0 at 163.com (wangjunjie1981_0)
Date: Sun, 30 Mar 2008 15:36:46 +0800 (CST)
Subject: [Pw_forum] difference between P63 and P63/mmc space groups
Message-ID: <609118.875641206862606966.JavaMail.coremail@bj163app128.163.com>

 
 Dear pwscf users,
   Recently, i encounter a structure with space group P63,but when i build this structure by corresponding P63 informations it finds the space group P63/mmc, numbers of symmetry operators  is changed from 6 to 24. I want to know whether these results are correct or not at this time.
 
  Thank you for your reply.
        Best regards,
         Junjie Wang
 
    
 
 
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From szs_naghavi at yahoo.com  Sun Mar 30 09:41:31 2008
From: szs_naghavi at yahoo.com (zahra sadat naghavi)
Date: Sun, 30 Mar 2008 00:41:31 -0700 (PDT)
Subject: [Pw_forum] SWCNT (6,6)
Message-ID: <61895.15262.qm@web63007.mail.re1.yahoo.com>

Dear every body!
  SWCNT (6,6) is a metal but I have plot its band and found a 0.2ev-gap between the bands which must visit each other at fermi enery. people say that there is something wrong with my pseudo potential which  psedo potential should I select?
  An other problem is that the rang of energy must be (-10,-10) but I found it (-19,7) in dos and band structure!

       
---------------------------------
OMG, Sweet deal for Yahoo! users/friends: Get A Month of Blockbuster Total Access, No Cost. W00t
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From subhra at iitg.ernet.in  Sat Mar 29 18:16:37 2008
From: subhra at iitg.ernet.in (Subhradip Ghosh)
Date: Sat, 29 Mar 2008 22:46:37 +0530 (IST)
Subject: [Pw_forum] Exceptionally large charge density cut-off
Message-ID: <1148.172.16.109.56.1206810997.squirrel@webmail.iitg.ernet.in>

I am trying to calculate phonons for a L10 structure with c/a=0.96. The
system is magnetic FePd. While trying to having an estimate of the
relevent parameters of the calculation(kinetic energy cut-off, charge
density cut-off, k-mesh etc) I find that phonon frequencies at Gamma and
[1/2 1/2 1/2] points do not converge even after a large charge density
cut-off although with respect to k-mesh size and kinetic energy cut-off,
the convergence was achieved with reaonable values of these parameters.

I try to converge the phonon frequencies to ~1% for each of these
parameters. The non-converegence to within 1% with respect to charge
density cutoff surprises me. Can somebody help?

Following is the frequencies I obtain:

1) Gamma point:

I got convergence ~1% for k-mesh and kinetic energy cutoff with smearing
parameter=0.04 Ry. For these two parts charge density cutoff was kept
fixed at 900 Ryd. I got convergence with a k-mesh=24x24x17 and kinetic
energy cutoff=55 Ry.

When I vary charge density cutoff this is what I get:

rhocutoff              Frequencies:
  900                   4.01,7.97,162.42, 229.66
 1000                   7.35, 11.21,162.62,229.61
 1100                    5.31, 6.72, 162.14,229.5
 1200                    11.53 12.48 162.68 230.09
 1300                      5.30 6.55 162.04 229.67
 1400                     7.79 10.53 162.52 229.72
 1500                      6.68 7.12 162.12 229.64
 1600                      6.87 7.39 162.21 229.70
 1700                      7.89 9.56 162.38 229.73
 2000                      8.99 10.59 162.52 229.79

The optical modes are well converged but the acoustic modes are not
converged to within 1%, rather are oscillating.

2) [1/2 1/2 1/2] point

Here, kinetic energy cut-off is 45 Ry. The results for various rhocutoff
values are as follows:

rhocut                     frequencies
900            65.30 90.99 130.26 139.80 207.39 247.39
1000           66.71 90.22 131.71 140.84 208.36 247.56
1100           63.17 89.93 129.08 138.94 206.49 246.89
1200           68.42 91.14 132.47 142.14 209.08 248.19
1300           64.18 90.76 129.24 139.39 206.73 247.17
1400           66.99 91.02 131.54 140.94 208.34 247.76
1500           66.33 90.92 130.56 140.64 207.88 247.62
1600           64.80 91.13 129.46 139.56 206.99 247.31
1700           67.42 91.04 131.55 141.22 208.53 247.86
1800           67.30 90.95 131.58 141.16 208.82 247.82
2000           65.48 90.93 130.52 140.18 207.45 247.41

The lowest lying acoustic mode is not yet converged to within 1% while the
other modes have converged.

This is very surprising because when I looked into the archive and the
relevent literature I didn't find any reference to such a behavior.

What could be the possible reason?

Subhradip


************************************************************************
              Dr. Subhradip Ghosh
              Assistant Professor
              Department of Physics
            Indian Institute of Technology
               Guwahati,Assam-781039
                    India
               E-mail:subhra at iitg.ernet.in
               Phone: +91 361 2582717(O)
                      +91 361 2584717(R)
                Fax:  +91 361 2582749 (Physics)
                      +91 361 2690762 (General)
************************************************************************



From helen at fh.huji.ac.il  Mon Mar 31 11:24:13 2008
From: helen at fh.huji.ac.il (Helen)
Date: Mon, 31 Mar 2008 12:24:13 +0300
Subject: [Pw_forum] band energies
Message-ID: <000c01c89310$fbf70990$cd604084@fh.huji.ac.il>

Hello,
So far I've been calculating bandgaps and so have been using the differences in band-energies, now I want to compare the absolute value of the HOMO in semiconductors with experimental workfunctions. How can I know what the absolute zero value of the bandenergies is? Is there any meaning to the absolute values given in the output file or are only the band energy differences relevant? 
Thanks for your help,
Dr. Helen Eisenberg,
Fritz Haber Center, Hebrew University. 
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From gilles.hug at onera.fr  Mon Mar 31 11:14:54 2008
From: gilles.hug at onera.fr (Gilles Hug)
Date: Mon, 31 Mar 2008 11:14:54 +0200
Subject: [Pw_forum] Post-doc position in materials modeling in Paris
Message-ID: <C51F58C7-1B00-4DC0-AA95-816FA9A8D48F@onera.fr>

Dear colleagues,

A post-doc position is avialable at LEM (ONERA-CNRS) : "Transport  
properties modeling of MAX phases".

The position is available immediately for one or two years.

Further information can be found at:

http://www.onera.fr/formationparlarecherche/propositions/pdoc- 
mas2008-01.pdf

Applications with resumes, list of publications, and name (address)  
of referees
should be sent to (preferable by email):

Dr. Gilles Hug
LEM ONERA-CNRS
BP 72
92322 Ch?tillon
France
+33 1 46 73 45 42
gilles.hug at onera.fr


From herofather at 163.com  Mon Mar 31 11:01:36 2008
From: herofather at 163.com (herofather)
Date: Mon, 31 Mar 2008 17:01:36 +0800 (CST)
Subject: [Pw_forum] I cannot get my .dyn(m-n) file
Message-ID: <25244979.595381206954096569.JavaMail.coremail@bj163app53.163.com>

 hello everybody,
      i want to get the dynamics matrix file of the molecule H2O. so i first do a scf calculation and then a ph.x one. but i cannot get this file
 &CONTROL
                       title = H2O ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = '/home/pwscf/tmp/' ,
                  pseudo_dir = '/home/pwscf/espresso-3.2.3/pseudo/' ,
                      prefix = H2O ,
                     disk_io = 'default' ,
                   verbosity = 'default' ,
                     tstress = .false. ,
                     tprnfor = .true. ,
                      lberry = .false. ,
                        gdir = 1 ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 10.0,
                         nat = 3,
                        ntyp = 2,
                     ecutwfc = 25 ,
                     ecutrho = 100 ,
 /
 &ELECTRONS
            electron_maxstep = 100,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.8 ,
             diagonalization = 'cg' ,
 /
ATOMIC_SPECIES
    O   16.00000  H_US.van 
    H    1.00000  O_US.van 
ATOMIC_POSITIONS angstrom 
    O     -0.364400000    0.906200000    0.000000000    
    H      0.081400000    1.756500000    0.000000000    
    H     -0.056900000   -0.003200000    0.000000000    
K_POINTS automatic 
  4 4 4   0 0 0 
............................................
the result is 
iteration #100     ecut=    25.00 Ry     beta=0.80
     CG style diagonalization
     ethr =  1.11E-07,  avg # of iterations =  3.0
     total cpu time spent up to now is    382.55 secs
     total energy              =   -63.94952377 Ry
     Harris-Foulkes estimate   =   -63.94952369 Ry
     estimated scf accuracy    <     0.00003432 Ry
     End of self-consistent calculation
     convergence NOT achieved, stopping
.............................................
Then i do a ph.x calculation
H2O    
 &INPUTPH
                      outdir = '/home/pwscf/tmp/' ,
                      prefix = H2O ,
                      fildyn = 'H2O.dyn' ,
        niter_ph=50,
                       epsil = .false.,
                       trans = .true.,
        ldisp = .true.,
                        elph = .false.,
                         zue = .true.,
        nq1=4,nq2=4,nq3=4,
 /
............................................
but as a result i cannot get the H2O.dyn(?) file
I don't know whether the scf convergence will affect the result so much?and what is the reason i cann't get the file. any reply would be greatly appreciated.
 
 
 
 
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From marzari at MIT.EDU  Mon Mar 31 12:15:21 2008
From: marzari at MIT.EDU (Nicola Marzari)
Date: Mon, 31 Mar 2008 13:15:21 +0300
Subject: [Pw_forum] band energies
In-Reply-To: <000c01c89310$fbf70990$cd604084@fh.huji.ac.il>
References: <000c01c89310$fbf70990$cd604084@fh.huji.ac.il>
Message-ID: <47F0B9B9.7030104@mit.edu>




Dear Helen,

there are several ways to look at this - most thorough discussion would
be Caspar Fall PhD thesis at EPFL (www.epfl.ch) - it's available on the
web. Also, for a recent review, citing most of the relevant literature, 
you could look at http://arxiv.org/abs/0801.1077 . The papers
by Baldereschi/Baroni/Resta/Peressi from the late '80s onwards on
homo and heterosemiconductor junctions contain the original discussion
of these issues.

In short - you can refer the homo of your bulk semiconductor to another
property that is easy to transfer across non-bulk environment - often
the average value of the Hartree or of the Kohn-Sham potentials. Suppose
the HOMO were 3.5 eV above the Hartree bulk average.

Then, in a slab calculation, you can find out what is the average 
Hartree well inside the slab (where it is bulk-like), and well outside
the slab, what it reaches the vacuum level. Suppose this difference
is 5eV. Then, the HOMO is 1.5eV below the vacuum level - i.e. it takes
1.5eV to bring the top valence electron well outside the solid (across 
the surface used in your slab calculation - these quantities are surface
dependent).

				nicola



Helen wrote:
> Hello,
> So far I've been calculating bandgaps and so have been using the 
> differences in band-energies, now I want to compare the absolute value 
> of the HOMO in semiconductors with experimental workfunctions. How can I 
> know what the absolute zero value of the bandenergies is? Is there any 
> meaning to the absolute values given in the output file or are only the 
> band energy differences relevant?
> Thanks for your help,
> Dr. Helen Eisenberg,
> Fritz Haber Center, Hebrew University. 
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

From helen at fh.huji.ac.il  Mon Mar 31 12:19:44 2008
From: helen at fh.huji.ac.il (Helen)
Date: Mon, 31 Mar 2008 13:19:44 +0300
Subject: [Pw_forum] band energies
References: <000c01c89310$fbf70990$cd604084@fh.huji.ac.il>
	<47F0B9B9.7030104@mit.edu>
Message-ID: <002a01c89318$bd14bc10$cd604084@fh.huji.ac.il>

Dear Nicola,
Thank you very much for your reply,
Helen
----- Original Message ----- 
From: "Nicola Marzari" <marzari at MIT.EDU>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Monday, March 31, 2008 1:15 PM
Subject: Re: [Pw_forum] band energies


>
>
>
> Dear Helen,
>
> there are several ways to look at this - most thorough discussion would
> be Caspar Fall PhD thesis at EPFL (www.epfl.ch) - it's available on the
> web. Also, for a recent review, citing most of the relevant literature,
> you could look at http://arxiv.org/abs/0801.1077 . The papers
> by Baldereschi/Baroni/Resta/Peressi from the late '80s onwards on
> homo and heterosemiconductor junctions contain the original discussion
> of these issues.
>
> In short - you can refer the homo of your bulk semiconductor to another
> property that is easy to transfer across non-bulk environment - often
> the average value of the Hartree or of the Kohn-Sham potentials. Suppose
> the HOMO were 3.5 eV above the Hartree bulk average.
>
> Then, in a slab calculation, you can find out what is the average
> Hartree well inside the slab (where it is bulk-like), and well outside
> the slab, what it reaches the vacuum level. Suppose this difference
> is 5eV. Then, the HOMO is 1.5eV below the vacuum level - i.e. it takes
> 1.5eV to bring the top valence electron well outside the solid (across
> the surface used in your slab calculation - these quantities are surface
> dependent).
>
> nicola
>
>
>
> Helen wrote:
>> Hello,
>> So far I've been calculating bandgaps and so have been using the
>> differences in band-energies, now I want to compare the absolute value
>> of the HOMO in semiconductors with experimental workfunctions. How can I
>> know what the absolute zero value of the bandenergies is? Is there any
>> meaning to the absolute values given in the output file or are only the
>> band energy differences relevant?
>> Thanks for your help,
>> Dr. Helen Eisenberg,
>> Fritz Haber Center, Hebrew University.
>>
>>
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> -- 
> ---------------------------------------------------------------------
> Prof Nicola Marzari   Department of Materials Science and Engineering
> 13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
> tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


From eyvaz_isaev at yahoo.com  Mon Mar 31 14:23:36 2008
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 31 Mar 2008 05:23:36 -0700 (PDT)
Subject: [Pw_forum] I cannot get my .dyn(m-n) file
In-Reply-To: <25244979.595381206954096569.JavaMail.coremail@bj163app53.163.com>
Message-ID: <74562.475.qm@web65713.mail.ac4.yahoo.com>

Hi,

As you used ultrasoft pseudopotentials for H and O,
you should select ecutrho between (8 - 10) times of
ecutwfc. Use small mixing parameter, too.
If this does not help check your structure.

Bests,
Eyvaz.

--- herofather <herofather at 163.com> wrote:

>  hello everybody,
>       i want to get the dynamics matrix file of the
> molecule H2O. so i first do a scf calculation and
> then a ph.x one. but i cannot get this file
>  &CONTROL
>                        title = H2O ,
>                  calculation = 'scf' ,
>                 restart_mode = 'from_scratch' ,
>                   wf_collect = .true. ,
>                       outdir = '/home/pwscf/tmp/' ,
>                   pseudo_dir =
> '/home/pwscf/espresso-3.2.3/pseudo/' ,
>                       prefix = H2O ,
>                      disk_io = 'default' ,
>                    verbosity = 'default' ,
>                      tstress = .false. ,
>                      tprnfor = .true. ,
>                       lberry = .false. ,
>                         gdir = 1 ,
>  /
>  &SYSTEM
>                        ibrav = 1,
>                    celldm(1) = 10.0,
>                          nat = 3,
>                         ntyp = 2,
>                      ecutwfc = 25 ,
>                      ecutrho = 100 ,
>  /
>  &ELECTRONS
>             electron_maxstep = 100,
>                  mixing_mode = 'local-TF' ,
>                  mixing_beta = 0.8 ,
>              diagonalization = 'cg' ,
>  /
> ATOMIC_SPECIES
>     O   16.00000  H_US.van 
>     H    1.00000  O_US.van 
> ATOMIC_POSITIONS angstrom 
>     O     -0.364400000    0.906200000    0.000000000
>    
>     H      0.081400000    1.756500000    0.000000000
>    
>     H     -0.056900000   -0.003200000    0.000000000
>    
> K_POINTS automatic 
>   4 4 4   0 0 0 
> ............................................
> the result is 
> iteration #100     ecut=    25.00 Ry     beta=0.80
>      CG style diagonalization
>      ethr =  1.11E-07,  avg # of iterations =  3.0
>      total cpu time spent up to now is    382.55
> secs
>      total energy              =   -63.94952377 Ry
>      Harris-Foulkes estimate   =   -63.94952369 Ry
>      estimated scf accuracy    <     0.00003432 Ry
>      End of self-consistent calculation
>      convergence NOT achieved, stopping
> .............................................
> Then i do a ph.x calculation
> H2O    
>  &INPUTPH
>                       outdir = '/home/pwscf/tmp/' ,
>                       prefix = H2O ,
>                       fildyn = 'H2O.dyn' ,
>         niter_ph=50,
>                        epsil = .false.,
>                        trans = .true.,
>         ldisp = .true.,
>                         elph = .false.,
>                          zue = .true.,
>         nq1=4,nq2=4,nq3=4,
>  /
> ............................................
> but as a result i cannot get the H2O.dyn(?) file
> I don't know whether the scf convergence will affect
> the result so much?and what is the reason i cann't
> get the file. any reply would be greatly
> appreciated.
>  
>  
>  
>  > _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
IFM, Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


      ____________________________________________________________________________________
No Cost - Get a month of Blockbuster Total Access now. Sweet deal for Yahoo! users and friends. 
http://tc.deals.yahoo.com/tc/blockbuster/text1.com

From nhviet at sissa.it  Mon Mar 31 14:32:35 2008
From: nhviet at sissa.it (Viet Huy Nguyen)
Date: Mon, 31 Mar 2008 14:32:35 +0200
Subject: [Pw_forum] I cannot get my .dyn(m-n) file
In-Reply-To: <25244979.595381206954096569.JavaMail.coremail@bj163app53.163.com>
References: <25244979.595381206954096569.JavaMail.coremail@bj163app53.163.com>
Message-ID: <f1e0dc5b0803310532s71443d1dr19e4505519c634f1@mail.gmail.com>

>
> ATOMIC_SPECIES
>     O   16.00000  H_US.van
>     H    1.00000  O_US.van
>

This may be the reason for your problem.
You might use pseudopotential of Hidrogen for Oxigen and vice versa.
Viet
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From nhviet at sissa.it  Mon Mar 31 14:38:36 2008
From: nhviet at sissa.it (Viet Huy Nguyen)
Date: Mon, 31 Mar 2008 14:38:36 +0200
Subject: [Pw_forum] I cannot get my .dyn(m-n) file
In-Reply-To: <25244979.595381206954096569.JavaMail.coremail@bj163app53.163.com>
References: <25244979.595381206954096569.JavaMail.coremail@bj163app53.163.com>
Message-ID: <f1e0dc5b0803310538g3043d35cgab15da05ff9cb2ae@mail.gmail.com>

>
>  /
> ATOMIC_SPECIES
>     O   16.00000  H_US.van
>     H    1.00000  O_US.van
>

This may be the reason for your problem.
You probably have use pseudopotential of Hydrogen for Oxigen and vice versa.

Viet

-- 
Mr. Viet Huy Nguyen
PhD student, Condensed Matter Theory Sector
SISSA/ISAS Via Beirut 2-4, 34014, Trieste, Italy
Tel: +39 040 3787 492 Fax: +39 040 3787 528
Email: nhviet at sissa.it hviet.nguyen at gmail.com
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From herofather at 163.com  Mon Mar 31 11:01:36 2008
From: herofather at 163.com (herofather)
Date: Mon, 31 Mar 2008 17:01:36 +0800 (CST)
Subject: [Pw_forum] I cannot get my .dyn(m-n) file
Message-ID: <25244979.595381206954096569.JavaMail.coremail@bj163app53.163.com>

 hello everybody,
      i want to get the dynamics matrix file of the molecule H2O. so i first do a scf calculation and then a ph.x one. but i cannot get this file
 &CONTROL
                       title = H2O ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = '/home/pwscf/tmp/' ,
                  pseudo_dir = '/home/pwscf/espresso-3.2.3/pseudo/' ,
                      prefix = H2O ,
                     disk_io = 'default' ,
                   verbosity = 'default' ,
                     tstress = .false. ,
                     tprnfor = .true. ,
                      lberry = .false. ,
                        gdir = 1 ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 10.0,
                         nat = 3,
                        ntyp = 2,
                     ecutwfc = 25 ,
                     ecutrho = 100 ,
 /
 &ELECTRONS
            electron_maxstep = 100,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.8 ,
             diagonalization = 'cg' ,
 /
ATOMIC_SPECIES
    O   16.00000  H_US.van 
    H    1.00000  O_US.van 
ATOMIC_POSITIONS angstrom 
    O     -0.364400000    0.906200000    0.000000000    
    H      0.081400000    1.756500000    0.000000000    
    H     -0.056900000   -0.003200000    0.000000000    
K_POINTS automatic 
  4 4 4   0 0 0 
............................................
the result is 
iteration #100     ecut=    25.00 Ry     beta=0.80
     CG style diagonalization
     ethr =  1.11E-07,  avg # of iterations =  3.0
     total cpu time spent up to now is    382.55 secs
     total energy              =   -63.94952377 Ry
     Harris-Foulkes estimate   =   -63.94952369 Ry
     estimated scf accuracy    <     0.00003432 Ry
     End of self-consistent calculation
     convergence NOT achieved, stopping
.............................................
Then i do a ph.x calculation
H2O    
 &INPUTPH
                      outdir = '/home/pwscf/tmp/' ,
                      prefix = H2O ,
                      fildyn = 'H2O.dyn' ,
        niter_ph=50,
                       epsil = .false.,
                       trans = .true.,
        ldisp = .true.,
                        elph = .false.,
                         zue = .true.,
        nq1=4,nq2=4,nq3=4,
 /
............................................
but as a result i cannot get the H2O.dyn(?) file
I don't know whether the scf convergence will affect the result so much?and what is the reason i cann't get the file. any reply would be greatly appreciated.
 
 
 
 
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From bnrj.rudra at yahoo.com  Mon Mar 31 15:42:30 2008
From: bnrj.rudra at yahoo.com (Rudra Banerjee)
Date: Mon, 31 Mar 2008 19:12:30 +0530 (IST)
Subject: [Pw_forum] I cannot get my .dyn(m-n) file
Message-ID: <128264.87937.qm@web94109.mail.in2.yahoo.com>

scf DO affect the result rerun for scf
 
-- 
Rudra
JRF; SNBNCBS
http://www.bose.res.in/~rudra

A bus station is where a bus stops. A train station is where a train
stops. On my desk I have a work  station. 

Please, if possible, don't  send me MS Word or PowerPoint attachments 
Why?See:   http://www.gnu.org/philosophy/no-word-attachments.html


----- Original Message ----
From: herofather <herofather at 163.com>
To: pw_forum at pwscf.org
Sent: Monday, 31 March, 2008 2:31:36 PM
Subject: [Pw_forum] I cannot get my .dyn(m-n) file

 hello everybody,
      i want to get the dynamics matrix file of the molecule H2O. so i first do a scf calculation and then a ph.x one. but i cannot get this file
 &CONTROL
                       title = H2O ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = '/home/pwscf/tmp/' ,
                  pseudo_dir = '/home/pwscf/espresso-3.2.3/pseudo/' ,
                      prefix = H2O ,
                     disk_io = 'default' ,
                   verbosity = 'default' ,
                     tstress = .false. ,
                     tprnfor = .true. ,
                      lberry = .false. ,
                        gdir = 1 ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 10.0,
                         nat = 3,
                        ntyp = 2,
                     ecutwfc = 25 ,
                     ecutrho = 100 ,
 /
 &ELECTRONS
            electron_maxstep = 100,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.8 ,
             diagonalization = 'cg' ,
 /
ATOMIC_SPECIES
    O   16.00000  H_US.van 
    H    1.00000  O_US.van 
ATOMIC_POSITIONS angstrom 
    O     -0.364400000    0.906200000    0000000000    
    H      0.081400000    1.756500000    0.000000000    
    H     -0056900000   -0.003200000    0.000000000    
K_POINTS automatic 
  4 4 4   0 0 0 
..............................................
the result is 
iteration #100     ecut=    25.00 Ry     beta=0.80
     CG style diagonalization
     ethr =  1.11E-07,  avg # of iterations =  3.0
     total cpu time spent up to now is    382.55 secs
     total energy              =   -63.94952377 Ry
     Harris-Foulkes estimate   =   -63.94952369 Ry
     estimated scf accuracy    <     0.00003432 Ry
     End of self-consistent calculation
     convergence NOT achieved, stopping
...............................................
Then i do a ph.x calculation
H2O    
 &INPUTPH
                      outdir = '/home/pwscf/tmp/' ,
                      prefix = H2O ,
                      fildyn = 'H2O.dyn' ,
        niter_ph=50,
                       epsil = .false.,
                       trans = .true.,
        ldisp = .true.,
                        elph = .false.,
                         zue = .true.,
        nq1=4,nq2=4,nq3=4,
 /
.............................................
but as a result i cannot get the H2O.dyn(?) file
I don't know whether the scf convergence will affect the result so much?and what is the reason i cann't get the file. any reply would be greatly appreciated.
 
 
 
 


? ? ? ? ? ? --- ? ? ? ? ? ? ?166 ? ? ? ? ? ? ? 





      Forgot the famous last words? Access your message archive online at http://in.messenger.yahoo.com/webmessengerpromo.php
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From nhviet at sissa.it  Mon Mar 31 15:51:55 2008
From: nhviet at sissa.it (Viet Huy Nguyen)
Date: Mon, 31 Mar 2008 15:51:55 +0200 (CEST)
Subject: [Pw_forum] I cannot get my .dyn(m-n) file
In-Reply-To: <25244979.595381206954096569.JavaMail.coremail@bj163app53.163.com>
References: <25244979.595381206954096569.JavaMail.coremail@bj163app53.163.com>
Message-ID: <39600.147.122.5.79.1206971515.squirrel@webmail.sissa.it>


> ATOMIC_SPECIES
>     O   16.00000  H_US.van
>     H    1.00000  O_US.van

This may be the reason for your problem.
You probably have used pseudopotential of Hydrogen for Oxigen and vice versa.
Viet
SISSA, Trieste.


----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
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From egk at gatech.edu  Mon Mar 31 17:27:59 2008
From: egk at gatech.edu (EG Kim)
Date: Mon, 31 Mar 2008 11:27:59 -0400
Subject: [Pw_forum] lsign = .true.
In-Reply-To: <mailman.1.1206688584.31478.pw_forum@pwscf.org>
References: <mailman.1.1206688584.31478.pw_forum@pwscf.org>
Message-ID: <1206977279.47f102ffb68a7@webmail.mail.gatech.edu>

Dear Andrea,

Thank you very much for the reply.  I'll try it with the CVS version before
bothering you with the input file.

Best regards,

EG

>
> Message: 1
> Date: Thu, 27 Mar 2008 18:07:53 +0100
> From: Dal Corso Andrea <dalcorso at sissa.it>
> Subject: Re: [Pw_forum] lsign = .true.
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1206637673.3250.68.camel at dhpc-5-11.sissa.it>
> Content-Type: text/plain
>
> Thank you for reporting this. I have actually found a problem that might
> appear in some cases in a parallel machine when lsign=.true.. This
> problem is now corrected in the cvs version. From the partial input you
> provided it is not possible to understand if this problem actually
> occurs in your case. Please provide a 'complete' input or a simpler but
> 'complete' input that shows the problem (... or try with the cvs version
> yourself).
>
> Hope this helps,
>
> Andrea
>
>
> On Wed, 2008-03-26 at 14:31 -0400, EG Kim wrote:
> > Dear Colleagues,
> >
> > I am trying to get the wavefunction pattern, sign(psi)|psi|^2, of a band at
> the
> > Gamma-point, using v3.2.3.  pp.x runs fine without 'lsign = .true.', but
> with
> > 'lsign' on, the program stops with the following message in the CRASH file:
> >
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >     task #        33
> >      from local_dos : error #         1
> >      zero wavefunction
> >
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > In the preceding pw.x (bands) run with 'wf_collect = .true.', I did
> calculate at
> > the G-point (I checked the '[].save/K00001' directory to confirm that
> 'evc.dat'
> > exists).  (See attached input files.)  I also tried to run pp.x in the
> presence
> > of temporary *.wfc files (and by defining 'outdir' explicitly), but none of
> them
> > worked.  May I kindly ask for help?
> >
> > Regards,
> >
> > EG Kim
> >
> > 'bands' run input
> -------------------------------------------------------------
> >
> > &control
> >   calculation = 'bands'
> >   pseudo_dir = '.......'
> >   prefix = 'test'
> >   wf_collect = .true.
> > /
> > &system
> >   ibrav = 14
> >   a = 11.15402
> >   b = 16.56278
> >   c = 3.90742
> >   cosbc = 0.0
> >   cosac = -0.0728848422
> >   cosab = 0.0
> >   nat = 48
> >   ntyp = 2
> >   ecutwfc = 25.0
> >   ecutrho = 200.0
> >   nbnd = 146
> > /
> > &electrons
> >   conv_thr = 1.0D-8
> >   diago_full_acc = .true.
> > /
> > K_POINTS
> >   1
> >    0.0000000   0.0000000   0.0000000   1
> >
> > ATOMIC_SPECIES
> >
> > pp run input
> ------------------------------------------------------------------
> >
> > &inputpp
> >   plot_num = 7
> >   kpoint = 1
> >   kband = 112
> >   lsign = .true.
> >   prefix = 'test'
> >   filplot = 'test.mo'
> > /
> > &plot
> >   iflag = 3
> >   output_format = 6
> >   fileout = 'test.cube'
> > /
> >
> >
>
-------------------------------------------------------------------------------

--
+ -
| E.-G. Kim, Ph.D.
| School of Chemistry and Biochemistry
| 901 Atlantic Drive NW
| Georgia Institute of Technology
| Atlanta, GA 30332-0001
| U.S.A.
+ -
| +1.215.327.7315
| egk at gatech.edu
+ -

From willykohn at gmail.com  Mon Mar 31 19:57:27 2008
From: willykohn at gmail.com (willy kohn)
Date: Mon, 31 Mar 2008 13:57:27 -0400
Subject: [Pw_forum] hartree potential
Message-ID: <8a1b6d820803311057q54d5543ah4da34a745e727a51@mail.gmail.com>

Hi, every one:

I'm new to the field of DFT self-consistent calculation and now reading the
pwscf code. I have been very puzzled for awhile on the calculation of the
hartree potential which is in the subroutine 'v_h' of file 'v_of_rho.f90'.
In the literature, v_hartree(G) = rho(G)/G^2, but in the subroutine, it
seems v_hartree(G) = |rho(G)|^2/G^2.

Anyone can tell me what is going on here? Did I understand the formula
correctly?


Best,

Wei
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From nedward at MIT.EDU  Mon Mar 31 20:14:56 2008
From: nedward at MIT.EDU (Nicholas E. Singh-Miller)
Date: Mon, 31 Mar 2008 14:14:56 -0400
Subject: [Pw_forum] hartree potential
In-Reply-To: <8a1b6d820803311057q54d5543ah4da34a745e727a51@mail.gmail.com>
References: <8a1b6d820803311057q54d5543ah4da34a745e727a51@mail.gmail.com>
Message-ID: <1206987296.6897.8.camel@runjun.mit.edu>

Hi Wei,

from v_of_rho.f90
...
     !
     ehart = ehart + ( rgtot_re**2 + rgtot_im**2 ) * fac
     !
     aux1(1,ig) = rgtot_re * fac
     aux1(2,ig) = rgtot_im * fac
     !
...

the potential in Fourier space is being stored in the array "aux1".   

"ehart" is the Hartree energy term that is later used in the
determination of "etot":

etot    = eband + ( etxc - etxcc ) + ewld + ehart + deband + demet

hope that helps,

Nick

On Mon, 2008-03-31 at 13:57 -0400, willy kohn wrote:
> Hi, every one:
> 
> I'm new to the field of DFT self-consistent calculation and now
> reading the pwscf code. I have been very puzzled for awhile on the
> calculation of the hartree potential which is in the subroutine 'v_h'
> of file 'v_of_rho.f90'. In the literature, v_hartree(G) = rho(G)/G^2,
> but in the subroutine, it seems v_hartree(G) = |rho(G)|^2/G^2. 
> 
> Anyone can tell me what is going on here? Did I understand the formula
> correctly?
> 
> 
> Best,
> 
> Wei
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
*****************************************
Nicholas E. Singh-Miller
Ph.D. Candidate
Prof. Marzari Group (quasiamore.mit.edu)
Materials Science and Engineering
Massachusetts Institute of Technology
13-4066
(617)324-0372
*****************************************


From willykohn at gmail.com  Mon Mar 31 22:58:45 2008
From: willykohn at gmail.com (willy kohn)
Date: Mon, 31 Mar 2008 16:58:45 -0400
Subject: [Pw_forum] hartree potential
In-Reply-To: <1206987296.6897.8.camel@runjun.mit.edu>
References: <8a1b6d820803311057q54d5543ah4da34a745e727a51@mail.gmail.com>
	<1206987296.6897.8.camel@runjun.mit.edu>
Message-ID: <8a1b6d820803311358k22d1e91al65f0c5d02ed9cdd1@mail.gmail.com>

Thank you nick, that saves me.

On Mon, Mar 31, 2008 at 2:14 PM, Nicholas E. Singh-Miller <nedward at mit.edu>
wrote:

> Hi Wei,
>
> from v_of_rho.f90
> ...
>     !
>     ehart = ehart + ( rgtot_re**2 + rgtot_im**2 ) * fac
>     !
>     aux1(1,ig) = rgtot_re * fac
>     aux1(2,ig) = rgtot_im * fac
>     !
> ...
>
> the potential in Fourier space is being stored in the array "aux1".
>
> "ehart" is the Hartree energy term that is later used in the
> determination of "etot":
>
> etot    = eband + ( etxc - etxcc ) + ewld + ehart + deband + demet
>
> hope that helps,
>
> Nick
>
> On Mon, 2008-03-31 at 13:57 -0400, willy kohn wrote:
> > Hi, every one:
> >
> > I'm new to the field of DFT self-consistent calculation and now
> > reading the pwscf code. I have been very puzzled for awhile on the
> > calculation of the hartree potential which is in the subroutine 'v_h'
> > of file 'v_of_rho.f90'. In the literature, v_hartree(G) = rho(G)/G^2,
> > but in the subroutine, it seems v_hartree(G) = |rho(G)|^2/G^2.
> >
> > Anyone can tell me what is going on here? Did I understand the formula
> > correctly?
> >
> >
> > Best,
> >
> > Wei
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> --
> *****************************************
> Nicholas E. Singh-Miller
> Ph.D. Candidate
> Prof. Marzari Group (quasiamore.mit.edu)
> Materials Science and Engineering
> Massachusetts Institute of Technology
> 13-4066
> (617)324-0372
> *****************************************
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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From bogus@does.not.exist.com  Thu Mar 13 12:22:22 2008
From: bogus@does.not.exist.com ()
Date: Thu, 13 Mar 2008 11:22:22 -0000
Subject: No subject
Message-ID: <mailman.0.1207078698.10260.pw_forum@pwscf.org>

Dear Karoly,

Finally I figured out what's going on. The problem was that IBM xlf compiler doesn't like the ending &end in your input file charge.in, that's why it reports the error code 90 for its read statement, so that projwfc.x exited with error message:
      from projwfc : error #        90
      reading inputpp namelist

So on bassi the namelist input file, e.g., your charge.in file, should look like:

&INPUTPP
prefix='5ring_9L_NoTerm',
outdir='/scratch/scratchdirs/nemeth/5ring_9L_NoTerm_AF_ST-C6-neutralized/',
DeltaE=0.01,ngauss=1
/

instead of

&INPUTPP
prefix='5ring_9L_NoTerm',
outdir='/scratch/scratchdirs/nemeth/5ring_9L_NoTerm_AF_ST-C6-neutralized/',
DeltaE=0.01,ngauss=1
&end

But as you have noticed, pgi compiler was fine with &end for the namelist input.

Regards,
Zhengji

For more details, please make a look at the syntax description about namelist for IBM xlf fortran:
http://www.nersc.gov/vendor_docs/ibm/
then click the link
Language Reference [ v9 (PDF) ]

page:228 Namelist Input


for PGI

http://www.nersc.gov/nusers/systems/franklin/vendor_manuals.php/
and then click the link

PGI Fortran Reference
page: 168


Question Reference #080322-000014
---------------------------------------------------------------
  Platform Level 1: Bassi
  Category Level 1: Software
      Date Created: 03/22/2008 14:55
      Last Updated: 04/01/2008 10:18
            Status: Closed
NERSC Staff Owner: Zhengji Zhao
           SPR/PMR:
           Expires:


************************************************************
NERSC User Services     consult at nersc.gov     1-800-66-NERSC
On-Line Help Desk:  http://help.nersc.gov/
[---001:002039:53636---]

---------------------------------------------------------------------------

On Wed, 19 Mar 2008, Axel Kohlmeyer wrote:

> On Wed, 19 Mar 2008, Karoly Nemeth wrote:
>
> KN>
> KN> Guys,
>
> karoly,
>
> KN> I am trying to calculate atomic charges from an nspin=2 calculation
> KN> using projwfc.
>
> KN> I am using an input template that used to work with an older version
> KN> of projwfc on another platform.
> KN> Now it sends the message
> KN>
> KN> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> KN>       from projwfc : error #        90
> KN>       reading inputpp namelist
> KN>
> KN> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> well, that obviously means that your inputpp namelist
> does not conform anymore to the current code. please
> have a look at the documentation and see which flag
> is incorrect. back- and forward compatibility is not
> guaranteed between different versions (you didn't specify
> how far those two versions were apart, btw).
>
> KN>
> KN> I am using the same number of processors as what I used for the pw.x
> KN> calculation.
> KN>
> KN> The input file to projwfc was:
> KN> &INPUTPP
> KN>        prefix='5ring_9L_NoTerm',
> KN>        outdir='/scratch/scratchdirs/nemeth/5ring_9L_NoTerm_AF_ST',
> KN>        DeltaE=0.01
> KN> &end
>
> i would put my money on the DeltaE keyword being no longer supported...
>
> cheers,
>   axel.
>
> KN>
> KN> I would greatly appreciate any help with this issue. I tried to quickly find
> KN> the meaning of "error #        90" but did not get to it yet.
> KN>
> KN> Thanks:
> KN>
> KN> Karoly
> KN>
> KN> _______________________________________________
> KN> Pw_forum mailing list
> KN> Pw_forum at pwscf.org
> KN> http://www.democritos.it/mailman/listinfo/pw_forum
> KN>
>
>

-- 
***********************************************************************
Karoly Nemeth, Ph.D.
Argonne National Laboratory
9700 S. Cass Ave. Argonne, IL 60439.
Advanced Photon Source
Accelerator Physics Group
Building 401, Room B2200
Tel. 630-252-5813
Fax: 630-252-4732
***********************************************************************