From eyvaz_isaev at yahoo.com  Sun May  1 15:34:52 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sun, 1 May 2005 06:34:52 -0700 (PDT)
Subject: [Pw_forum] Structural relaxation
In-Reply-To: 6667
Message-ID: <20050501133452.45778.qmail@web60325.mail.yahoo.com>

Hi Marcos,

> What sort of algorithm is used for the vc-relax?  
 
For vc-relax calculations INPUT_PW states that there
are 2 possible dynamics you can use:

1) 'damp-pr': damped (Beeman) dynamics of the
Parrinello-Raman extended lagrangian
2) 'damp-w':  damped (Beeman) dynamics of the new
Wentzcovitch extended lagrangian

> is it  some sort of md algorithm?
Yes, I think so. You can read more in Marx & Hutter's
textbook (see www.cpmd.org). For more references see
refman.tex in /Doc.

Bests,
Eyvaz.


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From sunsr at ihep.ac.cn  Mon May  2 05:36:31 2005
From: sunsr at ihep.ac.cn (Shaorui Sun)
Date: Mon, 2 May 2005 11:36:31 +0800
Subject: [Pw_forum] question about the Zn pseudopotential
Message-ID: <200505020315.j423FaMp012035@mail.ihep.ac.cn>

Dear all:
     I try to produce the Zn pseudopotential. and the input file for ld1 is as follows:
 &input
     title='Zn',
     zed=30.0,
     rel=1,
     beta=0.5,
     rlderiv=2.4,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.02d0,
     nld=3,
     config='[Ar] 3d10 4s2 4p0',
     iswitch=3,
     dft='LDA',
 /
 &test
    pseudotype=2,
    nconf=1,
 / 
3
4S  1  0  2.00  0.00  2.30  2.30  1
4P  2  1  0.00  0.00  2.30  2.30  1
3D  3  2 10.00  0.00  2.30  2.30  1 
 &inputp
   lloc=2,
   file_pseudopw='/home/wien2k/espresso/propseu/Zn.mt',
   zval=2.d0,
    tm=.true.
 /
3
4S  1  0  2.00  0.00  2.30  2.30
4P  2  1  0.00  0.00  2.30  2.30
3D  3  2 10.00  0.15  2.30  2.30
----------------------------------------------       
***********************************************************************


but the ld1 program runs without stopping,and the output informations as follows:
*********************************************************************
   program ld1 starts. version 20-May-04
     today is 24Apr2005 at 12:12:48 

     -------------------- All-electron run ------------------------------

     Zn                                                                         
     scalar relativistic calculation

     atomic number is 30.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1201 r(mesh) =  99.36527 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ryd)         e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -698.7683      -349.3841     -9507.3013
     2 0     2S 1( 2.00)       -84.9778       -42.4889     -1156.1912
     2 1     2P 1( 6.00)       -73.7532       -36.8766     -1003.4715
     3 0     3S 1( 2.00)        -9.4537        -4.7269      -128.6258
     3 1     3P 1( 6.00)        -6.1196        -3.0598       -83.2614
     3 2     3D 1(10.00)        -0.7660        -0.3830       -10.4221
     4 0     4S 1( 2.00)        -0.4576        -0.2288        -6.2257
     4 1     4P 1( 0.00)        -0.0907        -0.0454        -1.2341

     eps = 5.3E-15  iter = 17
 
     Etot =   -3586.632153 Ry,   -1793.316077 Ha,  -48798.999750 eV

     Ekin =    3642.289263 Ry,    1821.144631 Ha,   49556.259254 eV
     Encl =   -8648.418320 Ry,   -4324.209160 Ha, -117668.649973 eV
     Eh   =    1557.020742 Ry,     778.510371 Ha,   21184.512815 eV
     Exc  =    -137.523839 Ry,     -68.761919 Ha,   -1871.121846 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Epseu=       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0504  <r2> =    0.0034  r(max) =   0.0329
     s(1S/2S) = -0.004323
     s(1S/3S) = -0.001612
     s(1S/4S) = -0.000384
     s(2S/2S) =  1.000000  <r> =   0.2266  <r2> =    0.0606  r(max) =   0.1894
     s(2S/3S) = -0.000937
     s(2S/4S) = -0.000219
     s(2P/2P) =  1.000000  <r> =   0.1985  <r2> =    0.0483  r(max) =   0.1513
     s(2P/3P) = -0.000748
     s(2P/4P) = -0.000107
     s(3S/3S) =  1.000000  <r> =   0.6823  <r2> =    0.5385  r(max) =   0.5908
     s(3S/4S) = -0.000128
     s(3P/3P) =  1.000000  <r> =   0.7141  <r2> =    0.6034  r(max) =   0.5908
     s(3P/4P) = -0.000066
     s(3D/3D) =  1.000000  <r> =   0.9120  <r2> =    1.1335  r(max) =   0.5620
     s(4S/4S) =  1.000000  <r> =   2.6302  <r2> =    8.1216  r(max) =   2.0882
     s(4P/4P) =  1.000000  <r> =   4.1466  <r2> =   21.1002  r(max) =   3.0383

     -------------------- End of All-electron run ----------------------


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


      Generating local potential, lloc=    2


      Wfc   4S  rcut= 2.150  Using Troullier-Martins method 
      This function has    0 nodes for 0 < r <    2.168


      Wfc   4P  rcut= 2.150  Using Troullier-Martins method 
      This function has    0 nodes for 0 < r <    2.168
 solution not found in ascheqps

     ------------ End of pseudopotential generation --------------------

     -------------------- All-electron run ------------------------------

     Zn                                                                         
     scalar relativistic calculation

     atomic number is 30.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1201 r(mesh) =  99.36527 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ryd)         e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -698.7683      -349.3841     -9507.3013
     2 0     2S 1( 2.00)       -84.9778       -42.4889     -1156.1912
     2 1     2P 1( 6.00)       -73.7532       -36.8766     -1003.4715
     3 0     3S 1( 2.00)        -9.4537        -4.7269      -128.6258
     3 1     3P 1( 6.00)        -6.1196        -3.0598       -83.2614
     3 2     3D 1(10.00)        -0.7660        -0.3830       -10.4221
     4 0     4S 1( 2.00)        -0.4576        -0.2288        -6.2257
     4 1     4P 1( 0.00)        -0.0907        -0.0454        -1.2341

     eps = 5.3E-15  iter = 17
 
     Etot =   -3586.632153 Ry,   -1793.316077 Ha,  -48798.999750 eV

     Ekin =    3642.289263 Ry,    1821.144631 Ha,   49556.259254 eV
     Encl =   -8648.418320 Ry,   -4324.209160 Ha, -117668.649973 eV
     Eh   =    1557.020742 Ry,     778.510371 Ha,   21184.512815 eV
     Exc  =    -137.523839 Ry,     -68.761919 Ha,   -1871.121846 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Epseu=       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0504  <r2> =    0.0034  r(max) =   0.0329
     s(1S/2S) = -0.004323
     s(1S/3S) = -0.001612
     s(1S/4S) = -0.000384
     s(2S/2S) =  1.000000  <r> =   0.2266  <r2> =    0.0606  r(max) =   0.1894
     s(2S/3S) = -0.000937
     s(2S/4S) = -0.000219
     s(2P/2P) =  1.000000  <r> =   0.1985  <r2> =    0.0483  r(max) =   0.1513
     s(2P/3P) = -0.000748
     s(2P/4P) = -0.000107
     s(3S/3S) =  1.000000  <r> =   0.6823  <r2> =    0.5385  r(max) =   0.5908
     s(3S/4S) = -0.000128
     s(3P/3P) =  1.000000  <r> =   0.7141  <r2> =    0.6034  r(max) =   0.5908
     s(3P/4P) = -0.000066
     s(3D/3D) =  1.000000  <r> =   0.9120  <r2> =    1.1335  r(max) =   0.5620
     s(4S/4S) =  1.000000  <r> =   2.6302  <r2> =    8.1216  r(max) =   2.0882
     s(4P/4P) =  1.000000  <r> =   4.1466  <r2> =   21.1002  r(max) =   3.0383

     -------------------- End of All-electron run ----------------------


     -------------- Testing the pseudopotential ------------------------

 Try bisec  -11.0432303256025       0.201303338090157     
 Try bisec  -11.0432303256025       -9.85375857621207     
 Try bisec  -11.0432303256025       -9.87708255169033     
 Try bisec  -11.0432303256025       -9.89994919431604     
 Try bisec  -11.0432303256025       -9.92236747140009     
 Try bisec  -11.0432303256025       -9.94434617442370     
 Try bisec  -11.0432303256025       -9.96589392248599     
 Try bisec  -11.0432303256025       -9.98701916568438     
 Try bisec  -11.0432303256025       -10.0077301884279     
 Try bisec  -11.0432303256025       -10.0280351126862     
 Try bisec  -11.0432303256025       -10.0479419011747     
 Try bisec  -11.0432303256025       -10.0674583604773     
 Try bisec  -11.0432303256025       -10.0865921441072     
 Try bisec  -11.0432303256025       -10.1053507555091     
 Try bisec  -11.0432303256025       -10.1237415510011   
***************************************************************
Who could give me some direction, or suggestion?
  


Best Regards!
                        S. R. Sun
---------------------------------------------
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
P. O. Box 918, 100049 Beijing
P. R. China
Tel: 0086+10 88236710
email:sunsr at ihep.ac.cn



From a_ivanov at td.lpi.ru  Mon May  2 12:17:35 2005
From: a_ivanov at td.lpi.ru (Andrey V. Ivanov)
Date: Mon, 2 May 2005 14:17:35 +0400
Subject: [Pw_forum] error in phonon calculation
Message-ID: <20050502101735.M21152@td.lpi.ru>

Dear PWSCF users,

When I calculated phonon spectrum in Ca for phonon DOS,I have a error in 
some points:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%
     from phq_init : error #         1
     wrong order of k points
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%
This error appears when I calculate ph-file. I calculate phonon spectrum in 
automatic generate points for mesh 8 8 8  0 0 0. And in some points I have 
this error, but in others points this error did'nt appear.
Please, help me


From giannozz at nest.sns.it  Mon May  2 13:24:17 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 2 May 2005 13:24:17 +0200 (CEST)
Subject: [Pw_forum] question about the Zn pseudopotential
In-Reply-To: <200505020315.j423FaMp012035@mail.ihep.ac.cn>
References: <200505020315.j423FaMp012035@mail.ihep.ac.cn>
Message-ID: <Pine.LNX.4.58.0505021321090.982@cibs17.sns.it>

On Mon, 2 May 2005, Shaorui Sun wrote:

>  &inputp
>    lloc=2,
>    file_pseudopw='/home/wien2k/espresso/propseu/Zn.mt',
>    zval=2.d0,

2 valence electrons

>     tm=.true.
>  /
> 3
> 4S  1  0  2.00  0.00  2.30  2.30
> 4P  2  1  0.00  0.00  2.30  2.30
> 3D  3  2 10.00  0.15  2.30  2.30

2+0+10=12 valence electrons

Paolo


From eyvaz_isaev at yahoo.com  Mon May  2 13:30:56 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 2 May 2005 04:30:56 -0700 (PDT)
Subject: [Pw_forum] error in phonon calculation
In-Reply-To: 6667
Message-ID: <20050502113056.90419.qmail@web60311.mail.yahoo.com>

Dear Andrey,

More likely, the error arises before phonon DOS
calculations. Please check your nscf out file. This
kind of error is due to unfinished nscf calculation.
Probably you have an error like "info =/= 0". Some
time ago I did the same calculations for Ca and met no
error.

Bests,
Eyvaz.
 
--- "Andrey V. Ivanov" <a_ivanov at td.lpi.ru> wrote:
> Dear PWSCF users,
> 
> When I calculated phonon spectrum in Ca for phonon
> DOS,I have a error in 
> some points:
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %
>      from phq_init : error #         1
>      wrong order of k points
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%
> This error appears when I calculate ph-file. I
> calculate phonon spectrum in 
> automatic generate points for mesh 8 8 8  0 0 0. And
> in some points I have 
> this error, but in others points this error did'nt
> appear.
> Please, help me
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

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From giannozz at nest.sns.it  Mon May  2 13:51:36 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 2 May 2005 13:51:36 +0200 (CEST)
Subject: [Pw_forum] davidson without overlap
In-Reply-To: <1114695657.1052.11.camel@gurosai.polytechnique.fr>
References: <20050421053747.19386.41850.Mailman@democritos.sissa.it>
 <1114695657.1052.11.camel@gurosai.polytechnique.fr>
Message-ID: <Pine.LNX.4.58.0505021333480.982@cibs17.sns.it>

On Thu, 28 Apr 2005, Virginie Quequet wrote:

> In previous version of PWSCF (1.2.0), it was possible to choose
> diagonalization = david_nooverlap. I wonder why it is no longer possible,
> do this method cause particular problem?

no, but it didn't have any advantage on davidson diagonalization with
overlap, that works also for ultrasoft pseudopotentials, so finally we
retained only one version (the difference is whether you generate a
subspace with orthonormalized correction vectors and the current estimated
wavefunctions, and diagonalize with conventional diagonalization; or
whether you use unnormalized correction vectors instead and diagonalize
with an overlap matrix)

Paolo


From zhupwscf at yahoo.com.cn  Mon May  2 18:13:16 2005
From: zhupwscf at yahoo.com.cn (=?gb2312?q?=C1=D9=20=D7=A1?=)
Date: Tue, 3 May 2005 00:13:16 +0800 (CST)
Subject: [Pw_forum] error-but nothing
Message-ID: <20050502161316.36833.qmail@web15507.mail.cnb.yahoo.com>

Dear everyone:
      I'm a new user of pwscf,  I use the fhi98pp  pseudopotential ,but there is an error 136, and say nothing, I user other  pseudopotential ,it's the same error. I don't know what's wrong.
 
 
Best regards!




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From eyvaz_isaev at yahoo.com  Mon May  2 19:01:55 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 2 May 2005 10:01:55 -0700 (PDT)
Subject: [Pw_forum] error-but nothing
In-Reply-To: 6667
Message-ID: <20050502170155.81909.qmail@web60317.mail.yahoo.com>

Hello,

It means that it does not depend on PsP, at least. 
I suggest, nobody will be able to say something 
until you send your ouput file.

Bests,
Eyvaz.
 
--- &#1041;&#1065; &#1063;&#1038;
<zhupwscf at yahoo.com.cn> wrote:
> Dear everyone:
>       I'm a new user of pwscf,  I use the fhi98pp 
> pseudopotential ,but there is an error 136, and say
> nothing, I user other  pseudopotential ,it's the
> same error. I don't know what's wrong.
>  
>  
> Best regards!
> 
> 
> 
> 
> ---------------------------------
> Do You Yahoo!?
> &#1063;&#1118;&#1030;&#1073;&#1050;&#1040;&#1029;&#1079;&#1058;?&#1041;&#1095;&#1046;?&#1062;&#1050;?&#1044;&#1057;&#1045;?&#1118;&#1043;&#1074;?&#1057;?&#1079;&#1059;&#1050;

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From mousumi at jncasr.ac.in  Tue May  3 10:13:19 2005
From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly)
Date: Tue, 3 May 2005 13:43:19 +0530 (IST)
Subject: [Pw_forum] Co crystal calculation
In-Reply-To: <20050430184308.58813.qmail@web60318.mail.yahoo.com>
References: 6667 <20050430184308.58813.qmail@web60318.mail.yahoo.com>
Message-ID: <59921.202.41.111.151.1115107999.squirrel@202.41.111.151>

Hi all,

          I am trying to do Cobalt crystal relaxation calculation with
PWSCF. the unit cell is hexagonal and there are 2 atoms/cell. In
the pseudopotential, Z=9.000000, So, total no of atoms/
cell=18.0000.

          I am using nspin=2. Cobalt is ferromagnetic. But, due to even
number of electrons per unit cell, final magnetization is coming
out to be zero which is physically unacceptable!

          Can you please help me to get rid of this problem? Here is my
input file--

                                     best regards,  mousumi

 &control
    calculation='relax'
    restart_mode='from_scratch',
    tstress = .true.,
    prefix='Co_GGA',
    pseudo_dir = '/export/mousumi/PWscf_GUI_cat3/pseudo/',
    outdir='/export/mousumi/PWscf_GUI_cat3/acetic_acid_comps/Co_GGA/tmp//'
/
 &system
                     ibrav = 4,
                     celldm(1) =  4.74480009,celldm(3)=  1.60000002,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 30.00000  ,
                     ecutrho = 180.00000 ,
                       nosym = .false. ,
                        nbnd = 19,
                       nelec = 18.00,
                       nspin = 2 ,
                       starting_magnetization = 1.0 ,
               occupations = 'smearing' ,
                     degauss = 0.003 ,
                    smearing = 'methfessel-paxton' ,                      
          lda_plus_u = .false. ,
 /
 &ELECTRONS
            electron_maxstep = 150,
                    conv_thr = 1.0d-8 ,
                 mixing_beta = 0.6 ,
 /
 &IONS
                     upscale = 10.0 ,
 /
ATOMIC_SPECIES
  Co    58.93    Co_pbe_ps.uspp.UPF
ATOMIC_POSITIONS crystal
Co        0.0000000   0.0000000   0.00000000
Co        0.5000000   0.5000000   0.00000000
K_POINTS automatic
7 7 7 -6 -6 -6




From mousumi at jncasr.ac.in  Tue May  3 10:46:43 2005
From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly)
Date: Tue, 3 May 2005 14:16:43 +0530 (IST)
Subject: [Fwd: [Pw_forum] Co crystal calculation]
Message-ID: <38307.202.41.111.151.1115110003.squirrel@202.41.111.151>

Dear All,

      Sorry,     in my last mail, I wanted to say--

      total no of electrons/cell= 18.000

And, at the end of the input file, I was using wrong atomic positions.
It should be-

ATOMIC_POSITIONS crystal
Co        0.0000000   0.0000000   0.00000000
Co        0.6666667   0.3333333   0.50000000

        And with this, the problem seems to be solved.

                                     regards,   mousumi.


---------------------------- Original Message ----------------------------
Subject: [Pw_forum] Co crystal calculation
From:    "Mousumi Upadhyay Kahaly" <mousumi at jncasr.ac.in>
Date:    Tue, May 3, 2005 1:43 pm
To:      pw_forum at pwscf.org
--------------------------------------------------------------------------

Hi all,

          I am trying to do Cobalt crystal relaxation calculation with
PWSCF. the unit cell is hexagonal and there are 2 atoms/cell. In
the pseudopotential, Z=9.000000, So, total no of atoms/
cell=18.0000.

          I am using nspin=2. Cobalt is ferromagnetic. But, due to even
number of electrons per unit cell, final magnetization is coming
out to be zero which is physically unacceptable!

          Can you please help me to get rid of this problem? Here is my
input file--

                                     best regards,  mousumi

 &control
    calculation='relax'
    restart_mode='from_scratch',
    tstress = .true.,
    prefix='Co_GGA',
    pseudo_dir = '/export/mousumi/PWscf_GUI_cat3/pseudo/',
    outdir='/export/mousumi/PWscf_GUI_cat3/acetic_acid_comps/Co_GGA/tmp//'
/
 &system
                     ibrav = 4,
                     celldm(1) =  4.74480009,celldm(3)=  1.60000002,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 30.00000  ,
                     ecutrho = 180.00000 ,
                       nosym = .false. ,
                        nbnd = 19,
                       nelec = 18.00,
                       nspin = 2 ,
                       starting_magnetization = 1.0 ,
               occupations = 'smearing' ,
                     degauss = 0.003 ,
                    smearing = 'methfessel-paxton' ,
          lda_plus_u = .false. ,
 /
 &ELECTRONS
            electron_maxstep = 150,
                    conv_thr = 1.0d-8 ,
                 mixing_beta = 0.6 ,
 /
 &IONS
                     upscale = 10.0 ,
 /
ATOMIC_SPECIES
  Co    58.93    Co_pbe_ps.uspp.UPF
ATOMIC_POSITIONS crystal
Co        0.0000000   0.0000000   0.00000000
Co        0.5000000   0.5000000   0.00000000
K_POINTS automatic
7 7 7 -6 -6 -6


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Pw_forum at pwscf.org
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From eyvaz_isaev at yahoo.com  Tue May  3 13:09:11 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 3 May 2005 04:09:11 -0700 (PDT)
Subject: [Fwd: [Pw_forum] Co crystal calculation]
In-Reply-To: 6667
Message-ID: <20050503110911.27028.qmail@web60318.mail.yahoo.com>

Hi,

Actually, I did not understand k_points shift.
INPUT_PW states that k1,k2,k3 must be 0 (no shift) or
1 (offset by half a grid step).

You can consider Co atoms as a different ones, i.e. 2
atoms, and 2 types. Hopefully you know what you should
change in this case.

degauss you used looks very small. Because you
calculate just total energy you can try also
tetrahedra for integrating over the BZ.

Best regards,
Eyvaz.

 
--- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
wrote:
> Dear All,
> 
>       Sorry,     in my last mail, I wanted to say--
> 
>       total no of electrons/cell= 18.000
> 
> And, at the end of the input file, I was using wrong
> atomic positions.
> It should be-
> 
> ATOMIC_POSITIONS crystal
> Co        0.0000000   0.0000000   0.00000000
> Co        0.6666667   0.3333333   0.50000000
> 
>         And with this, the problem seems to be
> solved. 
> 
>                                      regards,  
> mousumi.
> 
> 
> ---------------------------- Original Message
> ----------------------------
> Subject: [Pw_forum] Co crystal calculation
> From:    "Mousumi Upadhyay Kahaly"
> <mousumi at jncasr.ac.in>
> Date:    Tue, May 3, 2005 1:43 pm
> To:      pw_forum at pwscf.org
>
--------------------------------------------------------------------------
> 
> Hi all,
> 
>           I am trying to do Cobalt crystal
> relaxation calculation with
> PWSCF. the unit cell is hexagonal and there are 2
> atoms/cell. In
> the pseudopotential, Z=9.000000, So, total no of
> atoms/
> cell=18.0000.
> 
>           I am using nspin=2. Cobalt is
> ferromagnetic. But, due to even
> number of electrons per unit cell, final
> magnetization is coming
> out to be zero which is physically unacceptable!
> 
>           Can you please help me to get rid of this
> problem? Here is my
> input file--
> 
>                                      best regards, 
> mousumi
> 
>  &control
>     calculation='relax'
>     restart_mode='from_scratch',
>     tstress = .true.,
>     prefix='Co_GGA',
>     pseudo_dir =
> '/export/mousumi/PWscf_GUI_cat3/pseudo/',
>    
>
outdir='/export/mousumi/PWscf_GUI_cat3/acetic_acid_comps/Co_GGA/tmp//'
> /
>  &system
>                      ibrav = 4,
>                      celldm(1) = 
> 4.74480009,celldm(3)=  1.60000002,
>                          nat = 2,
>                         ntyp = 1,
>                      ecutwfc = 30.00000  ,
>                      ecutrho = 180.00000 ,
>                        nosym = .false. ,
>                         nbnd = 19,
>                        nelec = 18.00,
>                        nspin = 2 ,
>                        starting_magnetization = 1.0
> ,
>                occupations = 'smearing' ,
>                      degauss = 0.003 ,
>                     smearing = 'methfessel-paxton' ,
>           lda_plus_u = .false. ,
>  /
>  &ELECTRONS
>             electron_maxstep = 150,
>                     conv_thr = 1.0d-8 ,
>                  mixing_beta = 0.6 ,
>  /
>  &IONS
>                      upscale = 10.0 ,
>  /
> ATOMIC_SPECIES
>   Co    58.93    Co_pbe_ps.uspp.UPF
> ATOMIC_POSITIONS crystal
> Co        0.0000000   0.0000000   0.00000000
> Co        0.5000000   0.5000000   0.00000000
> K_POINTS automatic
> 7 7 7 -6 -6 -6
> 
> 
> _______________________________________________
> 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 zhupwscf at yahoo.com.cn  Tue May  3 16:36:24 2005
From: zhupwscf at yahoo.com.cn (=?gb2312?q?=C1=D9=20=D7=A1?=)
Date: Tue, 3 May 2005 22:36:24 +0800 (CST)
Subject: [Pw_forum] error-but nothing
In-Reply-To: 6667
Message-ID: <20050503143624.71379.qmail@web15510.mail.cnb.yahoo.com>

Dear Eyvaz:
      I'm  grateful to you for helping me.
       There is not pseudopotential for Co atom except for fhi98pp pseudopotential of Co atom. The output file said nothing but just error 136,
 
Best regards!
Yours sincerely,
L.Zhu

Eyvaz Isaev <eyvaz_isaev at yahoo.com> ??:
Hello,

It means that it does not depend on PsP, at least. 
I suggest, nobody will be able to say something 
until you send your ouput file.

Bests,
Eyvaz.

--- ?? ?#1038;
wrote:
> Dear everyone:
> I'm a new user of pwscf, I use the fhi98pp 
> pseudopotential ,but there is an error 136, and say
> nothing, I user other pseudopotential ,it's the
> same error. I don't know what's wrong.
> 
> 
> Best regards!
> 
> 
> 
> 
> ---------------------------------
> Do You Yahoo!?
> ?#1118;#1030;???#1029;???#1041;???#1062;??#1044;???#1118;???#1057;?#1079;??

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From eyvaz_isaev at yahoo.com  Tue May  3 17:41:49 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 3 May 2005 08:41:49 -0700 (PDT)
Subject: [Pw_forum] error-but nothing
In-Reply-To: 6667
Message-ID: <20050503154149.42691.qmail@web60311.mail.yahoo.com>

Dear Zhu,

There is a "nearsightseeing" principle in condensed
matter physics. According to this principle I don't
see your output file, therefore, I do not feel (or
see) an error.

Bests,
Eyvaz.


--- &#1041;&#1065; &#1063;&#1038;
<zhupwscf at yahoo.com.cn> wrote:
> Dear Eyvaz:
>       I'm  grateful to you for helping me.
>        There is not pseudopotential for Co atom
> except for fhi98pp pseudopotential of Co atom. The
> output file said nothing but just error 136,
>  
> Best regards!
> Yours sincerely,
> L.Zhu
> 
> Eyvaz Isaev <eyvaz_isaev at yahoo.com>
&#1056;&#1169;?&#1040;:
> Hello,
> 
> It means that it does not depend on PsP, at least. 
> I suggest, nobody will be able to say something 
> until you send your ouput file.
> 
> Bests,
> Eyvaz.
> 
> --- ?&#1118;?? ?&#8470;#1038;
> wrote:
> > Dear everyone:
> > I'm a new user of pwscf, I use the fhi98pp 
> > pseudopotential ,but there is an error 136, and
> say
> > nothing, I user other pseudopotential ,it's the
> > same error. I don't know what's wrong.
> > 
> > 
> > Best regards!
> > 
> > 
> > 
> > 
> > ---------------------------------
> > Do You Yahoo!?
> >
>
?&#8470;#1118;#1030;?&#1058;???&#1038;#1029;?&#1065;?&#1169;?#1041;?&#1081;?&#1025;?#1062;???#1044;?&#1110;???#1118;???&#1059;?#1057;?#1079;????
> 
> __________________________________________________
> Do You Yahoo!?
> Tired of spam? Yahoo! Mail has the best spam
> protection around 
> http://mail.yahoo.com 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> ---------------------------------
> Do You Yahoo!?
> &#1063;&#1118;&#1030;&#1073;&#1050;&#1040;&#1029;&#1079;&#1058;?&#1041;&#1095;&#1046;?&#1062;&#1050;?&#1044;&#1057;&#1045;?&#1118;&#1043;&#1074;?&#1057;?&#1079;&#1059;&#1050;

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From emenendez at macul.ciencias.uchile.cl  Wed May  4 18:44:54 2005
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Wed, 4 May 2005 12:44:54 -0400 (CLT)
Subject: [Pw_forum] Doubt on pseudopotential
Message-ID: <Pine.LNX.4.58.0505041221220.23498@macul.ciencias.uchile.cl>

Hello,

Several elements of the 6th row have 4f elBectrons. Hence, I think that
the
valence wavefunctions calculated with plane waves should be orthogonal to
the core 4f orbitals, and an l=3 channel  must be included in the
pseudopotential (otherwise it is the local part). See, for instance, the
Pb pseudopotential

Generated using Vanderbilt code, version   7  3  5
Author: unknown    Generation date:   10    6 2004
Automatically converted from original format
    1        The Pseudo was generated with a Scalar-Relativistic
Calculation
  2.30000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
5D  5  2 10.00     10.00000000000      2.30000000000     -1.56457348858
6S  6  0  2.00     10.00000000000      2.50000000000     -0.90577247611
6P  6  1  2.00     10.00000000000      2.50000000000     -0.27269991105

I think it lacks a 5F nonlocal part, so to ensure orthogonality
with the core 4F orbitals. I also checks Tl, Au,Ta, and it is the same.
For this lack of an F channel there is surely a good reason.
Can someone explain me that reason, please?


Best regards
Eduardo

Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
?u?oa, Santiago
Chile
Phone: 56+2+678 74 11
http://fisica.ciencias.uchile.cl/~emenendez/


From phyliul at nus.edu.sg  Thu May  5 10:18:45 2005
From: phyliul at nus.edu.sg (Liu Lei)
Date: Thu, 5 May 2005 16:18:45 +0800
Subject: [Pw_forum] compiling problems of espresso-2.1.3 on IBM-rs6000???
Message-ID: <353B84412D651A43BA886B3EDCDB8B9A06A75A@MBOX03.stf.nus.edu.sg>

Dear all, 

 

I try to compile espresso-2.1.3 on IBM-rs6000, using "./configure
--disable-parallel"

 

 

And then I try example07.

The scf and nscf with pw.x is ok, but ph.x refused to work.

Here is error message of al.ph.out

"

bash-2.05a$ more al.ph.out

 

     Program PHONON    v.2.1.3  starts ...

     Today is  5May2005 at 16:11:29

 

     Ultrasoft (Vanderbilt) Pseudopotentials

 

     Reading file al.save ...

     read complete

 

     Reading file al.save ...

     read complete

 

     nbndx  =     6  nbnd   =     6  natomwfc =     9  npwx   =     125

     nelec  =    3.00 nkb   =     4  ngl    =      33

 ** ON ENTRY TO ZHPEV  PARAMETER NUMBER  1 HAD AN ILLEGAL VALUE

"

Does anyone know what happened here, and help me kindly?

 

 

Regards,

 

LIU, LEI

 

 

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From eyvaz_isaev at yahoo.com  Thu May  5 13:37:58 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 5 May 2005 04:37:58 -0700 (PDT)
Subject: [Pw_forum] compiling problems of espresso-2.1.3 on IBM-rs6000???
In-Reply-To: 6667
Message-ID: <20050505113758.86248.qmail@web60314.mail.yahoo.com>

Hi Liu,

It is a famous problem, and explained by Paolo why it
happens. So, if you use LAPACK library ftom IBM, then
put first -llapack flag. If you use
MYLIB=blas_and_lapack then put $(LIBOBJS) before
$(LIBS).

I would like also say thanks to the Espresso team who
managed to get a working Configure on IBM SP
computers.
 
Best regards,
Eyvaz.

--- Liu Lei <phyliul at nus.edu.sg> wrote:
> Dear all, 
> 
>  
> 
> I try to compile espresso-2.1.3 on IBM-rs6000, using
> "./configure
> --disable-parallel"
> 
>  
> 
>  
> 
> And then I try example07.
> 
> The scf and nscf with pw.x is ok, but ph.x refused
> to work.
> 
> Here is error message of al.ph.out
> 
> "
> 
> bash-2.05a$ more al.ph.out
> 
>  
> 
>      Program PHONON    v.2.1.3  starts ...
> 
>      Today is  5May2005 at 16:11:29
> 
>  
> 
>      Ultrasoft (Vanderbilt) Pseudopotentials
> 
>  
> 
>      Reading file al.save ...
> 
>      read complete
> 
>  
> 
>      Reading file al.save ...
> 
>      read complete
> 
>  
> 
>      nbndx  =     6  nbnd   =     6  natomwfc =    
> 9  npwx   =     125
> 
>      nelec  =    3.00 nkb   =     4  ngl    =     
> 33
> 
>  ** ON ENTRY TO ZHPEV  PARAMETER NUMBER  1 HAD AN
> ILLEGAL VALUE
> 
> "
> 
> Does anyone know what happened here, and help me
> kindly?
> 
>  
> 
>  
> 
> Regards,
> 
>  
> 
> LIU, LEI
> 
>  
> 
>  
> 
> 


		
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From sunsr at ihep.ac.cn  Thu May  5 16:16:53 2005
From: sunsr at ihep.ac.cn (Shaorui Sun)
Date: Thu, 5 May 2005 22:16:53 +0800
Subject: [Pw_forum] to Paolo Giannozzi
Message-ID: <200505051355.j45DtbMp003676@mail.ihep.ac.cn>

Dear Paolo Giannozzi:
     I have change the value of "zval" from 2 to 12,but the output information is still seems like that of last time which is shown as follows:
***************************************************
     program ld1 starts. version 20-May-04
     today is  5May2005 at 11:59:37 

     -------------------- All-electron run ------------------------------

     Zn                                                                         
     scalar relativistic calculation

     atomic number is 30.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1201 r(mesh) =  99.36527 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ryd)         e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -698.7683      -349.3841     -9507.3013
     2 0     2S 1( 2.00)       -84.9778       -42.4889     -1156.1912
     2 1     2P 1( 6.00)       -73.7532       -36.8766     -1003.4715
     3 0     3S 1( 2.00)        -9.4537        -4.7269      -128.6258
     3 1     3P 1( 6.00)        -6.1196        -3.0598       -83.2614
     3 2     3D 1(10.00)        -0.7660        -0.3830       -10.4221
     4 0     4S 1( 2.00)        -0.4576        -0.2288        -6.2257
     4 1     4P 1( 0.00)        -0.0907        -0.0454        -1.2341

     eps = 5.3E-15  iter = 17
 
     Etot =   -3586.632153 Ry,   -1793.316077 Ha,  -48798.999750 eV

     Ekin =    3642.289263 Ry,    1821.144631 Ha,   49556.259254 eV
     Encl =   -8648.418320 Ry,   -4324.209160 Ha, -117668.649973 eV
     Eh   =    1557.020742 Ry,     778.510371 Ha,   21184.512815 eV
     Exc  =    -137.523839 Ry,     -68.761919 Ha,   -1871.121846 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Epseu=       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0504  <r2> =    0.0034  r(max) =   0.0329
     s(1S/2S) = -0.004323
     s(1S/3S) = -0.001612
     s(1S/4S) = -0.000384
     s(2S/2S) =  1.000000  <r> =   0.2266  <r2> =    0.0606  r(max) =   0.1894
     s(2S/3S) = -0.000937
     s(2S/4S) = -0.000219
     s(2P/2P) =  1.000000  <r> =   0.1985  <r2> =    0.0483  r(max) =   0.1513
     s(2P/3P) = -0.000748
     s(2P/4P) = -0.000107
     s(3S/3S) =  1.000000  <r> =   0.6823  <r2> =    0.5385  r(max) =   0.5908
     s(3S/4S) = -0.000128
     s(3P/3P) =  1.000000  <r> =   0.7141  <r2> =    0.6034  r(max) =   0.5908
     s(3P/4P) = -0.000066
     s(3D/3D) =  1.000000  <r> =   0.9120  <r2> =    1.1335  r(max) =   0.5620
     s(4S/4S) =  1.000000  <r> =   2.6302  <r2> =    8.1216  r(max) =   2.0882
     s(4P/4P) =  1.000000  <r> =   4.1466  <r2> =   21.1002  r(max) =   3.0383

     -------------------- End of All-electron run ----------------------


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


      Generating local potential, lloc=    2


      Wfc   4S  rcut= 2.300  Using Troullier-Martins method 
      This function has    0 nodes for 0 < r <    2.279


      Wfc   4P  rcut= 2.300  Using Troullier-Martins method 
      This function has    0 nodes for 0 < r <    2.279
 solution not found in ascheqps

     ------------ End of pseudopotential generation --------------------

     -------------------- All-electron run ------------------------------

     Zn                                                                         
     scalar relativistic calculation

     atomic number is 30.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1201 r(mesh) =  99.36527 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ryd)         e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -698.7683      -349.3841     -9507.3013
     2 0     2S 1( 2.00)       -84.9778       -42.4889     -1156.1912
     2 1     2P 1( 6.00)       -73.7532       -36.8766     -1003.4715
     3 0     3S 1( 2.00)        -9.4537        -4.7269      -128.6258
     3 1     3P 1( 6.00)        -6.1196        -3.0598       -83.2614
     3 2     3D 1(10.00)        -0.7660        -0.3830       -10.4221
     4 0     4S 1( 2.00)        -0.4576        -0.2288        -6.2257
     4 1     4P 1( 0.00)        -0.0907        -0.0454        -1.2341

     eps = 5.3E-15  iter = 17
 
     Etot =   -3586.632153 Ry,   -1793.316077 Ha,  -48798.999750 eV

     Ekin =    3642.289263 Ry,    1821.144631 Ha,   49556.259254 eV
     Encl =   -8648.418320 Ry,   -4324.209160 Ha, -117668.649973 eV
     Eh   =    1557.020742 Ry,     778.510371 Ha,   21184.512815 eV
     Exc  =    -137.523839 Ry,     -68.761919 Ha,   -1871.121846 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Epseu=       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0504  <r2> =    0.0034  r(max) =   0.0329
     s(1S/2S) = -0.004323
     s(1S/3S) = -0.001612
     s(1S/4S) = -0.000384
     s(2S/2S) =  1.000000  <r> =   0.2266  <r2> =    0.0606  r(max) =   0.1894
     s(2S/3S) = -0.000937
     s(2S/4S) = -0.000219
     s(2P/2P) =  1.000000  <r> =   0.1985  <r2> =    0.0483  r(max) =   0.1513
     s(2P/3P) = -0.000748
     s(2P/4P) = -0.000107
     s(3S/3S) =  1.000000  <r> =   0.6823  <r2> =    0.5385  r(max) =   0.5908
     s(3S/4S) = -0.000128
     s(3P/3P) =  1.000000  <r> =   0.7141  <r2> =    0.6034  r(max) =   0.5908
     s(3P/4P) = -0.000066
     s(3D/3D) =  1.000000  <r> =   0.9120  <r2> =    1.1335  r(max) =   0.5620
     s(4S/4S) =  1.000000  <r> =   2.6302  <r2> =    8.1216  r(max) =   2.0882
     s(4P/4P) =  1.000000  <r> =   4.1466  <r2> =   21.1002  r(max) =   3.0383

     -------------------- End of All-electron run ----------------------


     -------------- Testing the pseudopotential ------------------------

 Try bisec  -11.7598161188989       -11.7598161188989     
 Try bisec  -11.7598171188989       -11.7598171188989     
 Try bisec  -11.7598181188989       -11.7598181188989     
 Try bisec  -11.7598191188989       -11.7598191188989     
 Try bisec  -11.7598201188989       -11.7598201188989     
 Try bisec  -11.7598211188989       -11.7598211188989     
 Try bisec  -11.7598221188989       -11.7598221188989     
 Try bisec  -11.7598231188989       -11.7598231188989     
 Try bisec  -11.7598241188989       -11.7598241188989     
 Try bisec  -11.7598251188989       -11.7598251188989     
 Try bisec  -11.7598261188989       -11.7598261188989     
 Try bisec  -11.7598271188989       -11.7598271188989     
 Try bisec  -11.7598281188989       -11.7598281188989     
 Try bisec  -11.7598291188989       -11.7598291188989     
 Try bisec  -11.7598301188989       -11.7598301188989     
**********************************************************************
In fact,the ld1 program can not stop with the " Try bisec" one by one.
Would you like give me more direction?
thank you in advance!



Best Regards!
                        S. R. Sun
---------------------------------------------
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
P. O. Box 918, 100049 Beijing
P. R. China
Tel: 0086+10 88236710
email:sunsr at ihep.ac.cn



From jcconesa at icp.csic.es  Thu May  5 18:20:56 2005
From: jcconesa at icp.csic.es (Jose C. Conesa)
Date: Thu, 5 May 2005 18:20:56 +0200
Subject: [Pw_forum] Compile error of espresso 2.1.3
Message-ID: <427A6408.26515.651BF00F@localhost>

Dear all, 
I tried to compile the new espresso version in a machine correctly identified as alphaev68-dec-
osf5.1, in which I had already compiled successfully version 2.1.2. But now in the compilations I 
find that, after libraries clib.a, flib.a and ptools.a have been created, the following error appears:

f90: Warning: input.f90, line 90: Conflicting attributes or multiple declaration
 of name.   [RD_HT]
           if_pos, rd_ht, nelup, neldw, occupations, f_inp, pos, nr3b, pseudo_dir, &
-------------------^

followed by several errors similar to this one:

f90: Error: input.f90, line 211: The same named entity from different modules an
d/or program units cannot be referenced.   [RD_HT]
                           rd_ht, a, b, c, cosab, cosac, cosbc, alat_ )
---------------------------^

Then compilation aborts. Please help.

An additional comment: following previous discussions in the forum, I suggest that in future 
releases of the software elements Ti, Zn, Pr and Tb should be included in PW/set_hubbard_l.f90, 
and the same elements plus V and Cr be included as well in PW/tabd.f90.

Best regards,
Jose C. Conesa
Instituto de Catalisis y Petroleoquimica, CSIC
Campus de Cantoblanco
28049 Madrid  -  Spain
Phone Nr. 34-91-5854766
Fax Nr. 34-91-5854760



From proffess at yandex.ru  Thu May  5 18:38:15 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Thu, 5 May 2005 20:38:15 +0400 (MSD)
Subject: [Pw_forum] optimal alpha not found
Message-ID: <427A4BF7.000003.12226@tide.yandex.ru>

Dear PWscf authors,

I got the next message during pw.x run:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from ewald : error #         1
     optimal alpha not found
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

What is that? 

 Sergey


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Thu May  5 18:55:51 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Thu, 5 May 2005 18:55:51 +0200 (CEST)
Subject: [Pw_forum] Compile error of espresso 2.1.3
In-Reply-To: <427A6408.26515.651BF00F@localhost>
Message-ID: <Pine.LNX.4.44.0505051852001.26529-100000@yello.theochem.ruhr-uni-bochum.de>

On Thu, 5 May 2005, Jose C. Conesa wrote:

JC> Dear all, 

dear jose,

JC> I tried to compile the new espresso version in a machine correctly
JC> identified as alphaev68-dec- osf5.1, in which I had already compiled
JC> successfully version 2.1.2. But now in the compilations I find that,
JC> after libraries clib.a, flib.a and ptools.a have been created, the
JC> following error appears:

JC> 
JC> f90: Warning: input.f90, line 90: Conflicting attributes or multiple declaration
JC>  of name.   [RD_HT]
JC>            if_pos, rd_ht, nelup, neldw, occupations, f_inp, pos, nr3b, pseudo_dir, &
JC> -------------------^
JC> 
JC> followed by several errors similar to this one:
JC> 
JC> f90: Error: input.f90, line 211: The same named entity from different modules an
JC> d/or program units cannot be referenced.   [RD_HT]
JC>                            rd_ht, a, b, c, cosab, cosac, cosbc, alat_ )
JC> ---------------------------^
JC> 
JC> Then compilation aborts. Please help.

simply remove 'rd_ht,' on line 103 of CPV/input.f90

the alpha compiler is _extremely_ picky and rd_ht was imported
twice from the input_parameters module.

regards,
	axel.

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From eyvaz_isaev at yahoo.com  Thu May  5 19:43:33 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 5 May 2005 10:43:33 -0700 (PDT)
Subject: [Pw_forum] optimal alpha not found
In-Reply-To: 6667
Message-ID: <20050505174333.98271.qmail@web60322.mail.yahoo.com>

Hello Sergei,

May be something wrong with your structure?
Actually, the error means that the Ewald sum (ion-ion
energy contribution) could not converge for some
reason. I have to remind that the Ewald sum consists
of two parts: erf(\alpha R)/R and erfc(\alpha R)/R.
The first term has a fast convergence in G-space,
while  the second term converges in R-space. 
There are also 2 \alpha-dependent contributions,
excluded from sums.
Optimum \alpha has to be chosen so that it gives good
convergence for both G-, and R- sums.

Bests,
Eyvaz.

--- Sergey Lisenkov <proffess at yandex.ru> wrote:
> Dear PWscf authors,
> 
> I got the next message during pw.x run:
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from ewald : error #         1
>      optimal alpha not found
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> What is that? 
> 
>  Sergey
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


		
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From phyliul at nus.edu.sg  Fri May  6 05:08:11 2005
From: phyliul at nus.edu.sg (Liu Lei)
Date: Fri, 6 May 2005 11:08:11 +0800
Subject: [Pw_forum] compiling problems of espresso-2.1.3 on IBM-rs6000???
Message-ID: <353B84412D651A43BA886B3EDCDB8B9A076E13@MBOX03.stf.nus.edu.sg>

Dear Eyvaz and all,

Yes, but essl is supposed to have all the math lib functions.
LIBS="-lessl  -L/usr/lib -llapack" does not work on our machine, as
there is no liblapack.a file in the folder.

Is there any way to solve this problem?

Thanks and best regards,

LIU, LEI




-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
Behalf Of Eyvaz Isaev
Sent: Thursday, May 05, 2005 7:38 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] compiling problems of espresso-2.1.3 on
IBM-rs6000???

Hi Liu,

It is a famous problem, and explained by Paolo why it
happens. So, if you use LAPACK library ftom IBM, then
put first -llapack flag. If you use
MYLIB=blas_and_lapack then put $(LIBOBJS) before
$(LIBS).

I would like also say thanks to the Espresso team who
managed to get a working Configure on IBM SP
computers.
 
Best regards,
Eyvaz.

--- Liu Lei <phyliul at nus.edu.sg> wrote:
> Dear all, 
> 
>  
> 
> I try to compile espresso-2.1.3 on IBM-rs6000, using
> "./configure
> --disable-parallel"
> 
>  
> 
>  
> 
> And then I try example07.
> 
> The scf and nscf with pw.x is ok, but ph.x refused
> to work.
> 
> Here is error message of al.ph.out
> 
> "
> 
> bash-2.05a$ more al.ph.out
> 
>  
> 
>      Program PHONON    v.2.1.3  starts ...
> 
>      Today is  5May2005 at 16:11:29
> 
>  
> 
>      Ultrasoft (Vanderbilt) Pseudopotentials
> 
>  
> 
>      Reading file al.save ...
> 
>      read complete
> 
>  
> 
>      Reading file al.save ...
> 
>      read complete
> 
>  
> 
>      nbndx  =     6  nbnd   =     6  natomwfc =    
> 9  npwx   =     125
> 
>      nelec  =    3.00 nkb   =     4  ngl    =     
> 33
> 
>  ** ON ENTRY TO ZHPEV  PARAMETER NUMBER  1 HAD AN
> ILLEGAL VALUE
> 
> "
> 
> Does anyone know what happened here, and help me
> kindly?
> 
>  
> 
>  
> 
> Regards,
> 
>  
> 
> LIU, LEI
> 
>  
> 
>  
> 
> 


		
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http://www.democritos.it/mailman/listinfo/pw_forum


From stefanostef at hotmail.com  Fri May  6 09:37:23 2005
From: stefanostef at hotmail.com (Stefano Angioletti)
Date: Fri, 06 May 2005 09:37:23 +0200
Subject: [Pw_forum] Ram.x
Message-ID: <BAY103-F1160EBE14B48425062A753AF1B0@phx.gbl>

I'm receivig this error message
"k+b is not a k point"
when trying to run ram.x for the calculation of the Raman tensor through the 
2n+1 theorem, I tried to read the code to understand what it means but I 
wasn't able to.
Is there anyone who can help me
many thanks

Stefano Angioletti
Universita' di Milano Bicocca




From g.ballabio at cineca.it  Fri May  6 09:57:02 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Fri,  6 May 2005 09:57:02 +0200 (MEST)
Subject: [Pw_forum] compiling problems of espresso-2.1.3 on
 IBM-rs6000???
In-Reply-To: <353B84412D651A43BA886B3EDCDB8B9A076E13@MBOX03.stf.nus.edu.sg>
	(from phyliul@nus.edu.sg on Fri May  6 05:08:11 2005)
References: <353B84412D651A43BA886B3EDCDB8B9A076E13@MBOX03.stf.nus.edu.sg>
Message-ID: <1115366220l.4012l.0l@nb-ballabio.cineca.it>

On 05/06/05 05:08:11, Liu Lei wrote:
> Yes, but essl is supposed to have all the math lib functions.
> LIBS="-lessl  -L/usr/lib -llapack" does not work on our machine, as
> there is no liblapack.a file in the folder.
> 
> Is there any way to solve this problem?

Yes, if lapack library is not installed on your machine, you can set  
"MYLIB = lapack" in the make.sys file after configuration (configure  
will probably set "MYLIB = blas_and_lapack", but if you do have essl,  
you don't need blas).

Gerardo



From jcconesa at icp.csic.es  Fri May  6 14:28:41 2005
From: jcconesa at icp.csic.es (Jose C. Conesa)
Date: Fri, 6 May 2005 14:28:41 +0200
Subject: [Pw_forum] problem with compilation of espresso in HP-UX
Message-ID: <427B7F19.26975.696DABCA@localhost>

Dear all,
First of all, Axel Kohlmeyer's solution on the problem with the repeated 
'rd_ht? definition was perfect. Compilation in the alpha machine is now 
OK. Many thanks.
Secondly: I tried to compile espresso 2.1.3 also in a HP machine with 
Itanium2 processors and HP-UX. This architecture was not known to 
configure. Can someone suggest a closest one that I may try, or some 
other solution?
All the best,
Jose C. Conesa
Instituto de Catalisis y Petroleoquimica, CSIC
Campus de Cantoblanco
28049 Madrid  -  Spain
Phone Nr. 34-91-5854766
Fax Nr. 34-91-5854760



From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Fri May  6 14:52:34 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Fri, 6 May 2005 14:52:34 +0200 (CEST)
Subject: [Pw_forum] problem with compilation of espresso in HP-UX
In-Reply-To: <427B7F19.26975.696DABCA@localhost>
Message-ID: <Pine.LNX.4.44.0505061440330.1705-100000@yello.theochem.ruhr-uni-bochum.de>

On Fri, 6 May 2005, Jose C. Conesa wrote:

dear jose,

JC> Dear all,
JC> First of all, Axel Kohlmeyer's solution on the problem with the repeated 
JC> 'rd_ht? definition was perfect. Compilation in the alpha machine is now 
JC> OK. Many thanks.

you're welcome. i have a couple of those here in bochum (quite vintage 
hardware and running linux, though) and occasionally (ab)use the 
good ole dec fortran compiler as acid test for static code checking.
so that one was easily spotted.

JC> Secondly: I tried to compile espresso 2.1.3 also in a HP machine with 
JC> Itanium2 processors and HP-UX. This architecture was not known to 
JC> configure. Can someone suggest a closest one that I may try, or some 
JC> other solution?

you are in for some real 'fun', eh? 
i don't have any of those in our backlot, but the following 
are some flags for that kind of config from a different 
QC-software package. you may want to import them into your
make.sys if the default does not work or you suspect not
getting the most out of the machine.

CPP='/usr/ccs/lbin/cpp'
FFLAGS='+Ofast +Odataprefetch +DSnative +U77 +DD64 +Onoopenmp +externals=equiv_file'
LFLAGS='-Wl,-a,archive_shared +O3 +Oparallel +U77 +DD64 \
             -L/opt/mlib/lib/hpux64 -lveclib -llapack -lm'

also from the existing include files, using 

DFLAGS=-D__HP -D__HP64  -D__FFTW -D__USE_INTERNAL_FFTW

seems like a reasonable choice.

good luck,
	axel.

JC> All the best,
JC> Jose C. Conesa
JC> Instituto de Catalisis y Petroleoquimica, CSIC
JC> Campus de Cantoblanco
JC> 28049 Madrid  -  Spain
JC> Phone Nr. 34-91-5854766
JC> Fax Nr. 34-91-5854760
JC> 
JC> _______________________________________________
JC> Pw_forum mailing list
JC> Pw_forum at pwscf.org
JC> http://www.democritos.it/mailman/listinfo/pw_forum
JC> 
JC> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From g.ballabio at cineca.it  Fri May  6 15:07:01 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Fri,  6 May 2005 15:07:01 +0200 (MEST)
Subject: [Pw_forum] problem with compilation of espresso in HP-UX
In-Reply-To: <Pine.LNX.4.44.0505061440330.1705-100000@yello.theochem.ruhr-uni-bochum.de>
	(from axel.kohlmeyer@theochem.ruhr-uni-bochum.de on Fri May  6 14:52:34
	2005)
References: <Pine.LNX.4.44.0505061440330.1705-100000@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <1115384820l.20971l.0l@nb-ballabio.cineca.it>

On 05/06/05 14:52:34, Axel Kohlmeyer wrote:
> JC> Secondly: I tried to compile espresso 2.1.3 also in a HP machine
> with
> JC> Itanium2 processors and HP-UX. This architecture was not known
> to
> JC> configure. Can someone suggest a closest one that I may try, or
> some
> JC> other solution?
> 
> you are in for some real 'fun', eh?
> i don't have any of those in our backlot, but the following
> are some flags for that kind of config from a different
> QC-software package. you may want to import them into your
> make.sys if the default does not work or you suspect not
> getting the most out of the machine.
> 
> CPP='/usr/ccs/lbin/cpp'
> FFLAGS='+Ofast +Odataprefetch +DSnative +U77 +DD64 +Onoopenmp
> +externals=equiv_file'
> LFLAGS='-Wl,-a,archive_shared +O3 +Oparallel +U77 +DD64 \
>              -L/opt/mlib/lib/hpux64 -lveclib -llapack -lm'
> 
> also from the existing include files, using
> 
> DFLAGS=-D__HP -D__HP64  -D__FFTW -D__USE_INTERNAL_FFTW
> 
> seems like a reasonable choice.

If those work, please let us know. We'd be happy to add that platform  
to the next version of configure.

Gerardo



From xhongjun at mail.ustc.edu.cn  Fri May  6 15:43:21 2005
From: xhongjun at mail.ustc.edu.cn (xianghjun)
Date: Fri, 06 May 2005 21:43:21 +0800
Subject: [Pw_forum] problem with compilation of espresso in HP-UX
In-Reply-To: <315382497.06350@ustc.edu.cn>
References: <315382497.06350@ustc.edu.cn>
Message-ID: <427B7479.5060109@mail.ustc.edu.cn>

Jose C. Conesa wrote:

>Dear all,
>First of all, Axel Kohlmeyer's solution on the problem with the repeated 
>'rd_ht? definition was perfect. Compilation in the alpha machine is now 
>OK. Many thanks.
>Secondly: I tried to compile espresso 2.1.3 also in a HP machine with 
>Itanium2 processors and HP-UX. This architecture was not known to 
>configure. Can someone suggest a closest one that I may try, or some 
>other solution?
>All the best,
>Jose C. Conesa
>Instituto de Catalisis y Petroleoquimica, CSIC
>Campus de Cantoblanco
>28049 Madrid  -  Spain
>Phone Nr. 34-91-5854766
>Fax Nr. 34-91-5854760
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>  
>
Dear Conesa,
  I have successfully compiled  PWSCF 2.1.2, here is my make.sys file.
Hope it helps. 

Best regards,
xianghjun

=============================================================
 H. J. Xiang
 Ph.D. Candidate,
 Hefei National Laboratory For Physical Sciences at 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: xhongjun at mail.ustc.edu.cn
=============================================================

-------------- next part --------------
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From phyliul at nus.edu.sg  Fri May  6 17:18:37 2005
From: phyliul at nus.edu.sg (Liu Lei)
Date: Fri, 6 May 2005 23:18:37 +0800
Subject: [Pw_forum] compiling problems of espresso-2.1.3 onIBM-rs6000???
Message-ID: <353B84412D651A43BA886B3EDCDB8B9A06A75D@MBOX03.stf.nus.edu.sg>

Dear Gerardo,

Many thanks for your kind reply.
I try set "MYLIB = lapack", but still got "
** ON ENTRY TO ZHPEV  PARAMETER NUMBER  1 HAD AN ILLEGAL VALUE"


From eyvaz_isaev at yahoo.com  Fri May  6 17:33:40 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 6 May 2005 08:33:40 -0700 (PDT)
Subject: [Pw_forum] compiling problems of espresso-2.1.3 onIBM-rs6000???
In-Reply-To: 6667
Message-ID: <20050506153340.31648.qmail@web60312.mail.yahoo.com>

Dear Liu,

Yesterday I noticed that you have to put first 
MYLIB and then ESSL. I.e. LDFLAGS looks like

LDFLAGS        = -q64 $(LIBOBJS) $(LIBS)

Probably you didn't change your make.sys.

Bests,
Eyvaz. 

 
--- Liu Lei <phyliul at nus.edu.sg> wrote:
> Dear Gerardo,
> 
> Many thanks for your kind reply.
> I try set "MYLIB = lapack", but still got "
> ** ON ENTRY TO ZHPEV  PARAMETER NUMBER  1 HAD AN
> ILLEGAL VALUE"
> 
> From archive searching results of Paolo's comments
> "IBM with ESSL ? ESSL contains a version of ZHPEV
> that is incompatible 
> with ZHPEV provided by LAPACK. If __AIX is defined,
> the former is used.
> Load ESSL before LAPACK.
> Paolo
> "
> 
> I am very confused, that means I have to install a
> liblapack.a
> separately together with essl? 
>  
> 
> Thanks and regards,
> 
> LIU, LEI
> 
> 
> -----Original Message-----
> From: pw_forum-admin at pwscf.org
> [mailto:pw_forum-admin at pwscf.org] On
> Behalf Of Gerardo Ballabio
> Sent: Friday, May 06, 2005 3:57 PM
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] compiling problems of
> espresso-2.1.3
> onIBM-rs6000???
> 
> On 05/06/05 05:08:11, Liu Lei wrote:
> > Yes, but essl is supposed to have all the math lib
> functions.
> > LIBS="-lessl  -L/usr/lib -llapack" does not work
> on our machine, as
> > there is no liblapack.a file in the folder.
> > 
> > Is there any way to solve this problem?
> 
> Yes, if lapack library is not installed on your
> machine, you can set  
> "MYLIB = lapack" in the make.sys file after
> configuration (configure  
> will probably set "MYLIB = blas_and_lapack", but if
> you do have essl,  
> you don't need blas).
> 
> Gerardo
> 
> _______________________________________________
> 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 phyliul at nus.edu.sg  Sat May  7 09:07:20 2005
From: phyliul at nus.edu.sg (Liu Lei)
Date: Sat, 7 May 2005 15:07:20 +0800
Subject: [Pw_forum] compiling problems of espresso-2.1.3 onIBM-rs6000???
Message-ID: <353B84412D651A43BA886B3EDCDB8B9A076E17@MBOX03.stf.nus.edu.sg>

Dear Eyvaz,

:)

I succeeded with
LDFLAGS        = -q64 $(LIBS) $(LIBOBJS)

You could mistype the words.

Many thanks and regards,

LIU, LEI






-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
Behalf Of Eyvaz Isaev
Sent: Friday, May 06, 2005 11:34 PM
To: pw_forum at pwscf.org
Subject: RE: [Pw_forum] compiling problems of espresso-2.1.3
onIBM-rs6000???

Dear Liu,

Yesterday I noticed that you have to put first 
MYLIB and then ESSL. I.e. LDFLAGS looks like

LDFLAGS        = -q64 $(LIBOBJS) $(LIBS)

Probably you didn't change your make.sys.

Bests,
Eyvaz. 

 
--- Liu Lei <phyliul at nus.edu.sg> wrote:
> Dear Gerardo,
> 
> Many thanks for your kind reply.
> I try set "MYLIB = lapack", but still got "
> ** ON ENTRY TO ZHPEV  PARAMETER NUMBER  1 HAD AN
> ILLEGAL VALUE"
> 
> From archive searching results of Paolo's comments
> "IBM with ESSL ? ESSL contains a version of ZHPEV
> that is incompatible 
> with ZHPEV provided by LAPACK. If __AIX is defined,
> the former is used.
> Load ESSL before LAPACK.
> Paolo
> "
> 
> I am very confused, that means I have to install a
> liblapack.a
> separately together with essl? 
>  
> 
> Thanks and regards,
> 
> LIU, LEI
> 
> 
> -----Original Message-----
> From: pw_forum-admin at pwscf.org
> [mailto:pw_forum-admin at pwscf.org] On
> Behalf Of Gerardo Ballabio
> Sent: Friday, May 06, 2005 3:57 PM
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] compiling problems of
> espresso-2.1.3
> onIBM-rs6000???
> 
> On 05/06/05 05:08:11, Liu Lei wrote:
> > Yes, but essl is supposed to have all the math lib
> functions.
> > LIBS="-lessl  -L/usr/lib -llapack" does not work
> on our machine, as
> > there is no liblapack.a file in the folder.
> > 
> > Is there any way to solve this problem?
> 
> Yes, if lapack library is not installed on your
> machine, you can set  
> "MYLIB = lapack" in the make.sys file after
> configuration (configure  
> will probably set "MYLIB = blas_and_lapack", but if
> you do have essl,  
> you don't need blas).
> 
> Gerardo
> 
> _______________________________________________
> 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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_______________________________________________
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From eyvaz_isaev at yahoo.com  Sat May  7 21:30:57 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 7 May 2005 12:30:57 -0700 (PDT)
Subject: [Pw_forum] compiling problems of espresso-2.1.3 onIBM-rs6000???
In-Reply-To: 6667
Message-ID: <20050507193057.76574.qmail@web60319.mail.yahoo.com>

Dear Liu,

Congratulations!

There was no mistype on LDFLAGS I mentioned before.
Actually it was used on IBM-SP supercomputer.

Happy espresso,
Eyvaz.

--- Liu Lei <phyliul at nus.edu.sg> wrote:
> Dear Eyvaz,
> 
> :)
> 
> I succeeded with
> LDFLAGS        = -q64 $(LIBS) $(LIBOBJS)
> 
> You could mistype the words.
> 
> Many thanks and regards,
> 
> LIU, LEI
> 
> 
> 
> 
> 
> 
> -----Original Message-----
> From: pw_forum-admin at pwscf.org
> [mailto:pw_forum-admin at pwscf.org] On
> Behalf Of Eyvaz Isaev
> Sent: Friday, May 06, 2005 11:34 PM
> To: pw_forum at pwscf.org
> Subject: RE: [Pw_forum] compiling problems of
> espresso-2.1.3
> onIBM-rs6000???
> 
> Dear Liu,
> 
> Yesterday I noticed that you have to put first 
> MYLIB and then ESSL. I.e. LDFLAGS looks like
> 
> LDFLAGS        = -q64 $(LIBOBJS) $(LIBS)
> 
> Probably you didn't change your make.sys.
> 
> Bests,
> Eyvaz. 
> 
>  
> --- Liu Lei <phyliul at nus.edu.sg> wrote:
> > Dear Gerardo,
> > 
> > Many thanks for your kind reply.
> > I try set "MYLIB = lapack", but still got "
> > ** ON ENTRY TO ZHPEV  PARAMETER NUMBER  1 HAD AN
> > ILLEGAL VALUE"
> > 
> > From archive searching results of Paolo's comments
> > "IBM with ESSL ? ESSL contains a version of ZHPEV
> > that is incompatible 
> > with ZHPEV provided by LAPACK. If __AIX is
> defined,
> > the former is used.
> > Load ESSL before LAPACK.
> > Paolo
> > "
> > 
> > I am very confused, that means I have to install a
> > liblapack.a
> > separately together with essl? 
> >  
> > 
> > Thanks and regards,
> > 
> > LIU, LEI
> > 
> > 
> > -----Original Message-----
> > From: pw_forum-admin at pwscf.org
> > [mailto:pw_forum-admin at pwscf.org] On
> > Behalf Of Gerardo Ballabio
> > Sent: Friday, May 06, 2005 3:57 PM
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] compiling problems of
> > espresso-2.1.3
> > onIBM-rs6000???
> > 
> > On 05/06/05 05:08:11, Liu Lei wrote:
> > > Yes, but essl is supposed to have all the math
> lib
> > functions.
> > > LIBS="-lessl  -L/usr/lib -llapack" does not work
> > on our machine, as
> > > there is no liblapack.a file in the folder.
> > > 
> > > Is there any way to solve this problem?
> > 
> > Yes, if lapack library is not installed on your
> > machine, you can set  
> > "MYLIB = lapack" in the make.sys file after
> > configuration (configure  
> > will probably set "MYLIB = blas_and_lapack", but
> if
> > you do have essl,  
> > you don't need blas).
> > 
> > Gerardo
> > 
> > _______________________________________________
> > 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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> Tired of spam?  Yahoo! Mail has the best spam
> protection around 
> http://mail.yahoo.com 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


		
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From rjxiao at blem.ac.cn  Sun May  8 05:30:58 2005
From: rjxiao at blem.ac.cn (rjxiao)
Date: Sun,  8 May 2005 11:30:58 +0800
Subject: [Pw_forum] About spilling parameter
Message-ID: <20050508113058.a2ba26b2@server.blem.ac.cn>

Dear users:

When I use the projwfc.x to calculate the DOS,I get the spilling parameter=0.4349. But I found that many letters in this forum shows spilling parameter less than 0.01. Does it mean that I got a wrong result? If the spilling parameter is not right, does it mean the calculated band structure and DOS and other properties all not correct? And what has relationship with spilling parameter? How can I make the calculation correct?

I am looking forward to your reply.Thank you very much.

Best regards,

Sincerely,
Ruijuan Xiao



From wjyin at fudan.edu.cn  Sun May  8 09:42:12 2005
From: wjyin at fudan.edu.cn (wjyin at fudan.edu.cn)
Date: Sun, 08 May 2005 15:42:12 +0800
Subject: [Pw_forum] Two problems for pseuodopotential choosing
Message-ID: <3a96a103a932e9.3a932e93a96a10@fudan.edu.cn>

Dear all,
    I have encountered problems about pseudopotential.
    
    One is,
    I just want to use the well-know simple BHS pseuodopotential which 
parameters is directly given by Bachelet,Hamann and Schluter in 1982, 
rather than ones generated by all-electron calculation again. 
   Could any pseudopotential generation software generate this simple 
BHS psp just from the given parameters in 1982 which could also be 
used by PWSCF.
 
    The other is,
    Is there any input parameter which determins the maximum angle 
momentum for used pseudopotential. For a simple example, I just want 
to use l=0 pseudopotential for all valence electrons calculation.
    
    Your help will be greatly appreciated!

Yin Wanjian



From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Sun May  8 11:55:02 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Sun, 8 May 2005 11:55:02 +0200 (CEST)
Subject: [Pw_forum] Two problems for pseuodopotential choosing
In-Reply-To: <3a96a103a932e9.3a932e93a96a10@fudan.edu.cn>
Message-ID: <Pine.LNX.4.44.0505081131120.19165-100000@yello.theochem.ruhr-uni-bochum.de>

On Sun, 8 May 2005 wjyin at fudan.edu.cn wrote:

YW> Dear all,

dear yin wanjian,

YW>     I have encountered problems about pseudopotential.
YW>     
YW>     One is,
YW>     I just want to use the well-know simple BHS pseuodopotential which 
YW> parameters is directly given by Bachelet,Hamann and Schluter in 1982, 
YW> rather than ones generated by all-electron calculation again. 
YW>    Could any pseudopotential generation software generate this simple 
YW> BHS psp just from the given parameters in 1982 which could also be 
YW> used by PWSCF.

the strategy for getting BHS potentials into pwscf would be to 
turn the potential parameters into a numerical potential.
please have a look at the espresso sourcecode. 
in upftools/ncpp2upf.f90 around line 100-140 you'll find evidence,
that this converter supports BHS potentials in a specific format
(the old pwscf format).
so you could either hack this converter to read the BHS parameters from
the console or create potential files conforming to this format so you 
can convert them into UPF format.

YW>     The other is,
YW>     Is there any input parameter which determins the maximum angle 
YW> momentum for used pseudopotential. For a simple example, I just want 
YW> to use l=0 pseudopotential for all valence electrons calculation.

do i understand you correctly, that you want to use a fully local 
pseudopotential? i am not aware of a flag that allows to set that,
but you could follow a similar route as outlined above. simply
copy the l=0 potential for all angular momentum, you'd want 
to include and then convert to UPF format.

best regards,
	axel.
YW>     
YW>     Your help will be greatly appreciated!
YW> 
YW> Yin Wanjian
YW> 
YW> _______________________________________________
YW> Pw_forum mailing list
YW> Pw_forum at pwscf.org
YW> http://www.democritos.it/mailman/listinfo/pw_forum
YW> 
YW> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Sun May  8 12:19:04 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Sun, 8 May 2005 12:19:04 +0200 (CEST)
Subject: [Pw_forum] Doubt on pseudopotential
In-Reply-To: <Pine.LNX.4.58.0505041221220.23498@macul.ciencias.uchile.cl>
Message-ID: <Pine.LNX.4.44.0505081201230.19165-100000@yello.theochem.ruhr-uni-bochum.de>

On Wed, 4 May 2005, Eduardo Ariel Menendez P wrote:

dear eduardo,

[...]

EM> Several elements of the 6th row have 4f elBectrons. Hence, I think that
EM> the
EM> valence wavefunctions calculated with plane waves should be orthogonal to
EM> the core 4f orbitals, and an l=3 channel  must be included in the
EM> pseudopotential (otherwise it is the local part). See, for instance, the
EM> Pb pseudopotential

[..]

EM> with the core 4F orbitals. I also checks Tl, Au,Ta, and it is the same.
EM> For this lack of an F channel there is surely a good reason.
EM> Can someone explain me that reason, please?

i have not created those potentials, so i don't know for sure, but
most likely the f-channel was left out, because it had little effect.
the 4f-orbitals are very close to the core, so for elements with
the 4f orbitals filled, there is little effect from them apart from
a 'contraction' of the other orbitals. thus chemically, many elements 
from the 6th row are very similar to their counterparts in the 5th row.
there are a exceptions, though...

a similar situation exists e.g., for the 3d states. please see the
section 'Choosing the valence-core partition' in the pseudo-gen.tex 
document in the atomic_doc directory of the espresso packages.

best regards,
	axel.

EM> 
EM> 
EM> Best regards
EM> Eduardo
EM> 
EM> Eduardo A. Menendez Proupin
EM> Department of Physics
EM> Faculty of Science
EM> University of Chile
EM> Las Palmeras 3425
EM> ?u?oa, Santiago
EM> Chile
EM> Phone: 56+2+678 74 11
EM> http://fisica.ciencias.uchile.cl/~emenendez/
EM> _______________________________________________
EM> Pw_forum mailing list
EM> Pw_forum at pwscf.org
EM> http://www.democritos.it/mailman/listinfo/pw_forum
EM> 
EM> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From wjyin at fudan.edu.cn  Sun May  8 14:06:30 2005
From: wjyin at fudan.edu.cn (wjyin at fudan.edu.cn)
Date: Sun, 08 May 2005 20:06:30 +0800
Subject: =?gb2312?B?u9i4tA==?=:Re: [Pw_forum] Two problems for pseuodopotential
 choosing
Message-ID: <3af20063aee7c8.3aee7c83af2006@fudan.edu.cn>

Dear Axel,
     Thanks for your useful help.
     My second question could not be presented clearly.
   
     When sovling Kohn-Sham equation by plane-wave pseudopotential 
method , we 
deal different valence pseudowave of momentum l=0,1,2... with 
different 
non-local l-dependent pseudopotential. Thus is illustrated in 220-221, 
Part 
III, <<Electronic Structure>>(by Richard M.Martin). 

   As approximation, we are not necessary using large l 
pseudopotential.
Could I set this maximum l in PWSCF . or it could be decided in 
pseudopotential 
generation.
    
best wishes
Yin Wanjian 


----- ??? -----
?: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
??: ???, ?? 8?, 2005 ??5:55
??: Re: [Pw_forum] Two problems for pseuodopotential choosing

> 
> On Sun, 8 May 2005 wjyin at fudan.edu.cn wrote:
> 
> YW> Dear all,
> 
> dear yin wanjian,
> 
> YW>     I have encountered problems about pseudopotential.
> YW>     
> YW>     One is,
> YW>     I just want to use the well-know simple BHS 
> pseuodopotential which 
> YW> parameters is directly given by Bachelet,Hamann and Schluter 
> in 1982, 
> YW> rather than ones generated by all-electron calculation again. 
> YW>    Could any pseudopotential generation software generate this 
> simple 
> YW> BHS psp just from the given parameters in 1982 which could 
> also be 
> YW> used by PWSCF.
> 
> the strategy for getting BHS potentials into pwscf would be to 
> turn the potential parameters into a numerical potential.
> please have a look at the espresso sourcecode. 
> in upftools/ncpp2upf.f90 around line 100-140 you'll find evidence,
> that this converter supports BHS potentials in a specific format
> (the old pwscf format).
> so you could either hack this converter to read the BHS parameters 
> fromthe console or create potential files conforming to this 
> format so you 
> can convert them into UPF format.
> 
> YW>     The other is,
> YW>     Is there any input parameter which determins the maximum 
> angle 
> YW> momentum for used pseudopotential. For a simple example, I 
> just want 
> YW> to use l=0 pseudopotential for all valence electrons calculation.
> 
> do i understand you correctly, that you want to use a fully local 
> pseudopotential? i am not aware of a flag that allows to set that,
> but you could follow a similar route as outlined above. simply
> copy the l=0 potential for all angular momentum, you'd want 
> to include and then convert to UPF format.
> 
> best regards,
> 	axel.
> YW>     
> YW>     Your help will be greatly appreciated!
> YW> 
> YW> Yin Wanjian
> YW> 
> YW> _______________________________________________
> YW> Pw_forum mailing list
> YW> Pw_forum at pwscf.org
> YW> http://www.democritos.it/mailman/listinfo/pw_forum
> YW> 
> YW> 
> 
> -- 
> 
> 
=======================================================================
> Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-
> bochum.deLehrstuhl fuer Theoretische Chemie          Phone: ++49 
> (0)234/32-26673
> Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-
> 14045D-44780 Bochum  http://www.theochem.ruhr-uni-
> 
bochum.de/~axel.kohlmeyer/=============================================
==========================
> 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
> 


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Sun May  8 14:31:52 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Sun, 8 May 2005 14:31:52 +0200 (CEST)
Subject: =?gb2312?B?u9i4tA==?=:Re: [Pw_forum] Two problems for pseuodopotential
 choosing
In-Reply-To: <3af20063aee7c8.3aee7c83af2006@fudan.edu.cn>
Message-ID: <Pine.LNX.4.44.0505081425440.26870-100000@yello.theochem.ruhr-uni-bochum.de>

On Sun, 8 May 2005 wjyin at fudan.edu.cn wrote:

dear yin winjian,

YW> Dear Axel,
YW>      Thanks for your useful help.
YW>      My second question could not be presented clearly.
YW>    
YW>      When sovling Kohn-Sham equation by plane-wave pseudopotential 
YW> method , we 
YW> deal different valence pseudowave of momentum l=0,1,2... with 
YW> different 
YW> non-local l-dependent pseudopotential. Thus is illustrated in 220-221, 
YW> Part 
YW> III, <<Electronic Structure>>(by Richard M.Martin). 
YW> 
YW>    As approximation, we are not necessary using large l 
YW> pseudopotential.
YW> Could I set this maximum l in PWSCF . or it could be decided in 
YW> pseudopotential 
YW> generation.

to the best of my knowledge, there is no such option in pwscf.
the maximum l for each pseudopotential is encoded in the UPF
file, though. please see the file upftools/UPF.

best regards,
	axel.

YW>     
YW> best wishes
YW> Yin Wanjian 
YW> 
YW> 
YW> ----- ?????? -----
YW> ??: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
YW> ????: ??????, ???? 8??, 2005 ????5:55
YW> ????: Re: [Pw_forum] Two problems for pseuodopotential choosing
YW> 
YW> > 
YW> > On Sun, 8 May 2005 wjyin at fudan.edu.cn wrote:
YW> > 
YW> > YW> Dear all,
YW> > 
YW> > dear yin wanjian,
YW> > 
YW> > YW>     I have encountered problems about pseudopotential.
YW> > YW>     
YW> > YW>     One is,
YW> > YW>     I just want to use the well-know simple BHS 
YW> > pseuodopotential which 
YW> > YW> parameters is directly given by Bachelet,Hamann and Schluter 
YW> > in 1982, 
YW> > YW> rather than ones generated by all-electron calculation again. 
YW> > YW>    Could any pseudopotential generation software generate this 
YW> > simple 
YW> > YW> BHS psp just from the given parameters in 1982 which could 
YW> > also be 
YW> > YW> used by PWSCF.
YW> > 
YW> > the strategy for getting BHS potentials into pwscf would be to 
YW> > turn the potential parameters into a numerical potential.
YW> > please have a look at the espresso sourcecode. 
YW> > in upftools/ncpp2upf.f90 around line 100-140 you'll find evidence,
YW> > that this converter supports BHS potentials in a specific format
YW> > (the old pwscf format).
YW> > so you could either hack this converter to read the BHS parameters 
YW> > fromthe console or create potential files conforming to this 
YW> > format so you 
YW> > can convert them into UPF format.
YW> > 
YW> > YW>     The other is,
YW> > YW>     Is there any input parameter which determins the maximum 
YW> > angle 
YW> > YW> momentum for used pseudopotential. For a simple example, I 
YW> > just want 
YW> > YW> to use l=0 pseudopotential for all valence electrons calculation.
YW> > 
YW> > do i understand you correctly, that you want to use a fully local 
YW> > pseudopotential? i am not aware of a flag that allows to set that,
YW> > but you could follow a similar route as outlined above. simply
YW> > copy the l=0 potential for all angular momentum, you'd want 
YW> > to include and then convert to UPF format.
YW> > 
YW> > best regards,
YW> > 	axel.
YW> > YW>     
YW> > YW>     Your help will be greatly appreciated!
YW> > YW> 
YW> > YW> Yin Wanjian
YW> > YW> 
YW> > YW> _______________________________________________
YW> > YW> Pw_forum mailing list
YW> > YW> Pw_forum at pwscf.org
YW> > YW> http://www.democritos.it/mailman/listinfo/pw_forum
YW> > YW> 
YW> > YW> 
YW> > 
YW> > -- 
YW> > 
YW> > 
YW> =======================================================================
YW> > Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-
YW> > bochum.deLehrstuhl fuer Theoretische Chemie          Phone: ++49 
YW> > (0)234/32-26673
YW> > Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-
YW> > 14045D-44780 Bochum  http://www.theochem.ruhr-uni-
YW> > 
YW> bochum.de/~axel.kohlmeyer/=============================================
YW> ==========================
YW> > If you make something idiot-proof, the universe creates a better 
YW> > idiot.
YW> > _______________________________________________
YW> > Pw_forum mailing list
YW> > Pw_forum at pwscf.org
YW> > http://www.democritos.it/mailman/listinfo/pw_forum
YW> > 
YW> _______________________________________________
YW> Pw_forum mailing list
YW> Pw_forum at pwscf.org
YW> http://www.democritos.it/mailman/listinfo/pw_forum
YW> 
YW> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From degironc at sissa.it  Mon May  9 09:26:32 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Mon, 09 May 2005 09:26:32 +0200
Subject: [Pw_forum] About spilling parameter
References: <20050508113058.a2ba26b2@server.blem.ac.cn>
Message-ID: <427F10A8.9030202@sissa.it>

 The s;pilling parameter is a measure of how well the occupied electron 
manifold superposes
to the one spanned by the atomic wavefunctions, used to build the 
projected density of states.
The smaller it is the better is the superposition.

If the spilling parameter is large this means that your crystal 
wavefunctions are rather different from
superposition of atomic wavefunctions.
Usually it is the case but there could be exceptions.
 
Check whether the atomic wfc in the pseudopotential file are reasonable.
Check your crystal structure, was it relaxed ?

Spilling parameter tells something about the atomic-wfc--projected DOS, 
other properties should
be OK (if the structure is OK).

Stefano de Girocoli

rjxiao wrote:

>Dear users:
>
>When I use the projwfc.x to calculate the DOS,I get the spilling parameter=0.4349. But I found that many letters in this forum shows spilling parameter less than 0.01. Does it mean that I got a wrong result? If the spilling parameter is not right, does it mean the calculated band structure and DOS and other properties all not correct? And what has relationship with spilling parameter? How can I make the calculation correct?
>
>I am looking forward to your reply.Thank you very much.
>
>Best regards,
>
>Sincerely,
>Ruijuan Xiao
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>






From degironc at sissa.it  Mon May  9 09:36:29 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Mon, 09 May 2005 09:36:29 +0200
Subject: [Pw_forum] Two problems for pseuodopotential choosing
References: <3a96a103a932e9.3a932e93a96a10@fudan.edu.cn>
Message-ID: <427F12FD.3010608@sissa.it>

In a non-local pseudopotential  in the KB form (the one used by ESPRESSO 
codes)
the angular momentum dependent part of the PP is described in term of 
projectors.
Each projector carries an angular momentum label to which it applies.

If you want to generate a local pseudopotential you can do it using zero 
projectors.
An example of such local pseudopotentials are H.blyp-vbc.UPF and 
H.pz-vbc.UPF
in  http://www.pwscf.net/pseudo.htm

However,  reasonably accurate local pseudopotentials can be obtained for 
very
few elements.

stefano de Gironcoli

wjyin at fudan.edu.cn wrote:

>    The other is,
>    Is there any input parameter which determins the maximum angle 
>momentum for used pseudopotential. For a simple example, I just want 
>to use l=0 pseudopotential for all valence electrons calculation.
>    
>  
>





From zhupwscf at yahoo.com.cn  Mon May  9 10:18:06 2005
From: zhupwscf at yahoo.com.cn (=?gb2312?q?=C1=D9=20=D7=A1?=)
Date: Mon, 9 May 2005 16:18:06 +0800 (CST)
Subject: [Pw_forum] error-but nothing
In-Reply-To: 6667
Message-ID: <20050509081806.15610.qmail@web15509.mail.cnb.yahoo.com>

Dear Dr. :
        I have attached the input,output and the error files of the TiC in the affix as following:
 
The output file of TiC:
***************************************************************
.Program PWSCF     v.2.1.3  starts ...
     Today is 27Apr2005 at 21: 8:32 
     Ultrasoft (Vanderbilt) Pseudopotentials
     Current dimensions of program pwscf are:
     ntypx =10   npk =40000  lmax = 3
     nchix = 6  ndmx = 2000  nbrx =14 nqfx = 8
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  read_namelists  : error #       136
      reading namelist control 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
*********************************************************************************
 
The input file of TiC:
************************************************************************************
 &CONTROL
                       title = TiC ,
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/zul2/Tic-pwscf/' ,
                  pseudo_dir = '/home/zul2/pwscf/fhi98PP/bin/Elements/Ham/' ,
 /
 &SYSTEM
                       ibrav = 2,
                           A = 4 ,
                           B = 4 ,
                           C = 4 ,
                       cosAB = 0 ,
                       cosAC = 0 ,
                       cosBC = 0 ,
                         nat = 2,
                        ntyp = 2,
                     ecutwfc = 20 ,
                     ecutrho = 60 ,
                       nspin = 2 ,
   starting_magnetization(1) = 0,
   starting_magnetization(2) = 0,
 /
 &ELECTRONS
            electron_maxstep = 100,
 /
 &IONS
 /
 &CELL
 /
ATOMIC_SPECIES
   Ti   22.00000  22-Ti:h.ini 
    C    6.00000  06-C:h.ini 
ATOMIC_POSITIONS crystal 
   Ti      0.000000000    0.000000000    0.000000000    
    C      0.500000000    0.500000000    0.500000000    
K_POINTS gamma 
***********************************************************************************


Eyvaz Isaev <eyvaz_isaev at yahoo.com> ??:
Dear Zhu,

There is a "nearsightseeing" principle in condensed
matter physics. According to this principle I don't
see your output file, therefore, I do not feel (or
see) an error.

Bests,
Eyvaz.


--- ?? ?#1038;
wrote:
> Dear Eyvaz:
> I'm grateful to you for helping me.
> There is not pseudopotential for Co atom
> except for fhi98pp pseudopotential of Co atom. The
> output file said nothing but just error 136,
> 
> Best regards!
> Yours sincerely,
> L.Zhu
> 
> Eyvaz Isaev 
?#1169;?#1040;:
> Hello,
> 
> It means that it does not depend on PsP, at least. 
> I suggest, nobody will be able to say something 
> until you send your ouput file.
> 
> Bests,
> Eyvaz.
> 
> --- ?#1118;? ?#8470;#1038;
> wrote:
> > Dear everyone:
> > I'm a new user of pwscf, I use the fhi98pp 
> > pseudopotential ,but there is an error 136, and
> say
> > nothing, I user other pseudopotential ,it's the
> > same error. I don't know what's wrong.
> > 
> > 
> > Best regards!
> > 
> > 
> > 
> > 
> > ---------------------------------
> > Do You Yahoo!?
> >
>
?#8470;#1118;#1030;?#1058;??#1038;#1029;?#1065;?#1169;?#1041;?#1081;?#1025;?#1062;??#1044;?#1110;??#1118;??#1059;?#1057;?#1079;??
> 
> __________________________________________________
> Do You Yahoo!?
> Tired of spam? Yahoo! Mail has the best spam
> protection around 
> http://mail.yahoo.com 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> ---------------------------------
> Do You Yahoo!?
> ?#1118;#1030;???#1029;???#1041;???#1062;??#1044;???#1118;???#1057;?#1079;??

__________________________________________________
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From giannozz at nest.sns.it  Mon May  9 12:25:38 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 9 May 2005 10:25:38 +0000
Subject: [Pw_forum] error-but nothing
In-Reply-To: <20050503143624.71379.qmail@web15510.mail.cnb.yahoo.com>
References: <20050503143624.71379.qmail@web15510.mail.cnb.yahoo.com>
Message-ID: <200505091025.38897.giannozz@nest.sns.it>

On Tuesday 03 May 2005 14:36, ? ? wrote:

> There is not pseudopotential for Co atom

there are two Co PP on the pwscf web site: what is wrong with
those?

> The output file said nothing but just error 136

the output file of what code ?

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From degironc at sissa.it  Mon May  9 11:05:27 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Mon, 09 May 2005 11:05:27 +0200
Subject: [Pw_forum] error-but nothing
References: <20050509081806.15610.qmail@web15509.mail.cnb.yahoo.com>
Message-ID: <427F27D7.2050906@sissa.it>

It is not correct to say that you get an error without explanation.

The code says it stops while reading the CONTROL namelist
Indeed the title variable in this namelist is a character variable
and its value should therefore be delimited by quotes (the same
as outdir and pseudo_dir)

Stefano de Gironcoli


? ? wrote:

> Dear Dr. :
> I have attached the input,output and the error files of the TiC in the
> affix as following:
> The output file of TiC:
> ***************************************************************
> .Program PWSCF v.2.1.3 starts ...
> Today is 27Apr2005 at 21: 8:32
> Ultrasoft (Vanderbilt) Pseudopotentials
> Current dimensions of program pwscf are:
> ntypx =10 npk =40000 lmax = 3
> nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from read_namelists : error # 136
> reading namelist control
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> stopping ...
> *********************************************************************************
> The input file of TiC:
> ************************************************************************************
> &CONTROL
> title = TiC ,
> calculation = 'vc-relax' ,
> restart_mode = 'from_scratch' ,
> outdir = '/home/zul2/Tic-pwscf/' ,
> pseudo_dir = '/home/zul2/pwscf/fhi98PP/bin/Elements/Ham/' ,
> /
> &SYSTEM
> ibrav = 2,
> A = 4 ,
> B = 4 ,
> C = 4 ,
> cosAB = 0 ,
> cosAC = 0 ,
> cosBC = 0 ,
> nat = 2,
> ntyp = 2,
> ecutwfc = 20 ,
> ecutrho = 60 ,
> nspin = 2 ,
> starting_magnetization(1) = 0,
> starting_magnetization(2) = 0,
> /
> &ELECTRONS
> electron_maxstep = 100,
> /
> &IONS
> /
> &CELL
> /
> ATOMIC_SPECIES
> Ti 22.00000 22-Ti:h.ini
> C 6.00000 06-C:h.ini
> ATOMIC_POSITIONS crystal
> Ti 0.000000000 0.000000000 0.000000000
> C 0.500000000 0.500000000 0.500000000
> K_POINTS gamma
> ***********************************************************************************






From eyvaz_isaev at yahoo.com  Mon May  9 11:13:09 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 9 May 2005 02:13:09 -0700 (PDT)
Subject: [Pw_forum] error-but nothing
In-Reply-To: <20050509081806.15610.qmail@web15509.mail.cnb.yahoo.com>
Message-ID: <20050509091309.41198.qmail@web60316.mail.yahoo.com>

Hi,

More likely, you start a job on IBM SP. If so, it is a
known error, and  you should edit your input file
according 

&CONTROL
...
...
&end

and etc.

Bests,
Eyvaz.

--- ?? ?? <zhupwscf at yahoo.com.cn> wrote:

> Dear Dr. :
>         I have attached the input,output and the
> error files of the TiC in the affix as following:
>  
> The output file of TiC:
>
***************************************************************
> .Program PWSCF     v.2.1.3  starts ...
>      Today is 27Apr2005 at 21: 8:32 
>      Ultrasoft (Vanderbilt) Pseudopotentials
>      Current dimensions of program pwscf are:
>      ntypx =10   npk =40000  lmax = 3
>      nchix = 6  ndmx = 2000  nbrx =14 nqfx = 8
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from  read_namelists  : error #       136
>       reading namelist control 
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
>
*********************************************************************************
>  
> The input file of TiC:
>
************************************************************************************
>  &CONTROL
>                        title = TiC ,
>                  calculation = 'vc-relax' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir =
> '/home/zul2/Tic-pwscf/' ,
>                   pseudo_dir =
> '/home/zul2/pwscf/fhi98PP/bin/Elements/Ham/' ,
>  /
>  &SYSTEM
>                        ibrav = 2,
>                            A = 4 ,
>                            B = 4 ,
>                            C = 4 ,
>                        cosAB = 0 ,
>                        cosAC = 0 ,
>                        cosBC = 0 ,
>                          nat = 2,
>                         ntyp = 2,
>                      ecutwfc = 20 ,
>                      ecutrho = 60 ,
>                        nspin = 2 ,
>    starting_magnetization(1) = 0,
>    starting_magnetization(2) = 0,
>  /
>  &ELECTRONS
>             electron_maxstep = 100,
>  /
>  &IONS
>  /
>  &CELL
>  /
> ATOMIC_SPECIES
>    Ti   22.00000  22-Ti:h.ini 
>     C    6.00000  06-C:h.ini 
> ATOMIC_POSITIONS crystal 
>    Ti      0.000000000    0.000000000    0.000000000
>    
>     C      0.500000000    0.500000000    0.500000000
>    
> K_POINTS gamma 
>
***********************************************************************************
> 
> 
> Eyvaz Isaev <eyvaz_isaev at yahoo.com> ????:
> Dear Zhu,
> 
> There is a "nearsightseeing" principle in condensed
> matter physics. According to this principle I don't
> see your output file, therefore, I do not feel (or
> see) an error.
> 
> Bests,
> Eyvaz.
> 
> 
> --- ???? ??#1038;
> wrote:
> > Dear Eyvaz:
> > I'm grateful to you for helping me.
> > There is not pseudopotential for Co atom
> > except for fhi98pp pseudopotential of Co atom. The
> > output file said nothing but just error 136,
> > 
> > Best regards!
> > Yours sincerely,
> > L.Zhu
> > 
> > Eyvaz Isaev 
> ??#1169;?#1040;:
> > Hello,
> > 
> > It means that it does not depend on PsP, at least.
> 
> > I suggest, nobody will be able to say something 
> > until you send your ouput file.
> > 
> > Bests,
> > Eyvaz.
> > 
> > --- ?#1118;?? ?#8470;#1038;
> > wrote:
> > > Dear everyone:
> > > I'm a new user of pwscf, I use the fhi98pp 
> > > pseudopotential ,but there is an error 136, and
> > say
> > > nothing, I user other pseudopotential ,it's the
> > > same error. I don't know what's wrong.
> > > 
> > > 
> > > Best regards!
> > > 
> > > 
> > > 
> > > 
> > > ---------------------------------
> > > Do You Yahoo!?
> > >
> >
>
?#8470;#1118;#1030;?#1058;???#1038;#1029;?#1065;?#1169;?#1041;?#1081;?#1025;?#1062;???#1044;?#1110;???#1118;???#1059;?#1057;?#1079;????
> > 
> > __________________________________________________
> > Do You Yahoo!?
> > Tired of spam? Yahoo! Mail has the best spam
> > protection around 
> > http://mail.yahoo.com 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> > 
> > 
> > ---------------------------------
> > Do You Yahoo!?
> >
>
??#1118;#1030;??????#1029;?????#1041;?????#1062;???#1044;?????#1118;?????#1057;?#1079;????
> 
> __________________________________________________
> Do You Yahoo!?
> Tired of spam? Yahoo! Mail has the best spam
> protection around 
> http://mail.yahoo.com 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> 
> ---------------------------------
> Do You Yahoo!?
> ??????????????????????????????


__________________________________________________
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Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Mon May  9 11:32:11 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Mon, 9 May 2005 11:32:11 +0200 (CEST)
Subject: [Pw_forum] error-but nothing
In-Reply-To: <20050509081806.15610.qmail@web15509.mail.cnb.yahoo.com>
Message-ID: <Pine.LNX.4.44.0505091115310.13015-100000@yello.theochem.ruhr-uni-bochum.de>

On Mon, 9 May 2005, [gb2312] ?? ?? wrote:

> Dear Dr. :

>         I have attached the input,output and the error files of the TiC
> in the affix as following:


hi,

in addition to the other remarks about your input,
there is another problem:

> ************************************************************************************
>  &CONTROL
>                        title = TiC ,
>                  calculation = 'vc-relax' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = '/home/zul2/Tic-pwscf/' ,
>                   pseudo_dir = '/home/zul2/pwscf/fhi98PP/bin/Elements/Ham/' ,

this is pointing to the directory of _input_ files for _generating_ 
norm-conserving pseudopotentials with the fhipp code.

[...]

> ATOMIC_SPECIES
>    Ti   22.00000  22-Ti:h.ini 
>     C    6.00000  06-C:h.ini 

this is referring to the input files as suspected above,
so that will never work. to use pseudopotentials from the
fhipp package, you first have to _generate_ and test them
(see the excellent tutorial shipped with it), and then convert
them to the UPF format using fhi2upf.x.

for both elements, however, there are ready to use
pseudopotentials available at http://www.pwscf.org/pseudo.htm 
(just make sure, that you are using consistent functionals). 

i assume, this input was just to see whether you can run the
code at all, right?

if not, you should also worry about your plane wave cutoff 
and the k-point sampling...

regards,
	axel.


> ATOMIC_POSITIONS crystal 
>    Ti      0.000000000    0.000000000    0.000000000    
>     C      0.500000000    0.500000000    0.500000000    
> K_POINTS gamma 
> ***********************************************************************************
> 
> 
> Eyvaz Isaev <eyvaz_isaev at yahoo.com> ????:
> Dear Zhu,
> 
> There is a "nearsightseeing" principle in condensed
> matter physics. According to this principle I don't
> see your output file, therefore, I do not feel (or
> see) an error.
> 
> Bests,
> Eyvaz.
> 
> 
> --- ???? ??#1038;
> wrote:
> > Dear Eyvaz:
> > I'm grateful to you for helping me.
> > There is not pseudopotential for Co atom
> > except for fhi98pp pseudopotential of Co atom. The
> > output file said nothing but just error 136,
> > 
> > Best regards!
> > Yours sincerely,
> > L.Zhu
> > 
> > Eyvaz Isaev 
> ??#1169;?#1040;:
> > Hello,
> > 
> > It means that it does not depend on PsP, at least. 
> > I suggest, nobody will be able to say something 
> > until you send your ouput file.
> > 
> > Bests,
> > Eyvaz.
> > 
> > --- ?#1118;?? ?#8470;#1038;
> > wrote:
> > > Dear everyone:
> > > I'm a new user of pwscf, I use the fhi98pp 
> > > pseudopotential ,but there is an error 136, and
> > say
> > > nothing, I user other pseudopotential ,it's the
> > > same error. I don't know what's wrong.
> > > 
> > > 
> > > Best regards!
> > > 
> > > 
> > > 
> > > 
> > > ---------------------------------
> > > Do You Yahoo!?
> > >
> >
> ?#8470;#1118;#1030;?#1058;???#1038;#1029;?#1065;?#1169;?#1041;?#1081;?#1025;?#1062;???#1044;?#1110;???#1118;???#1059;?#1057;?#1079;????
> > 
> > __________________________________________________
> > Do You Yahoo!?
> > Tired of spam? Yahoo! Mail has the best spam
> > protection around 
> > http://mail.yahoo.com 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> > 
> > 
> > ---------------------------------
> > Do You Yahoo!?
> > ??#1118;#1030;??????#1029;?????#1041;?????#1062;???#1044;?????#1118;?????#1057;?#1079;????
> 
> __________________________________________________
> Do You Yahoo!?
> Tired of spam? Yahoo! Mail has the best spam protection around 
> http://mail.yahoo.com 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> 
> ---------------------------------
> Do You Yahoo!?
> ??????????????????????????????

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From rjxiao at blem.ac.cn  Mon May  9 15:31:42 2005
From: rjxiao at blem.ac.cn (Ruijuan Xiao)
Date: Mon, 9 May 2005 21:31:42 +0800
Subject: [Pw_forum] About spilling parameter
Message-ID: <20050509133130.BE5AA112783@democritos.sissa.it>

Dear Stefano de Girocoli,
Thanks very much for your detailed explanation about the spilling parameter.I'll check my calculations.

Best regards,

Yours sincerely,
Ruijuan Xiao




From giannozz at nest.sns.it  Mon May  9 19:46:40 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 9 May 2005 17:46:40 +0000
Subject: [Pw_forum] optimal alpha not found
In-Reply-To: <20050505174333.98271.qmail@web60322.mail.yahoo.com>
References: <20050505174333.98271.qmail@web60322.mail.yahoo.com>
Message-ID: <200505091746.40881.giannozz@nest.sns.it>

On Thursday 05 May 2005 17:43, Eyvaz Isaev wrote:

> Actually, the error means that the Ewald sum (ion-ion
> energy contribution) could not converge for some
> reason. I have to remind that the Ewald sum consists 
> of two parts: erf(\alpha R)/R and erfc(\alpha R)/R.
> The first term has a fast convergence in G-space,
> while  the second term converges in R-space.
> There are also 2 \alpha-dependent contributions,
> excluded from sums.
> Optimum \alpha has to be chosen so that it gives good
> convergence for both G-, and R- sums.

the exact meaning of the error is that the code (PW/ewald.f90)
could not determine a value for alpha giving a converged 
G-space sum for the available set of G-vectors. "Optimal"
is somewhat misleading in this respect. The only reasons
for such error I can think of, iare either a very weird structure,
or an exceedingly low cutoff

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From xinjie at physics.rutgers.edu  Mon May  9 17:50:45 2005
From: xinjie at physics.rutgers.edu (Xinjie Wang)
Date: Mon, 09 May 2005 11:50:45 -0400
Subject: [Pw_forum] A question about generating NC-pseudopotential for Fe
Message-ID: <427F86D5.2020102@physics.rutgers.edu>

Dear all,

I had a hard time in generating Norm-conserving pseudopotential
with semi-core 3s2 3p6 in valence.

I used the configuration 3s2 3p6 3d6 4s2 and set pseudotype=2.
The pseudo wavefunctions are:
3P  2  1  6.00  0.0  2.0   2.0
3S  1  0  2.00  0.0  2.0   2.0
3D  3  2  6.0   0.0  2.0    2.0
4S  4  0  2.00  0.0  2.0   2.0

I tried different cutoffs and local potentials, but always got error
meassages
Try bisec   -11.63726105189093       -1.7094082748748320E-004
Try bisec   -11.63726105189093        -6.017343181902373

I am wondering if  LD1 can handle 3S and 4S at the same time.

Many thanks in advance!

Xinjie Wang










From eyvaz_isaev at yahoo.com  Mon May  9 18:30:41 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 9 May 2005 09:30:41 -0700 (PDT)
Subject: [Pw_forum] optimal alpha not found
In-Reply-To: 6667
Message-ID: <20050509163041.19818.qmail@web60311.mail.yahoo.com>

Dear Paolo,

Thanks for correction.

Bests,
Eyvaz.
--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> On Thursday 05 May 2005 17:43, Eyvaz Isaev wrote:
> 
> > Actually, the error means that the Ewald sum
> (ion-ion
> > energy contribution) could not converge for some
> > reason. I have to remind that the Ewald sum
> consists 
> > of two parts: erf(\alpha R)/R and erfc(\alpha
> R)/R.
> > The first term has a fast convergence in G-space,
> > while  the second term converges in R-space.
> > There are also 2 \alpha-dependent contributions,
> > excluded from sums.
> > Optimum \alpha has to be chosen so that it gives
> good
> > convergence for both G-, and R- sums.
> 
> the exact meaning of the error is that the code
> (PW/ewald.f90)
> could not determine a value for alpha giving a
> converged 
> G-space sum for the available set of G-vectors.
> "Optimal"
> is somewhat misleading in this respect. The only
> reasons
> for such error I can think of, iare either a very
> weird structure,
> or an exceedingly low cutoff
> 
> Paolo
> 
> -- 
> Paolo Giannozzi             e-mail: 
> giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876,
> Fax:-563513 
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


		
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From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Mon May  9 20:54:01 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Mon, 9 May 2005 20:54:01 +0200 (CEST)
Subject: [Pw_forum] A question about generating NC-pseudopotential for
 Fe
In-Reply-To: <427F86D5.2020102@physics.rutgers.edu>
Message-ID: <Pine.LNX.4.44.0505092026580.10903-100000@yello.theochem.ruhr-uni-bochum.de>

On Mon, 9 May 2005, Xinjie Wang wrote:

XW> Dear all,

dear xinjie wang,

XW> I had a hard time in generating Norm-conserving pseudopotential
XW> with semi-core 3s2 3p6 in valence.
XW> 
XW> I used the configuration 3s2 3p6 3d6 4s2 and set pseudotype=2.
XW> The pseudo wavefunctions are:
XW> 3P  2  1  6.00  0.0  2.0   2.0
XW> 3S  1  0  2.00  0.0  2.0   2.0
XW> 3D  3  2  6.0   0.0  2.0    2.0
XW> 4S  4  0  2.00  0.0  2.0   2.0

hmmm, isn't a rcut of 2.0 is a little large 
for that kind of atom?

XW> I tried different cutoffs and local potentials, but always got error
XW> meassages
XW> Try bisec   -11.63726105189093       -1.7094082748748320E-004
XW> Try bisec   -11.63726105189093        -6.017343181902373
XW> 
XW> I am wondering if  LD1 can handle 3S and 4S at the same time.

for the Troullier-Martins scheme of generating 
norm-conserving pseudopotentials 4S has to be empty.

regards,
	axel.

XW> 
XW> Many thanks in advance!
XW> 
XW> Xinjie Wang
XW> 
XW> 
XW> 
XW> 
XW> 
XW> 
XW> 
XW> 
XW> _______________________________________________
XW> Pw_forum mailing list
XW> Pw_forum at pwscf.org
XW> http://www.democritos.it/mailman/listinfo/pw_forum
XW> 
XW> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From xinjie at physics.rutgers.edu  Mon May  9 21:29:10 2005
From: xinjie at physics.rutgers.edu (Xinjie Wang)
Date: Mon, 09 May 2005 15:29:10 -0400
Subject: [Pw_forum] A question about generating NC-pseudopotential for
 Fe
In-Reply-To: <Pine.LNX.4.44.0505092026580.10903-100000@yello.theochem.ruhr-uni-bochum.de>
References: <Pine.LNX.4.44.0505092026580.10903-100000@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <427FBA06.2050606@physics.rutgers.edu>

Dear Axel Kohlmeyer

Thanks a lot for your reply.

>XW> I used the configuration 3s2 3p6 3d6 4s2 and set pseudotype=2.
>XW> The pseudo wavefunctions are:
>XW> 3P  2  1  6.00  0.0  2.0   2.0
>XW> 3S  1  0  2.00  0.0  2.0   2.0
>XW> 3D  3  2  6.0   0.0  2.0    2.0
>XW> 4S  4  0  2.00  0.0  2.0   2.0
>
>hmmm, isn't a rcut of 2.0 is a little large 
>for that kind of atom?
>
>  
>
I tried many other rcuts and the results are the same.

>XW> I tried different cutoffs and local potentials, but always got error
>XW> meassages
>XW> Try bisec   -11.63726105189093       -1.7094082748748320E-004
>XW> Try bisec   -11.63726105189093        -6.017343181902373
>XW> 
>XW> I am wondering if  LD1 can handle 3S and 4S at the same time.
>
>for the Troullier-Martins scheme of generating 
>norm-conserving pseudopotentials 4S has to be empty.
>
>  
>
In /atomic_doc/pseduo-gen.tex ,  it is said that multiple projectors per 
angular momentum in NC-PP are allowed.
Do you mean that the second or third projector should not be generated 
from occupied states (for example 4s2)?

Best,
Xinjie





From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Mon May  9 21:49:44 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Mon, 9 May 2005 21:49:44 +0200 (CEST)
Subject: [Pw_forum] A question about generating NC-pseudopotential for
 Fe
In-Reply-To: <427FBA06.2050606@physics.rutgers.edu>
Message-ID: <Pine.LNX.4.44.0505092139390.20753-100000@yello.theochem.ruhr-uni-bochum.de>

On Mon, 9 May 2005, Xinjie Wang wrote:

dear xinjie,

XW> Dear Axel Kohlmeyer
XW> 
XW> >XW> I used the configuration 3s2 3p6 3d6 4s2 and set pseudotype=2.
XW> >XW> The pseudo wavefunctions are:
XW> >XW> 3P  2  1  6.00  0.0  2.0   2.0
XW> >XW> 3S  1  0  2.00  0.0  2.0   2.0
XW> >XW> 3D  3  2  6.0   0.0  2.0    2.0
XW> >XW> 4S  4  0  2.00  0.0  2.0   2.0
XW> >
XW> >hmmm, isn't a rcut of 2.0 is a little large 
XW> >for that kind of atom?
XW> >
XW> I tried many other rcuts and the results are the same.

ok. so rcut is not the issue.

XW> >XW> I tried different cutoffs and local potentials, but always got error
XW> >XW> meassages
XW> >XW> Try bisec   -11.63726105189093       -1.7094082748748320E-004
XW> >XW> Try bisec   -11.63726105189093        -6.017343181902373
XW> >XW> 
XW> >XW> I am wondering if  LD1 can handle 3S and 4S at the same time.
XW> >
XW> >for the Troullier-Martins scheme of generating 
XW> >norm-conserving pseudopotentials 4S has to be empty.
XW> >
XW> >  
XW> >
XW> In /atomic_doc/pseduo-gen.tex ,  it is said that multiple projectors per 
XW> angular momentum in NC-PP are allowed.
XW> Do you mean that the second or third projector should not be generated 
XW> from occupied states (for example 4s2)?

sorry, my mistake. i have overlooked, that you have set
pseudotype to 2. i have no experience with that kind
of pseudopotential. perhaps somebody else can help.

you may want to try the cvs version of the espresso code 
instead. perhaps the problem that you are seeing has been 
fixed in the meantime. 

regards,
	axel.

XW> 
XW> Best,
XW> Xinjie
XW> 
XW> 
XW> 
XW> _______________________________________________
XW> Pw_forum mailing list
XW> Pw_forum at pwscf.org
XW> http://www.democritos.it/mailman/listinfo/pw_forum
XW> 
XW> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From phyliul at nus.edu.sg  Tue May 10 05:13:08 2005
From: phyliul at nus.edu.sg (Liu Lei)
Date: Tue, 10 May 2005 11:13:08 +0800
Subject: [Pw_forum] electron-phonon interaction coefficient lambda of MgB2 by PWscf?
Message-ID: <353B84412D651A43BA886B3EDCDB8B9A06A761@MBOX03.stf.nus.edu.sg>

Dear all,

 

I calculated electron-phonon interaction coefficient lambda of MgB2 by
PWscf.

I got the value lambda=0.6, it seems a little bit too small.

 

Anyone try MgB2 before, would you please kindly give me some suggestions
and comments?

 

The below is my setting. 

 

Thanks and regards,

 

LIU, LEI

 

PSEUDO_LIST="B.pz-vbc.UPF Mg.pz-n-vbc.UPF "

 

Electronic # self-consistent calculation and # non self-consistent
calculation

K_POINTS (automatic)

24  24  12  0  0  0             

 

 # denser grid

K_POINTS (automatic)

48  48  24  0  0  0                                   

 

Phonon integration at 

K_POINTS (automatic)

6  6  6  0  0  0                                   

 

 

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From giannozz at nest.sns.it  Tue May 10 11:47:22 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 10 May 2005 09:47:22 +0000
Subject: [Pw_forum] A question about generating NC-pseudopotential for Fe
In-Reply-To: <427F86D5.2020102@physics.rutgers.edu>
References: <427F86D5.2020102@physics.rutgers.edu>
Message-ID: <200505100947.22377.giannozz@nest.sns.it>

On Monday 09 May 2005 15:50, Xinjie Wang wrote:

> I had a hard time in generating Norm-conserving
> pseudopotential with semi-core 3s2 3p6 in valence.

you had a hard time in generating a hard pseudopotential :-)

> I used the configuration 3s2 3p6 3d6 4s2 and set pseudotype=2

i.e. more than one state per angular momentum, nonlocal form.

> I am wondering if  LD1 can handle 3S and 4S at the same time.

presently you cannot use both 3s and 4s states to generate a 
(norm-conserving) pseudopotential, because the pseudization 
may produce only nodeless pseudo-states.

For the case pseudotype=1, i.e. one state per angular momentum, 
semilocal form, the procedure is explained in some detail in the
notes: atomic_doc/pseudo-gen.tex . Remember to check for the 
nonlocal form as well (convert the PP with the auxiliaty codes in
upftools/). In any event, you will get a horribly hard PP.

P.

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Tue May 10 12:05:21 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 10 May 2005 10:05:21 +0000
Subject: [Pw_forum] to Paolo Giannozzi
In-Reply-To: <200505051355.j45DtbMp003676@mail.ihep.ac.cn>
References: <200505051355.j45DtbMp003676@mail.ihep.ac.cn>
Message-ID: <200505101005.21412.giannozz@nest.sns.it>

On Thursday 05 May 2005 14:16, Shaorui Sun wrote:

> I have change the value of "zval" from 2 to 12,but the output
> information is still seems like that of last time [...]

You were using pseudotype=2 with only one state per angular 
momentum (you can) and E=0.15 Ry for 3d:

> 4S  1  0  2.00  0.00  2.30  2.30  1
> 4P  2  1  0.00  0.00  2.30  2.30  1
> 3D  3  2 10.00  0.15  2.30  2.30  1 

You should use instead  the bound state energy for 3d 
(specify 0.00 instead of 0.15). Note that the resulting PP 
will be horribly hard.

P.

-- 
Paolo Giannozzi             e-mail:  p.giannozzi at sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Tue May 10 16:00:51 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 10 May 2005 14:00:51 +0000
Subject: [Pw_forum] Ram.x
In-Reply-To: <BAY103-F1160EBE14B48425062A753AF1B0@phx.gbl>
References: <BAY103-F1160EBE14B48425062A753AF1B0@phx.gbl>
Message-ID: <200505101400.51170.giannozz@nest.sns.it>

On Friday 06 May 2005 07:37, Stefano Angioletti wrote:

> I'm receiving this error message "k+b is not a k point" when 
> trying to run ram.x for the calculation of the Raman tensor

you followed example 15, didn't you?

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From xinjie at physics.rutgers.edu  Tue May 10 17:21:59 2005
From: xinjie at physics.rutgers.edu (Xinjie Wang)
Date: Tue, 10 May 2005 11:21:59 -0400
Subject: [Pw_forum] A question about generating NC-pseudopotential for
 Fe
In-Reply-To: <200505100947.22377.giannozz@nest.sns.it>
References: <427F86D5.2020102@physics.rutgers.edu> <200505100947.22377.giannozz@nest.sns.it>
Message-ID: <4280D196.4030204@physics.rutgers.edu>

Dear, Paolo

Thanks a lot.

>>I am wondering if  LD1 can handle 3S and 4S at the same time.
>>    
>>
>
>presently you cannot use both 3s and 4s states to generate a 
>(norm-conserving) pseudopotential, because the pseudization 
>may produce only nodeless pseudo-states.
>  
>
I see.

>For the case pseudotype=1, i.e. one state per angular momentum, 
>semilocal form, the procedure is explained in some detail in the
>notes: atomic_doc/pseudo-gen.tex . Remember to check for the 
>nonlocal form as well (convert the PP with the auxiliaty codes in
>upftools/). In any event, you will get a horribly hard PP.
>  
>
My purpose is to generate a NC-PP for Fe as good as possible regardless 
of how hard it is.
In this case of pseudotype=2, rel=2, can I use more than one projector 
(not state) per
angular momentum to get good results?

Best,
Xinjie


From giannozz at nest.sns.it  Tue May 10 21:07:25 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 10 May 2005 21:07:25 +0200
Subject: [Pw_forum] A question about generating NC-pseudopotential for Fe
In-Reply-To: <4280D196.4030204@physics.rutgers.edu>
References: <427F86D5.2020102@physics.rutgers.edu> <200505100947.22377.giannozz@nest.sns.it> <4280D196.4030204@physics.rutgers.edu>
Message-ID: <200505102107.25100.giannozz@nest.sns.it>

On Tuesday 10 May 2005 17:21, Xinjie Wang wrote:

> My purpose is to generate a NC-PP for Fe as good as possible regardless
> of how hard it is.
> In this case of pseudotype=2, rel=2, can I use more than one projector
> (not state) per angular momentum to get good results?

My understanding is that you can use the semicore (3s) state and another 
(unbound) state at an energy not too close and not too far from the energy
of the former. Presently you cannot use both the semicore and the valence 
(4s) state: they have to be orthogonal to each other, i.e. the valence state
has to have a node, and this is not presently implemented.

I have always used only the semicore states in such cases, but the
resulting PPs are not exceedingly accurate: they work very well in
the energy region around semicore states, less so around valence
states. Of course it would be preferrable to use more than one 
projector (i.e. state, bound or unbound) per angular momentum

Paolo


From marzari at MIT.EDU  Wed May 11 02:43:26 2005
From: marzari at MIT.EDU (Nicola Marzari)
Date: Tue, 10 May 2005 20:43:26 -0400
Subject: [Pw_forum] A question about generating NC-pseudopotential for
 Fe
In-Reply-To: <200505102107.25100.giannozz@nest.sns.it>
References: <427F86D5.2020102@physics.rutgers.edu> <200505100947.22377.giannozz@nest.sns.it> <4280D196.4030204@physics.rutgers.edu> <200505102107.25100.giannozz@nest.sns.it>
Message-ID: <4281552E.7090509@mit.edu>


Dear Xinjie,


maybe you could keep the 3s in the core, and have only the 3p in 
valence. Then, you end up with a 14 e- psp with a s channel tuned
for the 4s; you could test this against the 16 e- ultrasoft 
pseudopotentials from the pwscf database Fe.pbe-sp-van.UPF and 
Fe.pbe-sp-van_mit.UPF (the latter one is tuned for ionic configurations
- i.e. Fe 2+ and 3+).

A very good test for accuracy are the energy splitting of the multiplets 
- I'll send you a table of what we have obtained.

Best,

			nicola

Paolo Giannozzi wrote:

> On Tuesday 10 May 2005 17:21, Xinjie Wang wrote:
> 
> 
>>My purpose is to generate a NC-PP for Fe as good as possible regardless
>>of how hard it is.
>>In this case of pseudotype=2, rel=2, can I use more than one projector
>>(not state) per angular momentum to get good results?
> 
> 
> My understanding is that you can use the semicore (3s) state and another 
> (unbound) state at an energy not too close and not too far from the energy
> of the former. Presently you cannot use both the semicore and the valence 
> (4s) state: they have to be orthogonal to each other, i.e. the valence state
> has to have a node, and this is not presently implemented.
> 
> I have always used only the semicore states in such cases, but the
> resulting PPs are not exceedingly accurate: they work very well in
> the energy region around semicore states, less so around valence
> states. Of course it would be preferrable to use more than one 
> projector (i.e. state, bound or unbound) per angular momentum
> 
> Paolo
> _______________________________________________
> 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 617.2586534  marzari at mit.edu  http://nnn.mit.edu


From yuwen_66 at yahoo.com  Sat May 14 04:55:50 2005
From: yuwen_66 at yahoo.com (W. YU)
Date: Fri, 13 May 2005 19:55:50 -0700 (PDT)
Subject: [Pw_forum] M3 phonon degeneracy of ReO3
Message-ID: <20050514025550.61966.qmail@web51004.mail.yahoo.com>

Dear PW users, 

I am now doing first principles phonon dispersion
caculations using PW on a system similar to ReO3(
which is ABO3 perovskite structure without A atom).
For this reason, I have read several papers concerning
this structure including PRB V33, 4793 (1986). In this
paper( also in the paper by J. D. Axe cited by this
paper ), the soft phonon M3 mode is said to be triply
degenerate corresponding to the Octhedra rotation
around three principle axes. But from theoretical
analysis, as done by E. Wigner (Phys. Rev. V50,
58(1936)) and R. A. Cowley (Phys. Rev. V134 A981
(1964)), there is no triply degenerate modes at M
point, only doubly degenerate and nondegenerate modes.
Especially, the M3 mode is nondegenerate. My
calculation also similar to the theoretical analysis.
But since several well cited papers mentioned the
triplet degeneracy of M3, I am confused about this.
Maybe I misunderstood something here, but I just
couldn't figure it out.

This question may be unsuitable for this group, but I
can't find the original authors such as J. D. Axe
's information to consult. So I post it here, hope
someone might be interested in it. Your kind reply
would be much appreciated.

W. YU


 



		
Discover Yahoo! 
Have fun online with music videos, cool games, IM and more. Check it out! 
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From giannozz at nest.sns.it  Sat May 14 17:35:47 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 14 May 2005 15:35:47 +0000
Subject: [Pw_forum] M3 phonon degeneracy of ReO3
In-Reply-To: <20050514025550.61966.qmail@web51004.mail.yahoo.com>
References: <20050514025550.61966.qmail@web51004.mail.yahoo.com>
Message-ID: <200505141535.47526.giannozz@nest.sns.it>

On Saturday 14 May 2005 02:55, W. YU wrote:

> I am now doing first principles phonon dispersion
> caculations using PW on a system similar to ReO3(
> which is ABO3 perovskite structure without A atom).
> [...] the soft phonon M3 mode is said to be triply
> degenerate corresponding to the Octhedra rotation
> around three principle axes. But from theoretical
> analysis, as done by E. Wigner (Phys. Rev. V50,
> 58(1936)) and R. A. Cowley (Phys. Rev. V134 A981
> (1964)), there is no triply degenerate modes at M
> point, only doubly degenerate and nondegenerate
> modes. Especially, the M3 mode is nondegenerate.

I know nothing about the specific materials, so I am
just guessing: maybe at each q-vector M the M3 modes
is nondegenerate, but there are three distinct q-vectors
for M, related by symmetry?

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From damians at MIT.EDU  Thu May 19 00:30:17 2005
From: damians at MIT.EDU (Damian A Scherlis Perel)
Date: Wed, 18 May 2005 18:30:17 -0400 (EDT)
Subject: [Pw_forum] LDA+U and noncollinear spin
In-Reply-To: <4280D196.4030204@physics.rutgers.edu>
Message-ID: <Pine.GSO.4.30L.0505181812330.6191-100000@grumpy-fuzzball.mit.edu>

 Dear all,

 is the LDA+U method operational for noncollinear
 spin calculations in espresso-2.1.3 ?
 I thought it is because the subroutine PWNC/vhpsi.f90 has
 been modified with respect to PW/vhpsi.f90, but
 in my trial runs the code crashes with the message

Atomic wfc used for LDA+U Projector are NOT orthogonalized

 Any help will be greatly appreciated.
 Thanks!
                       damian

 ------------------------
 Damian Scherlis
 Department of Materials Science & Engineering
 Massachusetts Institute of Technology
 damians at mit.edu
 617 253 6026



From degironc at sissa.it  Thu May 19 09:39:10 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Thu, 19 May 2005 09:39:10 +0200
Subject: [Pw_forum] LDA+U and noncollinear spin
References: <Pine.GSO.4.30L.0505181812330.6191-100000@grumpy-fuzzball.mit.edu>
Message-ID: <428C429E.5000804@sissa.it>

unfortunately not.

The two features have been developped independently and their joint use
is currently unsafe (nobody thought about it so far).
The easy  thing is to add an error message that stops the code when one asks
to use them toghether (it will be added in the CVS version).
The difficult one is to work out what LDA+U should be in the non-collinear
case.... any help is welcome for that.

Stefano de Gironcoli

Damian A Scherlis Perel wrote:

> Dear all,
>
> is the LDA+U method operational for noncollinear
> spin calculations in espresso-2.1.3 ?
> I thought it is because the subroutine PWNC/vhpsi.f90 has
> been modified with respect to PW/vhpsi.f90, but
> in my trial runs the code crashes with the message
>
>Atomic wfc used for LDA+U Projector are NOT orthogonalized
>
> Any help will be greatly appreciated.
> Thanks!
>                       damian
>
> ------------------------
> Damian Scherlis
> Department of Materials Science & Engineering
> Massachusetts Institute of Technology
> damians at mit.edu
> 617 253 6026
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>






From himanshu at apsara.barc.ernet.in  Fri May 20 06:24:39 2005
From: himanshu at apsara.barc.ernet.in (himanshu at apsara.barc.ernet.in)
Date: Fri, 20 May 2005 09:54:39 +0530 (IST)
Subject: [Pw_forum] elastic constant
Message-ID: <1116563079.428d66871cc8b@bts.barc.ernet.in>

Dear All
I want to calculate elastic constant of an orthorhombic system using stress 
calculation. I have gone through many papers. There it is written that to 
determine nine elastic constant, three orthorhombic and one triclinic strain is 
requred. But I could not understand whether the strain should be volume 
conserving or not. And what orthorhombic, triclinic matrix I sould use.I will 
appreciate your help.
With Best Regards
Himanshu



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



From lijun_physics at yahoo.com.cn  Mon May 23 05:49:38 2005
From: lijun_physics at yahoo.com.cn (=?gb2312?q?=C1=A2=BE=FC=20=D5=C5?=)
Date: Mon, 23 May 2005 11:49:38 +0800 (CST)
Subject: [Pw_forum] About eigenvector of phonon
Message-ID: <20050523034939.92895.qmail@web15605.mail.cnb.yahoo.com>

Dear all,
I am doning some phonon calculations ,and I wanted to know schematic
 representations of the atomic motions for some phonon modes.how to do it ,and is there some software designed for it?
Best Regards
Lijun Zhang
 



---------------------------------
Do You Yahoo!?
150??MP3????????????
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From giannozz at nest.sns.it  Mon May 23 12:02:08 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 23 May 2005 10:02:08 +0000
Subject: [Pw_forum] About eigenvector of phonon
In-Reply-To: <20050523034939.92895.qmail@web15605.mail.cnb.yahoo.com>
References: <20050523034939.92895.qmail@web15605.mail.cnb.yahoo.com>
Message-ID: <200505231002.08579.giannozz@nest.sns.it>

On Monday 23 May 2005 03:49, ?? ? wrote:

> I am doing some phonon calculations ,and I wanted to know
> schematice representations of the atomic motions for some
> phonon modes. How to do it, and is there some software 
> designed for it? Best Regards 

for q=0 phonons, program "dynmat.x" produces a file in
a format that can be read and plotted by "molden".

P.

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From lijun_physics at yahoo.com.cn  Tue May 24 10:03:03 2005
From: lijun_physics at yahoo.com.cn (zhanglijun)
Date: Tue, 24 May 2005 16:03:03 +0800 (CST)
Subject: [Pw_forum] About eigenvector of phonon
In-Reply-To: 6667
Message-ID: <20050524080303.3685.qmail@web15604.mail.cnb.yahoo.com>

Hi,Paolo Giannozzi,
How about q is not equal to 0?
Is the program "dynmat.x" appropriate?
Bests,
Zhanglijun  
  
Paolo Giannozzi <giannozz at nest.sns.it> ??:
On Monday 23 May 2005 03:49, ?? ? wrote:

> I am doing some phonon calculations ,and I wanted to know
> schematice representations of the atomic motions for some
> phonon modes. How to do it, and is there some software 
> designed for it? Best Regards 

for q=0 phonons, program "dynmat.x" produces a file in
a format that can be read and plotted by "molden".

P.

-- 
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



---------------------------------
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From giannozz at nest.sns.it  Tue May 24 13:48:53 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 24 May 2005 11:48:53 +0000
Subject: [Pw_forum] About eigenvector of phonon
In-Reply-To: <20050524080303.3685.qmail@web15604.mail.cnb.yahoo.com>
References: <20050524080303.3685.qmail@web15604.mail.cnb.yahoo.com>
Message-ID: <200505241148.53979.giannozz@nest.sns.it>

On Tuesday 24 May 2005 08:03, zhanglijun wrote:

> How about q is not equal to 0?
> Is the program "dynmat.x" appropriate?

it might actually work for q!=0 as well (no warranty that it does). 
Of course, you have to supply the dynamical matrix for the desired
q and not to impose acoustic sum rule. 

P.

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From sunsr at ihep.ac.cn  Wed May 25 07:15:31 2005
From: sunsr at ihep.ac.cn (Shaorui Sun)
Date: Wed, 25 May 2005 13:15:31 +0800
Subject: [Pw_forum] question about the example2
Message-ID: <200505250453.j4P4rUfJ024794@mail.ihep.ac.cn>

Dear all:
     The example2 is about the phonon mode computation of Gamma and X points for the silicon. In the example, the k-points
were set as:
 K_POINTS
  10
   0.1250000  0.1250000  0.1250000   1.00
   0.1250000  0.1250000  0.3750000   3.00
   0.1250000  0.1250000  0.6250000   3.00
   0.1250000  0.1250000  0.8750000   3.00
   0.1250000  0.3750000  0.3750000   3.00
   0.1250000  0.3750000  0.6250000   6.00
   0.1250000  0.3750000  0.8750000   6.00
   0.1250000  0.6250000  0.6250000   3.00
   0.3750000  0.3750000  0.3750000   1.00
   0.3750000  0.3750000  0.6250000   3.00
-----------------------------------------------------
the results are reasonable agree with the experimental results. But when I use those K-points for the K(0.75,0.75,0) and L(0.5,0.5,0.5) points, the results are not good (L(TA)) which are listed in the 2nd column of the table . 

    I also use k-points automatic generated with :
K_POINTS automatic
  8 8 8   1 1 1
the wavelengths of the phonon modes for the four points (listed in the 3rd column of the table)are all different from the experimental results, especially for the low frequency modes, such as the X(TA) and L(TA).


***********************************************************************************************
------------------------------------------------------------------------------------------
             experimental(cm-1)      special points        automatic generation
                                  computational(cm-1)     computational(cm-1)
Gamma(TO)      517                    510                     501
Gamma(LO)      517                    510                     501
X(TA)          150                    140                     212
X(LA)          410                    408                     427
X(TO)          463                    458                     468
X(LO)          410                    408                     427
L(TA)          114                    190                     190
L(LA)          378                    402                     398
L(TO)          487                    509                     498
L(LO)          417                    437                     424
---------------------------------------------------------------------------------------
************************************************************************************************
the experimental result get from the paper: P.R.B. 43, 7231 Paolo Giannozzi,Stefano de Gironcoli, Pasquale Pavone and Stefano Baroni 


the pw input file for the X point with k-poins generated automatically is shown as follows:
  &control
    calculation='phonon'
    prefix  = 'Si-X'
    pseudo_dir = '/home/wien2k/pw/pseudo/',
    outdir='/biology/wien2k/pwwork/Si/v0/X/'
 /
 &system    
    ibrav=  2, celldm(1) =10.263107, nat=  2, ntyp= 1,
    ecutwfc =18.0, 
 /
 &electrons
    conv_thr =  1.0d-8
 /
 &phonon
    xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
 /
ATOMIC_SPECIES
 Si  28.086  Si.vbc.UPF
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00 
 Si 0.25 0.25 0.25 
K_POINTS automatic
  8 8 8   1 1 1
-----------------------------------------

while the ph files for the X point is shown as follows :
 &inputph
  tr2_ph=1.0d-14,
  prefix='Si-X',
  amass(1)=28.08,
  outdir='/biology/wien2k/pwwork/Si/v0/X/',
  fildyn='Si-X.dynX',
 /
1.0 0.0 0.0
------------------------------------------------------
Why the k-points generated with automatic mode  could not get the right results, or Is there something wrong in my input files? Is there deeply difference between the two ways of setting k-points? Must I produce different k-points for different points in reciprocal space by hand, and how to do that for the K and L points?
Any direction,comments or examples are appreciated!    


 
 




Best Regards!
                        S. R. Sun
---------------------------------------------
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
P. O. Box 918, 100049 Beijing
P. R. China
Tel: 0086+10 88236710
email:sunsr at ihep.ac.cn



From geminisampson at yahoo.com.cn  Wed May 25 11:59:22 2005
From: geminisampson at yahoo.com.cn (Gemini Sampson)
Date: Wed, 25 May 2005 02:59:22 -0700 (PDT)
Subject: [Pw_forum] Setup Problems!
Message-ID: <20050525095922.99108.qmail@web15006.mail.cnb.yahoo.com>

Those are the details:
checking for library containing zggev... no
in /usr/local/lib: checking for library containing zggev... no
in /home/pwscf/lib: checking for library containing zggev... no
checking for library containing fftwnd... no
in /usr/local/lib: checking for library containing fftwnd... no
in /home/pwscf/lib: checking for library containing fftwnd... -lfftw
checking for library containing dgemm... -lf77blas
checking for library containing zggev... no
in /usr/local/lib: checking for library containing zggev... no
in /home/pwscf/lib: checking for library containing zggev... no
checking for library containing mpi_init... no
setting LIBS... -lf77blas -latlas -lg2c -L/home/pwscf/lib -lfftw
checking for library containing mpi_init... (cached) no
checking for library containing zggev... (cached) no
checking for library containing fftwnd... (cached) -lfftw

checking fftw.h usability... no
checking fftw.h presence... no
checking for fftw.h... no

The following libraries have been found:
  LIBS= -lf77blas -latlas -lg2c -L/home/pwscf/lib -lfftw 
  WARNING: fftw library detected, but fftw.h not found

It cannot find "zggev","fftwnd","fftw.h".Is it important?
Where can I get them?

		
---------------------------------
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From g.ballabio at cineca.it  Wed May 25 12:26:14 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Wed, 25 May 2005 12:26:14 +0200 (MEST)
Subject: [Pw_forum] Setup Problems!
In-Reply-To: <20050525095922.99108.qmail@web15006.mail.cnb.yahoo.com> (from
	geminisampson@yahoo.com.cn on Wed May 25 11:59:22 2005)
References: <20050525095922.99108.qmail@web15006.mail.cnb.yahoo.com>
Message-ID: <1117016768l.12064l.0l@nb-ballabio.cineca.it>

On 05/25/05 11:59:22, Gemini Sampson wrote:
> The following libraries have been found:
>   LIBS= -lf77blas -latlas -lg2c -L/home/pwscf/lib -lfftw
>   WARNING: fftw library detected, but fftw.h not found
> 
> It cannot find "zggev","fftwnd","fftw.h".Is it important?
> Where can I get them?

This means that configure wasn't able to find working Lapack and FFTW  
libraries on your system. The Espresso distribution does contain a  
portable implementation of these libraries, so you can still compile  
and run it. However if you can obtain and use versions of these  
libraries optimized for your machine, you may experience significant  
performance improvements.

If these libraries do exist on your system, but configure isn't able  
to detect them, you may give it some hints. The Espresso User's Guide  
(in the Doc directory of the Espresso distribution, or online at  
www.pwscf.org) tells you how.

In fact, an fftw library has been found, but configure failed to  
locate the corresponding fftw.h file. This means that either your  
installation of FFTW is incomplete, or configure just looked in the  
wrong directories. Again, read the Espresso User's Guide for how to  
troubleshoot this.

Gerardo



From giannozz at nest.sns.it  Wed May 25 17:14:32 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 25 May 2005 15:14:32 +0000
Subject: [Pw_forum] question about the example2
In-Reply-To: <200505250453.j4P4rUfJ024794@mail.ihep.ac.cn>
References: <200505250453.j4P4rUfJ024794@mail.ihep.ac.cn>
Message-ID: <200505251514.32557.giannozz@nest.sns.it>

On Wednesday 25 May 2005 05:15, Shaorui Sun wrote:

> Why the k-points generated with automatic mode could not get
> the right results, or Is there something wrong in my input files?

there is nothing wrong in your input files, but there must be
something wrong in the procedure you are following. I get 
exactly the same results (at least for X) with automatic k-points
and with the list of k-points, provided they are the same (the 10 
k-points you listed are the "4 4 4 1 1 1" grid). Always re-run
self-consistency first, then the non scf calculation, then the phonon
calculation

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From emenendez at macul.ciencias.uchile.cl  Thu May 26 01:23:05 2005
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Wed, 25 May 2005 19:23:05 -0400 (CLT)
Subject: [Pw_forum] convergence of phonon
Message-ID: <Pine.LNX.4.58.0505251900300.27256@macul.ciencias.uchile.cl>

Thank you Stefano and Nicola for your advice.
I just want to close this issue, after
almost three months calculating the phonons.
I added random displacements to the atoms and relaxed the atomic
position and the cell shape. In this way, the calculations were done
without symmetry. The atomic positions and the cell shape changed
a little bit, but the structure was not unstable.

Then, for each cutoff (30,40, and 50 Ry), I relaxed the positions and
followed a Gamma-point phonon calculation. A summary is

Cutoff                 30 Ry       40 Ry            50 Ry
smallest omegas   -63,-45,14   -57,-27,-12    -44,-32,-9
largest omegas    637,691,692   640,691,692   639,692,692
(omegas in cm^-1)

Hence, I consider that I have reasonable convergence, and
even the awful  negative frecuencies go towards 0.

Was I think that is to be learnt, is that before a phonon calculation one
must relax the positions after breaking the symmetry. The bad news is
that the calculation becomes much more expensive.

Best regards
Eduardo

Message: 3
Date: Thu, 20 Jan 2005 12:43:33 +0100
From: Stefano de Gironcoli <degironc at sissa.it>
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Re: convergence of phonon
Reply-To: pw_forum at pwscf.org

There can be many reasons for appearance of negative (actually
immaginary) frequencies
in a stable system (insufficient convergence, poor k-point sampling, bad
pseudopotentials,
bug in the code...).
But it is also possible that the calculation is telling you something
about your system.
Your forces are zero, most of them for symmetry reasons (judging from
the fact that they are exacly zero!!!).
It is possible that your system is not in stable equilibrium but in a
saddle point (that can be
physically relevant or due to poor k-point sampling, insufficient
cut-off, bad xc-functional,
bad pseudopotential, ...)
Your negative fequencies are two-fold degenerate that means for sure
that they do not belong
to the totally symmetric irreducible representation of your crystal
symmtry (the one that is
preserved during relaxation).
Try breaking the symmetry of your system moving the atoms along one ove
the unstable eigenvectors
or just add some random displacements to your coordinates and relax again .
Does the system go back to the original position ? if this happens there
is a problem in the phonon calculation.
Or the system goes somewhere else ? If this happens your original
positions actually  correspond
to a saddle point and the phonon code spotted it.

I'm suspicious about your degauss, it looks very small to me.
I would rather use a larger degauss and m-p or m-v smearing
Make a plot of your DOS broadening it with  FD with degauss=0.002
If your sampling is sufficiently dense the DOS will be smooth, otherwise
it will  wildy oscillate.

best regards,

   Stefano de Gironcoli

Eduardo Ariel Menendez P wrote:

>Hello phonon community,
>Thanks to nicola marzari for his advice on the parameters for phonon
>calculation.
>However, I have tested the convergence of the phonon
>frequencies against the wavefunction cutoff, and I do not find convegence.
>I am surprised that I obtain very large negative frequencies like
>     omega( 1) =      -4.995406 [THz] =    -166.629919 [cm-1]
>     omega( 2) =      -4.995406 [THz] =    -166.629919 [cm-1]
>     omega( 3) =      -4.474172 [THz] =    -149.243320 [cm-1]
>     omega( 4) =      -4.474172 [THz] =    -149.243320 [cm-1]
>     omega( 5) =      -2.511886 [THz] =     -83.788069 [cm-1]
>     omega( 6) =      -2.511886 [THz] =     -83.788069 [cm-1]
>     omega( 7) =       0.734339 [THz] =      24.495069 [cm-1]
>     omega( 8) =       1.858145 [THz] =      61.981460 [cm-1]
>  etc, up to omega(36)
>
>





From mpayami at aeoi.org.ir  Sat May 28 14:47:33 2005
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Sat, 28 May 2005 17:17:33 +0430
Subject: [Pw_forum] how to specify atoms in a plane by XCrySDen?
References: <Pine.LNX.4.58.0505251900300.27256@macul.ciencias.uchile.cl>
Message-ID: <000501c56383$6b4644c0$6e6910ac@mahmoudctpm>

Dear Tone,

I wonder if the feature to specify atoms in a plane by XCrySDen is
implemented.
I would highly appreciate if you please help to somehow manage this problem.
With kindest regards,

Mahmoud Payami




From leoant21 at hotmail.com  Tue May 31 04:34:52 2005
From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=)
Date: Tue, 31 May 2005 02:34:52 +0000
Subject: [Pw_forum] How can I get a 3D Fermi Surface after PWSCF calculation
In-Reply-To: <20050529053758.23961.44066.Mailman@democritos.sissa.it>
Message-ID: <BAY15-F6BE09C658DFD616BA0222D1040@phx.gbl>

Dear all:
   I have been wondering how to get a 3D/2D fermi surface after my 
calculation of band structure, but I don't know how to do. May someone be 
kind to tell me how to do?

_________________________________________________________________
?????????????? MSN Messenger:  http://messenger.msn.com/cn  



From giannozz at nest.sns.it  Tue May 31 11:45:36 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 31 May 2005 09:45:36 +0000
Subject: [Pw_forum] How can I get a 3D Fermi Surface after PWSCF calculation
In-Reply-To: <BAY15-F6BE09C658DFD616BA0222D1040@phx.gbl>
References: <BAY15-F6BE09C658DFD616BA0222D1040@phx.gbl>
Message-ID: <200505310945.36241.giannozz@nest.sns.it>

On Tuesday 31 May 2005 02:34, ? ?? wrote:

> I have been wondering how to get a 3D/2D fermi surface after
> my calculation of band structure, but I don't know how to do.

have a look at XcrySDen: http://www.xcrysden.org/

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From tone.kokalj at ijs.si  Tue May 31 11:00:40 2005
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Tue, 31 May 2005 11:00:40 +0200
Subject: [Pw_forum] how to specify atoms in a plane by XCrySDen?
In-Reply-To: <000501c56383$6b4644c0$6e6910ac@mahmoudctpm>
References: <Pine.LNX.4.58.0505251900300.27256@macul.ciencias.uchile.cl>
	 <000501c56383$6b4644c0$6e6910ac@mahmoudctpm>
Message-ID: <1117530040.23656.1.camel@localhost.localdomain>

On Sat, 2005-05-28 at 17:17 +0430, Mahmoud Payami wrote:
> Dear Tone,
> 
> I wonder if the feature to specify atoms in a plane by XCrySDen is
> implemented.
> I would highly appreciate if you please help to somehow manage this problem.

I do not understand what you mean by "specify atoms in a plane". Could
you
elaborate a bit on the description?

Regrads, Tone



From tone.kokalj at ijs.si  Tue May 31 11:03:40 2005
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Tue, 31 May 2005 11:03:40 +0200
Subject: [Pw_forum] How can I get a 3D Fermi Surface after PWSCF
	calculation
In-Reply-To: <200505310945.36241.giannozz@nest.sns.it>
References: <BAY15-F6BE09C658DFD616BA0222D1040@phx.gbl>
	 <200505310945.36241.giannozz@nest.sns.it>
Message-ID: <1117530220.23656.5.camel@localhost.localdomain>

On Tue, 2005-05-31 at 09:45 +0000, Paolo Giannozzi wrote:
> On Tuesday 31 May 2005 02:34, ? ?? wrote:
> 
> > I have been wondering how to get a 3D/2D fermi surface after
> > my calculation of band structure, but I don't know how to do.
> 
> have a look at XcrySDen: http://www.xcrysden.org/

In particular, you might look at:

http://www.xcrysden.org/doc/XSF.html

where you should read the following sections:  Specification of 2D and
3D scalar-fields and Bandgrids (visualization of Fermi surfaces)

Regards, Tone



From mpayami at aeoi.org.ir  Tue May 31 12:50:20 2005
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Tue, 31 May 2005 15:20:20 +0430
Subject: [Pw_forum] how to specify atoms in a plane by XCrySDen?
References: <Pine.LNX.4.58.0505251900300.27256@macul.ciencias.uchile.cl> <000501c56383$6b4644c0$6e6910ac@mahmoudctpm> <1117530040.23656.1.camel@localhost.localdomain>
Message-ID: <000001c565d4$c7326d10$6e6910ac@mahmoudctpm>

Dear Tone,
I just mean that specifying 3 non-collinear atoms defines a plane that
include lots of atoms. I just need somehow to highlight those atoms lying on
this surface.
Best regards,
mahmoud

> >
> > I wonder if the feature to specify atoms in a plane by XCrySDen is
> > implemented.
> > I would highly appreciate if you please help to somehow manage this
problem.
>
> I do not understand what you mean by "specify atoms in a plane". Could
> you
> elaborate a bit on the description?
>
> Regrads, Tone
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>




From tone.kokalj at ijs.si  Tue May 31 14:07:29 2005
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Tue, 31 May 2005 14:07:29 +0200
Subject: [Pw_forum] how to specify atoms in a plane by XCrySDen?
In-Reply-To: <000001c565d4$c7326d10$6e6910ac@mahmoudctpm>
References: <Pine.LNX.4.58.0505251900300.27256@macul.ciencias.uchile.cl>
	 <000501c56383$6b4644c0$6e6910ac@mahmoudctpm>
	 <1117530040.23656.1.camel@localhost.localdomain>
	 <000001c565d4$c7326d10$6e6910ac@mahmoudctpm>
Message-ID: <1117541249.3044.19.camel@localhost.localdomain>

On Tue, 2005-05-31 at 15:20 +0430, Mahmoud Payami wrote:
> Dear Tone,
> I just mean that specifying 3 non-collinear atoms defines a plane that
> include lots of atoms. I just need somehow to highlight those atoms lying on
> this surface.

If your system is a surface (slab), you can use the menu "Tools-->Color
Scheme", and play with the "Slab colors" options, because in this case
you probably want to highlight atoms lying in plane parallel to xy
plane. Otherwise, if the plane of interest is not one of xy, xz, or yz
then you edit the structure file (i.e. XSF file), and replace atoms of
interest with some other "atomic species", and then you color these
"other" atomic species accordingly (Modify-->Atomic color).

Best regards, Tone



From emenendez at macul.ciencias.uchile.cl  Tue May 31 22:40:24 2005
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Tue, 31 May 2005 16:40:24 -0400 (CLT)
Subject: [Pw_forum] pseudopotential generation with atomic
Message-ID: <Pine.LNX.4.58.0505311638350.22867@macul.ciencias.uchile.cl>

Hello,
I have been trying to generate a pseudopotential for Cd using atomic
of Espreso 2.1.2. However I have error messages, and cannot obtain the
pseudopotential.


Input file

 &input
     title='Cd',
     zed=48.,
     rel=1,
     iswitch=3,
     dft='PBE',
     nld=1,
     rlderiv=2.5
     eminld=-1.0,
     emaxld=1.0,
     deld=0.05,
/
11
1S  1  0   2.0  1
2S  2  0   2.0  1
2P  2  1   6.0  1
3S  3  0   2.0  1
3P  3  1   6.0  1
3D  3  2  10.0  1
4S  4  0   2.0  1
4P  4  1   6.0  1
4D  4  2  10.0  1
5S  5  0   2.0  1
5P  5  1   0.0  1
 &test
    pseudotype=1,
    nconf=1,
/
3
4D  4  2   10.00  0.00  1.6  2.5
5S  5  0    2.00  0.00  2.4  2.5
5P  5  1    0.00  0.0  2.0  2.5
 &inputp
     lloc=1,
     file_pseudopw='Cd.TM',
     zval=12.0,
     tm=.true.
/
3
4D  4  2   10.00  0.0  1.6  2.5
5S  5  0    2.00  0.0  2.4  2.5
5P  5  1    0.00  0.0  2.4  2.5


Output:

     program ld1 starts. version 20-May-04
     today is 26May2005 at 19:17:29

     -------------------- All-electron run ------------------------------

     Cd
     scalar relativistic calculation

     atomic number is 48.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1239 r(mesh) =  99.86297 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ryd)         e(Ha)          e(eV)
     1 0     1S 1( 2.00)     -1949.6083      -974.8041    -26525.9804
     2 0     2S 1( 2.00)      -289.4415      -144.7208     -3938.0838
     2 1     2P 1( 6.00)      -259.7080      -129.8540     -3533.5349
     3 0     3S 1( 2.00)       -53.9458       -26.9729      -733.9754
     3 1     3P 1( 6.00)       -44.1926       -22.0963      -601.2753
     3 2     3D 1(10.00)       -28.9318       -14.4659      -393.6408
     4 0     4S 1( 2.00)        -7.7848        -3.8924      -105.9183
     4 1     4P 1( 6.00)        -4.9220        -2.4610       -66.9676
     4 2     4D 1(10.00)        -0.8624        -0.4312       -11.7330
     5 0     5S 1( 2.00)        -0.4159        -0.2080        -5.6593
     5 1     5P 1( 0.00)        -0.0870        -0.0435        -1.1835

     eps = 8.7E-15  iter = 32

     Etot =  -11189.313006 Ry,   -5594.656503 Ha, -152239.554894 eV

     Ekin =   11643.488224 Ry,    5821.744112 Ha,  158418.972081 eV
     Encl =  -27054.240915 Ry,  -13527.120457 Ha, -368094.591036 eV
     Eh   =    4530.042716 Ry,    2265.021358 Ha,   61634.855179 eV
     Exc  =    -308.603031 Ry,    -154.301515 Ha,   -4198.791118 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Epseu=       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0304  <r2> =    0.0012  r(max) =   0.0196
     s(1S/2S) = -0.012089
     s(1S/3S) = -0.005018
     s(1S/4S) = -0.002184
     s(1S/5S) = -0.000592
     s(2S/2S) =  1.000000  <r> =   0.1317  <r2> =    0.0204  r(max) =   0.1112
     s(2S/3S) = -0.003067
     s(2S/4S) = -0.001287
     s(2S/5S) = -0.000347
     s(2P/2P) =  1.000000  <r> =   0.1149  <r2> =    0.0161  r(max) =   0.0888
     s(2P/3P) = -0.002505
     s(2P/4P) = -0.000969
     s(2P/5P) = -0.000165
     s(3S/3S) =  1.000000  <r> =   0.3583  <r2> =    0.1468  r(max) =   0.3259
     s(3S/4S) = -0.000854
     s(3S/5S) = -0.000226
     s(3P/3P) =  1.000000  <r> =   0.3571  <r2> =    0.1480  r(max) =   0.3178
     s(3P/4P) = -0.000709
     s(3P/5P) = -0.000118
     s(3D/3D) =  1.000000  <r> =   0.3347  <r2> =    0.1333  r(max) =   0.2668
     s(3D/4D) = -0.000427
     s(4S/4S) =  1.000000  <r> =   0.8791  <r2> =    0.8757  r(max) =   0.7916
     s(4S/5S) = -0.000136
     s(4P/4P) =  1.000000  <r> =   0.9602  <r2> =    1.0567  r(max) =   0.8427
     s(4P/5P) = -0.000070
     s(4D/4D) =  1.000000  <r> =   1.2895  <r2> =    2.0329  r(max) =   0.9790
     s(5S/5S) =  1.000000  <r> =   2.8995  <r2> =    9.7602  r(max) =   2.3486
     s(5P/5P) =  1.000000  <r> =   4.5626  <r2> =   25.1924  r(max) =   3.3328

     -------------------- End of All-electron run ----------------------


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


      Generating local potential, lloc=    1


      Wfc   4D  rcut= 1.600  Using Troullier-Martins method
      This function has    0 nodes for 0 < r <    1.614
      Wfc-us  4D rcutus= 2.500  Estimated cut-off energy=    19.82 Ry


      Wfc   5S  rcut= 2.400  Using Troullier-Martins method
      This function has    0 nodes for 0 < r <    2.408
      Wfc-us  5S rcutus= 2.500  Estimated cut-off energy=     7.42 Ry
 Try bisec  4.261671198721149E-004  4.261671198721149E-004
 solution not found in ascheqps
 Try bisec -0.937906518005850      -1.754805746840686E-004

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from ascheqps : error #         1
     too many try
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...


Thanks

Best regards
Eduardo


From giannozz at nest.sns.it  Tue May 31 23:09:04 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 31 May 2005 23:09:04 +0200
Subject: [Pw_forum] pseudopotential generation with atomic
In-Reply-To: <Pine.LNX.4.58.0505311638350.22867@macul.ciencias.uchile.cl>
References: <Pine.LNX.4.58.0505311638350.22867@macul.ciencias.uchile.cl>
Message-ID: <200505312309.04845.giannozz@nest.sns.it>

On Tuesday 31 May 2005 22:40, Eduardo Ariel Menendez P wrote:

>     pseudotype=1,

i.e. norm conserving, semilocal form, one projector and one matching radius rc
per angular momentum channel 

> 4D  4  2   10.00  0.00  1.6  2.5
> 5S  5  0    2.00  0.00  2.4  2.5
> 5P  5  1    0.00  0.0  2.0  2.5

you have a matching radius for ultrasoft pseudization, rc(us) =2.5, that
is larger than for norm-conserving pseudization, rc(nc)=1.6, 2.4, 2.0
respectively. They should be the same. Unfortunately if they aren't you
may get incorrect results (Xinjie from Rutgers told me about this problem 
some time ago). It will be fixed in the next version.

Paolo