From giannozz at nest.sns.it  Mon Aug  2 18:01:22 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 2 Aug 2004 18:01:22 +0200
Subject: [Pw_forum] bandgap of germanium
In-Reply-To: <20040731090423.652EA6EEE9@ws1-5.us4.outblaze.com>
References: <20040731090423.652EA6EEE9@ws1-5.us4.outblaze.com>
Message-ID: <200408021801.22670.giannozz@nest.sns.it>

On Saturday 31 July 2004 11:04, Bachir Bouhafs wrote:

> [...] I think that you have calculated your band structure at the
> experimental  lattice parameter [...] which is greater than the LDA 
> value. Which means, that you have applied a negative pressure 
> to your crystal, and consequently the band gap increases.

[ please do not post HTML ]

and this is likely to be the main reason of the discrepancy. Other 
factors, such as the pseudopotential, cutoff, number of k-points, 
may contribute to the difference. For instance: in GaAs, the use 
of a nonrelativistic pseudopotential for Ga increases the band gap
by approx. 0.4 eV.

By the way: the tests and examples are NOT meant to give any
realistic description of any realistic systems. 

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 giannozz at nest.sns.it  Mon Aug  2 18:35:02 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 2 Aug 2004 18:35:02 +0200
Subject: [Pw_forum] DOS
In-Reply-To: <410A0CDE.9040308@us.edu.pl>
References: <410A0CDE.9040308@us.edu.pl>
Message-ID: <200408021835.02308.giannozz@nest.sns.it>

On Friday 30 July 2004 10:54, Dariusz Chrobak wrote:

> I would like to calculate DOS (with tetrahedra) projected on the atomic
> states

I think that in order to calculate the projected DOS with tetrahedra,
one has to implement the attached formulas. Presently PP/dost.f90
(flib/dost.f90 in the CVS version) implements the case F(k) = 1.

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
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From giannozz at nest.sns.it  Mon Aug  2 19:01:27 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 2 Aug 2004 19:01:27 +0200
Subject: [Pw_forum] Workfunction from slab calculations?
In-Reply-To: <001801c4758e$09a439e0$8d24cf82@georglaptop>
References: <001801c4758e$09a439e0$8d24cf82@georglaptop>
Message-ID: <200408021901.27157.giannozz@nest.sns.it>

On Thursday 29 July 2004 19:03, Georg Heimel wrote:

> i guess that some constants have been dropped in PWscf 
> (like v_c(G=0) or the "alpha"-term from the pseudopotentials).

not that I know. The potential at G=0 is given by the "alpha"-term 
(the limit of (V_H+V_loc)(G) for G->0) plus V_xc(G=0). 

> PS: by the way: what units is the electrostatic potential given in?

atomic (rydberg) units. Potentials are actually multiplied by e and 
have the dimensions of an energy. 

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 georg.heimel at chemistry.gatech.edu  Mon Aug  2 20:27:23 2004
From: georg.heimel at chemistry.gatech.edu (Georg Heimel)
Date: Mon, 2 Aug 2004 14:27:23 -0400
Subject: [Pw_forum] Workfunction from slab calculations?
References: <001801c4758e$09a439e0$8d24cf82@georglaptop> <200408021901.27157.giannozz@nest.sns.it>
Message-ID: <002f01c478be$5c63f2f0$8d24cf82@georglaptop>

----- Original Message ----- 
From: "Paolo Giannozzi" <giannozz at nest.sns.it>
To: <pw_forum at pwscf.org>
Sent: Monday, August 02, 2004 1:01 PM
Subject: Re: [Pw_forum] Workfunction from slab calculations?


> On Thursday 29 July 2004 19:03, Georg Heimel wrote:
>
> > i guess that some constants have been dropped in PWscf
> > (like v_c(G=0) or the "alpha"-term from the pseudopotentials).
>
> not that I know. The potential at G=0 is given by the "alpha"-term
> (the limit of (V_H+V_loc)(G) for G->0) plus V_xc(G=0).

Thanks for the reply! May I ask, where in PWscf one can access this term
(these terms)?

The problem is that, obviously, something is not added back on before the
eigenvalues and the fermi energy is printed out. Howelse could they be
positive and scale with the inverse of the unit cell volume V (vacuum
thickness in a slab calculation)?

Having acess to these 1/V dependent term and adding them back on should give
you a Fermi energy that is more or less independent of the vacuum layer
thickness (provided it is large enough to start with).

Furthermore, the value of the full kohn-sham potential in the middle vacuum
region also scales with 1/V. Adding back on any potentially dropped term
would give a far quicker "convergence" = removal of the extrinsic 1/V
dependence.

Because of this strange 1/V behavior of the respective quantities, the
workfunction with PWscf is always calculated as difference between
fermi-energy and hartree-only potential in the vacuum region. This, however,
is not necessary with other codes, that provide you with "absolute" values
for the fermi energy, eigenvalues and potential in the first place.

I would greatly appreciate further comments on that.

Many thanks in advance!

Georg Heimel


========================================
DI Dr. Georg Heimel
School of Chemistry & Biochemistry
Georgia Institute of Technology
Atlanta, GA 30332-0400
USA
Phone: ++1/404/894 6456
Fax:   ++1/404/894 7452
EMail: georg.heimel at chemistry.gatech.edu
Web:   http://www.muckisnspirit.com
=====================================



From giannozz at nest.sns.it  Tue Aug  3 18:15:33 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 3 Aug 2004 18:15:33 +0200
Subject: [Pw_forum] Workfunction from slab calculations?
In-Reply-To: <002f01c478be$5c63f2f0$8d24cf82@georglaptop>
References: <001801c4758e$09a439e0$8d24cf82@georglaptop> <200408021901.27157.giannozz@nest.sns.it> <002f01c478be$5c63f2f0$8d24cf82@georglaptop>
Message-ID: <200408031815.33961.giannozz@nest.sns.it>

On Monday 02 August 2004 20:27, Georg Heimel wrote:

> > not that I know. The potential at G=0 is given by the "alpha"-term
> > (the limit of (V_H+V_loc)(G) for G->0) plus V_xc(G=0).
>
> Thanks for the reply! May I ask, where in PWscf one can access
> this term (these terms)?

the  "alpha"-term is calculated in PW/init_vloc.f90, that calls 
PW/vloc_of_g.f90, and stored in real space into variable vltot(:). 
The Hartree and exchange-correlation potentials are calculated 
in PW/v_of_rho.f90 and stored in real space into variable vr(:,nspin). 
The potential that is actually used in the calculation of the Kohn-Sham 
equation is vrs(:,nspin) = vltot (:) + vr(:,nspin). The G=0 term can be
calculated as v0=SUM(vrs(:,nspin))*omega/nr1s/nr2s/nr3s. In a parallel
calculation, "call reduce(1,v0)" must follow.

> The problem is that, obviously, something is not added back on before
> the eigenvalues and the fermi energy is printed out. How else could they 
> be positive

they can be whatever they like to be: the average of the potential is
arbitrary in a periodic solid (see L. Kleinman, PRB24, 7412 (1981), 
http://prola.aps.org/pdf/PRB/v24/i12/p7412_1). This paper also 
suggests a well-defined value for the average potential in a 
semi-infinite crystal. 

> and scale with the inverse of the unit cell volume V (vacuum 
> thickness in a slab calculation)?

I guess that the average of the potential scales as 1/V if you increase 
the vacuum in a slab geometry

Anyway: I don't think that there is anything wrong or inconsistent with
the way the potential is presently calculated in PWscf. I think that in 
the past there have been calculations of band offsets, work functions,
and similar quantities, using PWscf, and nobody complained about 
the way the average of the potential is calculated, since after all it
doesn't matter, provided everything is done in a consistent way. 

If you have some specific cases yielding obviously wrong results, 
please submit them. I would like to fix the discrepancy between 
PWscf and the Car-Parrinello codes, yielding different eigenvalues 
because they use a different definition of the average potential. 
Maybe if you have a better definition, we might implement it.

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 giannozz at nest.sns.it  Tue Aug  3 18:22:11 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 3 Aug 2004 18:22:11 +0200
Subject: [Pw_forum] (no subject)
In-Reply-To: <51758.202.41.111.151.1090997354.squirrel@mercury.jncasr.ac.in>
References: <51758.202.41.111.151.1090997354.squirrel@mercury.jncasr.ac.in>
Message-ID: <200408031822.11558.giannozz@nest.sns.it>

On Wednesday 28 July 2004 08:49, Raghani Pushpa wrote:

> though the energy is not decreasing further from
> 9th to 37th iteration but the code is still running, 
> it does not stop. could u please tell me why is it 
> happening? 

there are two convergence criteria for stopping a structural
optimization: one on the magnitude of forces (forc_conv_thr), 
one on the change of the energy wrt the previous iteration
(etot_conv_thr). Both have to be satisfied. If the calculation
doesn't stop, it is because at least one of the two is not satisfied.

I am not actually sure that the check on the magnitude of forces
works properly if you have constraints (i.e. checks only forces on
atoms that can move). If it doesn't, set forc_conv_thr to a large value

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 giannozz at nest.sns.it  Tue Aug  3 18:31:00 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 3 Aug 2004 18:31:00 +0200
Subject: [Pw_forum] Gradient of charge density
In-Reply-To: <f33bc85c.6680499e.81acd00@expms6.cites.uiuc.edu>
References: <f33bc85c.6680499e.81acd00@expms6.cites.uiuc.edu>
Message-ID: <200408031831.00358.giannozz@nest.sns.it>

On Tuesday 27 July 2004 16:30, Subhradip Ghosh wrote:

> I am interested in plotting the gradient of charge density and
> the laplacian of charge density on the same plane as the
> charge density itself. Can somebody suggest an algorithm
> available on this?

for calculating the gradient and the laplacian? in G-space.
See routine PW/gradcorr.f90 for an example.

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 timtro at rogers.com  Tue Aug  3 22:46:34 2004
From: timtro at rogers.com (Timothy A.V. Teatro)
Date: Tue, 03 Aug 2004 16:46:34 -0400
Subject: [Pw_forum] Temperature Control AND RDF
Message-ID: <1091565993.7181.6.camel@localhost.localdomain>

Hello All.

I'm sorry to bug you with a bit of the same question, but I never did
get a good answer to my question (statement?). Probably because I worded
it very poorly.

I basically need very very close control over the temperature, and the
rate of change of the temperature. Not so much that the system does not
move realistically. I just need to be able to simulate turning the
temperature up very high, and cooling it at various rates. It would also
be advantageous to be able to 'restart' the simulation, but some tests I
have run, combining temperature scaling and restarting have not gone
well. The first part runs fine. But when I start again, the system
usually blows up, and the particles go flying out of the system.

I would also like to know if it is possible to get PWscf to create data
for a plot of the radial distribution function?

Thank you very much!



From giannozz at nest.sns.it  Wed Aug  4 11:08:13 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 4 Aug 2004 11:08:13 +0200
Subject: [Pw_forum] Temperature Control AND RDF
In-Reply-To: <1091565993.7181.6.camel@localhost.localdomain>
References: <1091565993.7181.6.camel@localhost.localdomain>
Message-ID: <200408041108.13368.giannozz@nest.sns.it>

On Tuesday 03 August 2004 22:46, Timothy A.V. Teatro wrote:

> [...] tests I have run, combining temperature scaling and restarting
> have not gone well. The first part runs fine. But when I start again,
> the system usually blows up, and the particles go flying out of the
> system. 

could you please provide a job showing such behaviour?

If you need sophisticated dynamics, you might find convenient to use
the FPMD or the CP code: http://www.democritos.it/scientific.php .
Installation and input data are basically the same as for PWscf.

> I would also like to know if it is possible to get PWscf to create data
> for a plot of the radial distribution function?

it is definitely possible, but presently it is not implemented

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 giannozz at nest.sns.it  Wed Aug  4 11:41:05 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 4 Aug 2004 11:41:05 +0200
Subject: [Pw_forum] DOS in example8
In-Reply-To: <40FBC982.2000406@us.edu.pl>
References: <40FBC982.2000406@us.edu.pl>
Message-ID: <200408041141.05416.giannozz@nest.sns.it>

On Monday 19 July 2004 15:15, Dariusz Chrobak wrote:

> Could you tell me why total DOS  from ni.dos differs from
> total DOS from ni.pos_tot ?

one is calculated with tetrahedra, one with gaussian broadening

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 wugaxp at gmail.com  Fri Aug  6 04:37:39 2004
From: wugaxp at gmail.com (WU Gang)
Date: Thu, 5 Aug 2004 19:37:39 -0700
Subject: [Pw_forum] rotational ASR in nanotube
Message-ID: <a481af2104080519376ea3039d@mail.gmail.com>
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From proffess at yandex.ru  Fri Aug  6 13:07:42 2004
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Fri, 6 Aug 2004 15:07:42 +0400 (MSD)
Subject: [Pw_forum] Band structure plotting
In-Reply-To: <Pine.LNX.4.60.0407291440290.1384@krylov.OptimaNumerics.com>
References: <200407231800.22326.a.soon@auckland.ac.nz> <Pine.LNX.4.60.0407291440290.1384@krylov.OptimaNumerics.com>
Message-ID: <4113667E.00001D.21469@ariel.yandex.ru>

Dear PWscf users,

What is the input format for code plotband.x? I am following by example 5 (for silicon). In Readme file was mentioned that for plotting bandstructure was used the file band_plot.x but in the file run_example was used the file plotband.x But in the manual is unclear, what should I write as input file for these PP programs.

Thanks a lot,
  Best wishes,
    Sergey


From adrainzhou at yahoo.com.cn  Mon Aug  9 01:53:43 2004
From: adrainzhou at yahoo.com.cn (=?gb2312?q?Adrain=20Zhou?=)
Date: Mon, 9 Aug 2004 07:53:43 +0800 (CST)
Subject: [Pw_forum] mpirun problem in queuing system!
Message-ID: <20040808235343.59847.qmail@web15810.mail.cnb.yahoo.com>

Dear all,
 
I met a problem when runging pw.x using qsub on a linux clusters machine. The following is the script which is used for submit my job.
 
#$ -S /bin/bash
##$ -pe mpi 2
#$ -m bae
##$ -M adrainzhou at yahoo.com
#$ -cwd
mpirun -np 2 /home/adrain/bin/pw.x -npool 1  < mg.in > mg.out
 
There is nothing in the mg.out and there are some error information in another file. 
-----------------------------------------------------------------------------
It seems that there is no lamd running on the host node103.giza.
This indicates that the LAM/MPI runtime environment is not operating.
The LAM/MPI runtime environment is necessary for the "mpirun" command.
Please run the "lamboot" command the start the LAM/MPI runtime
environment.  See the LAM/MPI documentation for how to invoke
"lamboot" across multiple machines.
-----------------------------------------------------------------------------

But I tried to run without queuing and just use the command like this
mpirun -np 2 /home/aijun/bin/pw.x -npool 1  < mg.in > mg.out
It is okay.
 
I am a rookie on pwscf and also not good at LAM/MPI. Could somebody please help me to solve this problem? Many thanks in advance!
 
Regards,
Adrain

 



---------------------------------
Do You Yahoo!?
150??MP3????????????
???????????????????
1G??1000???????????
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From lvtieyu1975 at yahoo.com.cn  Mon Aug  9 03:51:37 2004
From: lvtieyu1975 at yahoo.com.cn (=?gb2312?q?=BB=AA=20=C0=EE?=)
Date: Mon, 9 Aug 2004 09:51:37 +0800 (CST)
Subject: [Pw_forum] bandgap of germanium
In-Reply-To: <200408021801.22670.giannozz@nest.sns.it>
Message-ID: <20040809015137.58248.qmail@web15809.mail.cnb.yahoo.com>

Dear Paolo:
       I have calculated the band structure with lattice constant 5.64613 (A) , and set  calculation = 'relax'. Then I get the band gap of the germanium 0.2269 eV. It's  also too large.
      I tried to optimize band structure, just like CO in example3.
input file :
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
       &control
    calculation = 'relax'
    restart_mode='from_scratch',
    prefix='germaniun',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '/usr/people/lty/code/pseudo//',
    outdir='/usr/people/lty/tmp//'
 /
 &system
    ibrav=  0, nat=  2, ntyp= 1,
    ecutwfc =30.0, nbnd = 8
 /
 &electrons
    diagonalization='cg'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
 &ions
    upscale = 10.0
 /
ATOMIC_SPECIES
 Ge  72.59  Ge.pz-bhs.UPF
ATOMIC_POSITIONS
 Ge 0.00 0.00 0.00 1 1 1
 Ge 0.25 0.25 0.25 1 1 1
CELL_PARAMETERS
 10.0 00.0 00.0
 00.0 10.0 00.0
 00.0 00.0 10.0
K_POINTS
  6
   0.0  0.0  0.0   1.00
   0.1  0.1  0.1   1.00
   0.2  0.2  0.2   1.00
   0.3  0.3  0.3   1.00
   0.4  0.4  0.4   1.00
   0.5  0.5  0.5   1.00
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
 Then I get the band gap :
***********************************************************************

          k = 0.0000 0.0000 0.0000 ( 2777 PWs)   bands (ev):
   -11.1883  -7.1028  -2.6627  -1.6724  -1.6724  -0.1296  -0.1296   4.2633
          k = 0.1000 0.1000 0.1000 ( 2785 PWs)   bands (ev):
   -11.1650  -7.1625  -2.5315  -1.8738  -1.8738   0.1408   0.1408   2.0930
          k = 0.2000 0.2000 0.2000 ( 2785 PWs)   bands (ev):
   -11.1051  -7.2871  -2.3407  -2.2155  -2.2155   0.5997   0.5997   1.8475
          k = 0.3000 0.3000 0.3000 ( 2785 PWs)   bands (ev):
   -11.0338  -7.3931  -2.4812  -2.4812  -2.3644   0.7896   0.7896   2.4967
          k = 0.4000 0.4000 0.4000 ( 2764 PWs)   bands (ev):
   -10.9785  -7.4498  -2.6302  -2.6302  -2.4865   0.6643   0.6643   3.4208
          k = 0.5000 0.5000 0.5000 ( 2800 PWs)   bands (ev):
   -10.9579  -7.4662  -2.6758  -2.6758  -2.5383   0.5696   0.5696   3.0471
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
The band-gap is -0.8659 eV. I think the band-gap is error. Which must be adjusted in my input-file, then I get the right band-gap ?
 
Best wishes
 
tylv

Paolo Giannozzi <giannozz at nest.sns.it> wrote:
On Saturday 31 July 2004 11:04, Bachir Bouhafs wrote:

> [...] I think that you have calculated your band structure at the
> experimental lattice parameter [...] which is greater than the LDA 
> value. Which means, that you have applied a negative pressure 
> to your crystal, and consequently the band gap increases.

[ please do not post HTML ]

and this is likely to be the main reason of the discrepancy. Other 
factors, such as the pseudopotential, cutoff, number of k-points, 
may contribute to the difference. For instance: in GaAs, the use 
of a nonrelativistic pseudopotential for Ga increases the band gap
by approx. 0.4 eV.

By the way: the tests and examples are NOT meant to give any
realistic description of any realistic systems. 

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
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---------------------------------
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150??MP3????????????
???????????????????
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From giannozz at nest.sns.it  Mon Aug  9 10:45:12 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 9 Aug 2004 10:45:12 +0200
Subject: [Pw_forum] bandgap of germanium
In-Reply-To: <20040809015137.58248.qmail@web15809.mail.cnb.yahoo.com>
References: <20040809015137.58248.qmail@web15809.mail.cnb.yahoo.com>
Message-ID: <200408091045.12855.giannozz@nest.sns.it>

On Monday 09 August 2004 03:51, ? ? wrote:

> I have calculated the band structure with lattice constant 
> 5.64613 (A) , and set  calculation = 'relax'. Then I get the
> band gap of the germanium 0.2269 eV. It's  also too large.  

it is what one gets with that particular setup of the calculation,
and I have no reason to think that it is not correct.

> I tried to optimize band structure [...]

Ge in the fcc structure needs no optimization: atomic positions are
determined by symmetry.

IMPORTANT NOTICE TO PEOPLE POSTING FROM yahoo.com.cn :
your messages tend to be labelled as "spam" by spam filters.
Apparently yahoo.com.cn is in some black list of spam-producing 
sites.

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 prasenjit at jncasr.ac.in  Mon Aug  9 13:54:23 2004
From: prasenjit at jncasr.ac.in (Prasenjit Ghosh)
Date: Mon, 9 Aug 2004 17:24:23 +0530 (IST)
Subject: [Pw_forum] installation problem
Message-ID: <48528.202.41.111.151.1092052463.squirrel@mercury.jncasr.ac.in>

Dear All,

I tried to install PWscf v.2.0.4 with GUI, on a linux pc using intel
compiler. the following is the message I'm getting while installing using
the ./configure command:

checking build system type... i686-pc-linux-gnu
checking for mpif90... no
checking for ifort... no
checking for ifc... no
checking for pgf90... no
checking for f90... no
checking for mpif77... no
checking for pgf77... no
checking for f77... f77
checking for Fortran 77 compiler default output... a.out
checking whether the Fortran 77 compiler works... yes
checking whether we are cross compiling... no
checking for suffix of executables...
checking for suffix of object files... o
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether f77 accepts -g... yes
checking for f77... f77
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether f77 accepts -g... yes
checking for cc... cc
checking whether we are using the GNU C compiler... yes
checking whether cc accepts -g... yes
checking for cc option to accept ANSI C... none needed
configure: WARNING: unsupported C/Fortran compilers combination
setting FFLAGS...
setting F90FLAGS...
setting CFLAGS... -O
checking how to run the C preprocessor... cc -E
setting CPPFLAGS...
setting LD... f77
setting LDFLAGS...
setting AR... ar
setting ARFLAGS... ruv
checking whether Fortran files must be preprocessed... yes
checking for library containing fftwnd... no
in /usr/local/lib: checking for library containing fftwnd... no
in /usr/local/pgplot: checking for library containing fftwnd... no
checking for library containing dgemm... no
in /usr/local/lib: checking for library containing dgemm... no
in /usr/local/pgplot: checking for library containing dgemm... no
checking for library containing dgemm... -lblas
checking for library containing zggev... -llapack
checking for library containing mpi_init... no
setting LIBS... -llapack -lblas
checking for library containing mpi_init... (cached) no
checking for library containing zggev... (cached) -llapack
checking for library containing zhegvx... none required
checking for library containing fftwnd... (cached) no
setting DFLAGS... -D__LINUX -DHAS_ZHEGVX -D__FFTW -D__USE_INTERNAL_FFTW
setting MYLIB...
checking module dependencies... done
checking for int... yes
checking size of int... 4
checking for long... yes
checking size of long... 4
checking for float... yes
checking size of float... 4
checking for double... yes
checking size of double... 8
checking for char... yes
checking size of char... 1
checking for void *... yes
checking size of void *... 4
configure: creating ./config.status
config.status: creating make.sys
config.status: creating make.rules
-----------------------------------------------------------------
PWscf can take advantage of several optimized numerical libraries
(essl, fftw, mkl...). This configure script attempts to find them,
but may fail if they have been installed in non-standard locations.

The following libraries have been found:
  LIBS= -llapack -lblas

If any libraries are missing, you may specify a list of directories
to search and retry, as follows:
  ./configure LIBDIRS="list of directories, separated by spaces"

For more information, read the INSTALL file or the PWscf manuals.
-----------------------------------------------------------------
----------------------------------------------
WARNING: parallel environment not detected
this program will run in single-processor mode
----------------------------------------------
----------------------------------------------
WARNING: the following problems were detected:

 unsupported C/Fortran compilers combination:
 CC=cc, F77=f77, F90=f77

you may not be able to compile this program
----------------------------------------------


Can any one of you throw any light on it. To me it appears that it can't
recognize the ifc compiler. but i don't know how to fix it.


Thanks in advance.

Prasenjit


From profeta at sissa.it  Mon Aug  9 13:56:40 2004
From: profeta at sissa.it (Mickael Profeta)
Date: Mon, 09 Aug 2004 13:56:40 +0200
Subject: [Pw_forum] installation problem
In-Reply-To: <48528.202.41.111.151.1092052463.squirrel@mercury.jncasr.ac.in>
References: <48528.202.41.111.151.1092052463.squirrel@mercury.jncasr.ac.in>
Message-ID: <41176678.9090806@sissa.it>

Hi,

> I tried to install PWscf v.2.0.4 with GUI, on a linux pc using intel
> compiler. the following is the message I'm getting while installing using
> the ./configure command:
> 
> checking build system type... i686-pc-linux-gnu
> checking for mpif90... no
> checking for ifort... no
> checking for ifc... no

If you have the intel fortran compiler installed, it should be in your 
$PATH. The configure script does not fond it, check you environment 
variable.
Check if you type
$ ifc

if you get an answer...

Mike


From giannozz at nest.sns.it  Mon Aug  9 15:07:54 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 9 Aug 2004 15:07:54 +0200
Subject: [Pw_forum] installation problem
In-Reply-To: <48528.202.41.111.151.1092052463.squirrel@mercury.jncasr.ac.in>
References: <48528.202.41.111.151.1092052463.squirrel@mercury.jncasr.ac.in>
Message-ID: <200408091507.55088.giannozz@nest.sns.it>

On Monday 09 August 2004 13:54, Prasenjit Ghosh wrote:

> I tried to install PWscf v.2.0.4 with GUI, on a linux pc using intel
> compiler[...] To me it appears that it can't recognize the ifc compiler.

since this question keeps appearing in this mailing list,
the following paragraph will be added to the next version 
of the manual:

---------------------------------------------------------------------
If {\tt configure} doesn't find the compiler, or if you get 
"Error loading shared libraries..." at run time, you have
forgotten to execute the script that sets up the correct path 
and library path. Unless your system manager has done this 
for you, you should execute the appropriate script -- located 
in the directory containing the compiler executable -- in your 
initialization files. Consult the documentation provided by Intel.
---------------------------------------------------------------------

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 rabrol at us.ibm.com  Mon Aug  9 18:02:32 2004
From: rabrol at us.ibm.com (Ravinder Abrol)
Date: Mon, 9 Aug 2004 12:02:32 -0400
Subject: [Pw_forum] pw2wan.x wannier documentation...
Message-ID: <OF757BE722.006B1079-ON85256EEB.0057B65D-85256EEB.00581FC4@us.ibm.com>

Hi PWSCF Developers and Users,
Is there any documentation on using pw2wan.x code provided in PWSCF 
package
for post-processing to get the localized wannier functions?
Thanks,
Ravi
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From jlgr at super.unam.mx  Mon Aug  9 18:32:08 2004
From: jlgr at super.unam.mx (Jose Luis Gordillo Ruiz)
Date: Mon, 9 Aug 2004 11:32:08 -0500 (CDT)
Subject: [Pw_forum] mpirun problem in queuing system!
In-Reply-To: <20040808235343.59847.qmail@web15810.mail.cnb.yahoo.com>
References: <20040808235343.59847.qmail@web15810.mail.cnb.yahoo.com>
Message-ID: <Pine.GSO.4.58.0408091125080.2774@mezcal.super.unam.mx>


  I think the problem is PBS can't redirect the standard output of all of
  your processes (because PBS doesn't have the control of processes
  started by mpirun). The problem  can be resolved using mpiexec
  http://www.osc.edu/~pw/mpiexec/  ...

  A simpler solution could be to  try  to indicate your
  standard output file to PBS

  # -o output

  and

  eliminate the explicit redirection "> mg.out"

> Dear all,
>
> I met a problem when runging pw.x using qsub on a linux clusters machine. The following is the script which is used for submit my job.
>
> #$ -S /bin/bash
> ##$ -pe mpi 2
> #$ -m bae
> ##$ -M adrainzhou at yahoo.com
> #$ -cwd
> mpirun -np 2 /home/adrain/bin/pw.x -npool 1  < mg.in > mg.out
>
> There is nothing in the mg.out and there are some error information in another file.
> -----------------------------------------------------------------------------
> It seems that there is no lamd running on the host node103.giza.
> This indicates that the LAM/MPI runtime environment is not operating.
> The LAM/MPI runtime environment is necessary for the "mpirun" command.
> Please run the "lamboot" command the start the LAM/MPI runtime
> environment.  See the LAM/MPI documentation for how to invoke
> "lamboot" across multiple machines.
> -----------------------------------------------------------------------------
>
> But I tried to run without queuing and just use the command like this
> mpirun -np 2 /home/aijun/bin/pw.x -npool 1  < mg.in > mg.out
> It is okay.
>
> I am a rookie on pwscf and also not good at LAM/MPI. Could somebody please help me to solve this problem? Many thanks in advance!
>
> Regards,
> Adrain
>
>
>
>
>
> ---------------------------------
> Do You Yahoo!?
> 150????MP3????????????????????????
> ??????????????????????????????????????
> 1G????1000??????????????????????


From giannozz at nest.sns.it  Mon Aug  9 22:12:12 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 9 Aug 2004 22:12:12 +0200
Subject: [Pw_forum] pw2wan.x wannier documentation...
In-Reply-To: <OF757BE722.006B1079-ON85256EEB.0057B65D-85256EEB.00581FC4@us.ibm.com>
References: <OF757BE722.006B1079-ON85256EEB.0057B65D-85256EEB.00581FC4@us.ibm.com>
Message-ID: <200408092212.12746.giannozz@nest.sns.it>

On Monday 09 August 2004 18:02, Ravinder Abrol wrote:

> Is there any documentation on using pw2wan.x code provided in PWSCF
> package for post-processing to get the localized wannier functions?

no, pw2wan.x is just an interface with the soon-to-be-released code 
that finds maximally localized Wannier functions.

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 rabrol at us.ibm.com  Mon Aug  9 23:32:31 2004
From: rabrol at us.ibm.com (Ravinder Abrol)
Date: Mon, 9 Aug 2004 17:32:31 -0400
Subject: [Pw_forum] pw2wan.x wannier documentation...
In-Reply-To: <200408092212.12746.giannozz@nest.sns.it>
Message-ID: <OFC8B4DE52.97A16929-ON85256EEB.0075F881-85256EEB.007655CC@us.ibm.com>

Hello Mr. Paolo,
So, should we assume that currently pw2wan.x cannot be used?
Do you know the time-frame in which it will be usable?
Thanks,
Ravi





Paolo Giannozzi <giannozz at nest.sns.it> 
Sent by: pw_forum-admin at pwscf.org
08/09/2004 04:12 PM
Please respond to
pw_forum


To
pw_forum at pwscf.org
cc

Subject
Re: [Pw_forum] pw2wan.x wannier documentation...






On Monday 09 August 2004 18:02, Ravinder Abrol wrote:

> Is there any documentation on using pw2wan.x code provided in PWSCF
> package for post-processing to get the localized wannier functions?

no, pw2wan.x is just an interface with the soon-to-be-released code 
that finds maximally localized Wannier functions.

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 adrainzhou at yahoo.com.cn  Tue Aug 10 05:52:06 2004
From: adrainzhou at yahoo.com.cn (=?gb2312?q?Adrain=20Zhou?=)
Date: Tue, 10 Aug 2004 11:52:06 +0800 (CST)
Subject: [Pw_forum] Question on Pseudopotential in PWSCF
Message-ID: <20040810035206.77677.qmail@web15806.mail.cnb.yahoo.com>

Dear all,
 
I am not sure whether I can use the pseudopotentials with different XC functionals in one calculation.  It seems this is not possible in CPMD. 
 
In addition, the pseudopotential for Mg appeared in the PWSCF download page is only in LDA. Who has a PBE Vanderbilt ultrasoft pseudopotential which can be shared? 
 
Many thanks in advance!
 
adrain
 



---------------------------------
Do You Yahoo!?
150??MP3????????????
???????????????????
1G??1000???????????
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From ashima at cat.hokudai.ac.jp  Tue Aug 10 07:56:21 2004
From: ashima at cat.hokudai.ac.jp (ashima)
Date: Tue, 10 Aug 2004 14:56:21 +0900
Subject: [Pw_forum] visualize the wave function
Message-ID: <20040810055825.716AD31773@red.sys.hokudai.ac.jp>

Hi all,

I have a question about visualization of output from
PWSCF.
I recognized that charge density can be visualized 
with pp.x, chden.x and some software.

I wolid like to visulaize the wave functions.
By what method can it be visualized ?.

Thank you in advance.
Best regards,
H. Ashima

*/*/*/*/*/*/*/*/*/*/*/*/*/*/*/*/*/*/
Hidenori Ashima

Catalysis Research Center
Hokkaido University, Japan

e-mail : ashima at cat.hokudai.ac.jp
*/*/*/*/*/*/*/*/*/*/*/*/*/*/*/*/*/*/



From Tone.Kokalj at ijs.si  Tue Aug 10 09:21:06 2004
From: Tone.Kokalj at ijs.si (Tone Kokalj)
Date: Tue, 10 Aug 2004 09:21:06 +0200
Subject: [Pw_forum] visualize the wave function
In-Reply-To: <20040810055825.716AD31773@red.sys.hokudai.ac.jp>
References: <20040810055825.716AD31773@red.sys.hokudai.ac.jp>
Message-ID: <20040810072106.GB11685@crysden.ijs.si>

On Tue, Aug 10, 2004 at 02:56:21PM +0900, ashima wrote:
> Hi all,
> 
> I have a question about visualization of output from
> PWSCF.
> I recognized that charge density can be visualized 
> with pp.x, chden.x and some software.
> 
> I wolid like to visulaize the wave functions.
> By what method can it be visualized ?.

The wafe-function is in general a complex(=real,imaginary) object. For
this reason one usually visualize the charge density, which is always
real. You can also visualize the square modulus of a given band at a
given k-point, i.e., |psi|^2.

The way to get the charge density is to follow the scheme:

pw.x -- SCF part
 |
 +-pp.x -- post-processing part (say, save the charge density)
   |   
   + chdens.x -- will convert the charge density calculated by 
	         pp.x to a proper format.

(it is very convenient to use the PWscf's GUI for the post-processing
 input construction (pp.x, chdens.x))

In chdens.x you may request for an XSF(=xcrysden) format,
i.e. output_format=3, or 5. Then you can visualize the charge density
together with the crystal structure by, for example, XCRYSDEN package
(see http://www.xcrysden.org/).

Regards, Tone

-- 
+------------------------------------------------------------------------+
| Anton Kokalj                                 Email: Tone.Kokalj at ijs.si |
| Department of Physical and Organic Chemistry Phone: x 386 1 477 3523   |
| Jozef Stefan Institute                         Fax: x 386 1 477 3811   |
| Jamova 39, SI-1000 Ljubljana                                           |
| SLOVENIA                                                               |
+------------------------------------------------------------------------+
!!! *** please, do not send me attachments in any Microsoft format *** !!!


From michael.malorny at physik.uni-regensburg.de  Tue Aug 10 15:35:05 2004
From: michael.malorny at physik.uni-regensburg.de (Michael Malorny)
Date: Tue, 10 Aug 2004 15:35:05 +0200 (CEST)
Subject: [Pw_forum] Eigenvectors
Message-ID: <Pine.LNX.4.58.0408101533450.6714@pc9738.physik.uni-regensburg.de>

Dear pwscf users,

I am currently trying to calculate the scattering cross sections of
wurtzite CdS and CdSe semiconductors. As I am planning to investigate
mixed crystals formed by these two systems in the future I also take
supercells of the pure materials into account.

For the calculation of the scattering cross section the eigenvectors of
the dynamical matrix are needed which I extract amongst other things from
the program matdyn of the pwscf-2.0-package.

I calculated the cross section of CdS with wurtzite structure and of CdS
supercells generated by expanding the wurtzite cell by the factors 2x2x2
and 4x4x4, respectively. As expected, the cross sections of the three
systems are identical at the Gamma and the A point of the first BZ. But at
all other points in between the cross sections differ more or less.

Has anybody an explanation for this strange behaviour or can even help me
solving my problem? I found out that the eigenvectors possess imaginary
parts even at the Gamma point which shouldn't occur in my understanding.
Could this be an explanation and if so, is there a possibility to
circumvent this problem?

Best regards


Michael Malorny



From baroni at sissa.it  Tue Aug 10 18:16:13 2004
From: baroni at sissa.it (Stefano Baroni)
Date: Tue, 10 Aug 2004 18:16:13 +0200
Subject: [Pw_forum] Eigenvectors
In-Reply-To: <Pine.LNX.4.58.0408101533450.6714@pc9738.physik.uni-regensburg.de>
References: <Pine.LNX.4.58.0408101533450.6714@pc9738.physik.uni-regensburg.de>
Message-ID: <993F4DA0-EAE8-11D8-AA2A-000A95CDDD16@sissa.it>

On Aug 10, 2004, at 3:35 PM, Michael Malorny wrote:

> Dear pwscf users,
>
> I am currently trying to calculate the scattering cross sections of
> wurtzite CdS and CdSe semiconductors.

Raman cross section, I guess ???
First or second order? Second, I guess (see below)

> As I am planning to investigate
> mixed crystals formed by these two systems in the future I also take
> supercells of the pure materials into account.
>
> For the calculation of the scattering cross section the eigenvectors of
> the dynamical matrix are needed which I extract amongst other things 
> from
> the program matdyn of the pwscf-2.0-package.
>
> I calculated the cross section of CdS with wurtzite structure and of 
> CdS
> supercells generated by expanding the wurtzite cell by the factors 
> 2x2x2
> and 4x4x4, respectively. As expected, the cross sections of the three
> systems are identical at the Gamma and the A point of the first BZ. 
> But at
> all other points in between the cross sections differ more or less.

what do you mean by "cross section at other points"? To first order, 
light is only scattered by zone-center phonons.
Or you rather mean "contribution of other points to the *second-order* 
Raman cross section"???

> Has anybody an explanation for this strange behaviour or can even help 
> me
> solving my problem? I found out that the eigenvectors possess imaginary
> parts even at the Gamma point which shouldn't occur in my 
> understanding.

Your understanding may be partial. Have you checked if the phase of all 
the components of the eigenvectors is the same? If so (as I suspect) 
there is nothing wrong. Phonon eigenvectors at Gamma need not be real, 
because the overall phase is arbitrary. Time-reversal invariance 
imposes that this arbitrary phase *can* be chosen in such a way as to 
make all the components real (i.e. the phase of all the components has 
to be the same). Whether or not a given computer routine choses the 
arbitrary phase in such a way as to make eigenvectors real whenever 
possible is a matter of programming, not of physics ...

> Could this be an explanation and if so, is there a possibility to
> circumvent this problem?

In order to (try to) provide any explanation I am afraid we will need 
to know more about what you are doing ...

Take care,
Stefano Baroni

---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 
(fax)

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



From mpayami at aeoi.org.ir  Wed Aug 11 08:21:27 2004
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Wed, 11 Aug 2004 10:51:27 +0430
Subject: [Pw_forum] Adding zggev and dgemm
Message-ID: <001401c47f6b$70456200$1b6710ac@aeoi.org.ir>

Dear PW users,
I am trying to install PWSCF2.0.4 using the "./configure" command.
My system is ifort8+mkl5.2.
mkl is installed on "/opt/intel/mkl".
As I inspected, the "configure" script searches for that directory so, does it search for all "*.a" files in "opt/intel/mkl/lib/32"?
During the running of "configure", I received the message containing:

"zggev"  and "dgemm" was not found in the libraries.
I downloaded these subroutines and using "ifort -c zggev.f" and "ifort -c dgemm.f" made the object files.
Next I used the command in the UG:  "ar rv libmkl_p4.a zggev.o dgemm.o" to add these in that library.
However, the "configure" command did not recognize.
I tried to use "./configure LIBDIR="/opt/intel/mkl/lib/32", but failed to fix the problem.
My question is if I have chosen the right library to add the two object files.
Second question is that: sould I install mpi for k-point paralellization?
Any suggestion is highly appreciated.

With best regards,

Mahmoud Payami
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From giannozz at nest.sns.it  Wed Aug 11 10:42:06 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 11 Aug 2004 10:42:06 +0200
Subject: [Pw_forum] Adding zggev and dgemm
In-Reply-To: <001401c47f6b$70456200$1b6710ac@aeoi.org.ir>
References: <001401c47f6b$70456200$1b6710ac@aeoi.org.ir>
Message-ID: <200408111042.06287.giannozz@nest.sns.it>

On Wednesday 11 August 2004 08:21, Mahmoud Payami wrote:

> During the running of "configure", I received the message containing:
>
> "zggev"  and "dgemm" was not found in the libraries.

"configure" says a lot of things and most of them are irrelevant. 
On properly configured systems with Intel compiler + MKL,  
"configure"  works. I remember something about v.5 of MKL 
libraries and v.8 of the compiler being incompatible, by the way.

> Second question is that: should I install mpi for k-point paralellization?

yes

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 mpayami at aeoi.org.ir  Wed Aug 11 11:27:49 2004
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Wed, 11 Aug 2004 13:57:49 +0430
Subject: [Pw_forum] Adding zggev and dgemm
References: <001401c47f6b$70456200$1b6710ac@aeoi.org.ir> <200408111042.06287.giannozz@nest.sns.it>
Message-ID: <000501c47f85$78d772e0$1b6710ac@aeoi.org.ir>

Dear Paolo,

Thank you very much for your comments.

Best regards,

Mahmoud

>
> > During the running of "configure", I received the message containing:
> >
> > "zggev"  and "dgemm" was not found in the libraries.
>
> "configure" says a lot of things and most of them are irrelevant.
> On properly configured systems with Intel compiler + MKL,
> "configure"  works. I remember something about v.5 of MKL
> libraries and v.8 of the compiler being incompatible, by the way.
>
> > Second question is that: should I install mpi for k-point
paralellization?
>
> yes
>
> 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
>




From aaron at nemo.physics.ncsu.edu  Wed Aug 11 13:24:43 2004
From: aaron at nemo.physics.ncsu.edu (aaron at nemo.physics.ncsu.edu)
Date: Wed, 11 Aug 2004 07:24:43 -0400 (EDT)
Subject: [Pw_forum] AMD64 opteron pgi linker warning
In-Reply-To: <000501c47f85$78d772e0$1b6710ac@aeoi.org.ir>
Message-ID: <Pine.LNX.4.44.0408110719310.27168-100000@nemo.physics.ncsu.edu>

Hi all,

We are having a problem with a linker warning and spurious results in 
cp.x.  The problem is described below, and was alluded to in the thread 
dated Tue, 13 Apr 2004 for pw.x entitled "AMD64 and IFC ... and PGI":

       Having a terrible time compiling our application using pgi 
compilers on
AMD64 Opteron. Trying to compile just for single processor (no MPI) we
get warnings like the following:

/usr/bin/ld: Warning: alignment 16 of symbol `timex_mod_1_' in modules.o 
is smaller than 32 in cplib.o
/usr/bin/ld: Warning: alignment 16 of symbol `cell_base_2_' in 
../Modules/cell_base.o is smaller than 32 in cplib.o
/usr/bin/ld: Warning: alignment 16 of symbol `control_flags_2_' in 
../Modules/control_flags.o is smaller than 32 in cplib.o

/usr/bin/ld: Warning: alignment 16 of symbol `control_flags_0_' in 
../Modules/control_flags.o is smaller than 32 in cplib.o

/usr/bin/ld: Warning: alignment 16 of symbol `electrons_base_0_' in 
../Modules/electrons_base.o is smaller than 32 in cplib.o

The application builds and runs, however we get very unexpected results.
Trying to clear warnings to eliminate unexpected results.
We suspect misalignment may be giving incorrect numerical results.

We have tried -Mcache_align.

Are there other flags to set?

Here is our make.sys

# make.sys.  Generated from make.sys.in by configure.
CC             = pgcc
CCFLAGS        = -fast $(DFLAGS) $(IFLAGS)
# See include/defs.h.README for a list of precompilation options
# (possible arguments to -D or -U) and their meaning
DFLAGS         = -D__LINUX64 -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW
IFLAGS         = -I. -I../include -I../Modules -I../PW -I../PH
CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)
F77            = pgf77
F90            = pgf90
FFLAGS         = -fast -r8
F77FLAGS       = $(FFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) $(DFLAGS) $(IFLAGS)
F77FLAGS_NOOPT = -O0
LD             = pgf90
LDFLAGS        =  $(LIBOBJS) $(LIBS)
LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
# LIBS must contain the location of all needed external libraries
LIBS           =  -llapack -lblas
# MYLIB can be one of the following (depending on LIBS):
# blas       : compile the local copy of blas routines
# lapack     : compile the local copy of lapack routines
# blas_and_lapack : all of the above - use this for a quick test
#              or if you don't have an optimized blas/lapack library
# lapack_ibm : compile only lapack routines not present in IBM ESSL
#              use this together with IBM ESSL
# lapack_t3e : compile only lapack routines not present in T3E scilib
#              use this together with T3E scilib
# lapack_mkl : compile only lapack routines not present in Intel MKL
#              use this together with Intel MKL
MYLIB          =
AR             = ar
ARFLAGS        = ruv



Please help!

Thanks in Advance,

Lee Atkinson, 



From konstantin_kudin at yahoo.com  Wed Aug 11 20:35:35 2004
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Wed, 11 Aug 2004 11:35:35 -0700 (PDT)
Subject: [Pw_forum] AMD64 opteron pgi linker warning
In-Reply-To: <Pine.LNX.4.44.0408110719310.27168-100000@nemo.physics.ncsu.edu>
Message-ID: <20040811183535.63751.qmail@web52004.mail.yahoo.com>

> We are having a problem with a linker warning and spurious results in
> 
> cp.x.  The problem is described below, and was alluded to in the
> thread 
> dated Tue, 13 Apr 2004 for pw.x entitled "AMD64 and IFC ... and PGI":
> 
>        Having a terrible time compiling our application using pgi 
> compilers on
> AMD64 Opteron.

 Hi there,

 Perhaps you should try ifc 8.1 for linux, it supports x86-64 and is
already available on Intel's premier site. People say that it actually
works OK on Opterons.
 
 Kostya

__________________________________________________
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From konstantin_kudin at yahoo.com  Wed Aug 11 20:42:14 2004
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Wed, 11 Aug 2004 11:42:14 -0700 (PDT)
Subject: [Pw_forum] Adding zggev and dgemm
In-Reply-To: <200408111042.06287.giannozz@nest.sns.it>
Message-ID: <20040811184214.91409.qmail@web52006.mail.yahoo.com>

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

> On properly configured systems with Intel compiler + MKL,  
> "configure"  works. I remember something about v.5 of MKL 
> libraries and v.8 of the compiler being incompatible, by the way.

 Indeed MKL 5.2 and ifc 8 do not link by default. Yet it is fairly
straightforward to fix, and the executables seem to work properly. The
fix is to add libF90.a from ifc 7.1 at the linking stage, last position
in the list of the library files works fine. Then the missing functions
will be found, and things work. Here is an example of the resulting
command:

-Vaxlib -L/usr/local/lib -lfftw
-L/home/software/32bit/intel_mkl52/mkl/lib/32 -lmkl_lapack -lmkl_p4
-lguide -lpthread
/home/software/32bit/intel_fc_71/compiler70/ia32/lib/libF90.a
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

 Kostya



		
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From aaron at nemo.physics.ncsu.edu  Wed Aug 11 18:50:50 2004
From: aaron at nemo.physics.ncsu.edu (aaron at nemo.physics.ncsu.edu)
Date: Wed, 11 Aug 2004 12:50:50 -0400 (EDT)
Subject: [Pw_forum] AMD64 opteron pgi linker warning
In-Reply-To: <20040811183535.63751.qmail@web52004.mail.yahoo.com>
Message-ID: <Pine.LNX.4.44.0408111244350.28547-100000@nemo.physics.ncsu.edu>

Hi Kostya,

Thanks for the quick reply.  The ifc is certainly an option, and one we
considered (and we may have to reconsider).  Right now our pgi support
asks that we move from compiler 5.1 to 5.2 where these alignment problems
were addressed.

Thanks

Aaron  


On Wed, 11 Aug 2004, Konstantin Kudin wrote:

> 
> > We are having a problem with a linker warning and spurious results in
> > 
> > cp.x.  The problem is described below, and was alluded to in the
> > thread 
> > dated Tue, 13 Apr 2004 for pw.x entitled "AMD64 and IFC ... and PGI":
> > 
> >        Having a terrible time compiling our application using pgi 
> > compilers on
> > AMD64 Opteron.
> 
>  Hi there,
> 
>  Perhaps you should try ifc 8.1 for linux, it supports x86-64 and is
> already available on Intel's premier site. People say that it actually
> works OK on Opterons.
>  
>  Kostya
> 
> __________________________________________________
> 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
> 




From lvtieyu1975 at yahoo.com.cn  Thu Aug 12 07:25:18 2004
From: lvtieyu1975 at yahoo.com.cn (=?gb2312?q?=BB=AA=20=C0=EE?=)
Date: Thu, 12 Aug 2004 13:25:18 +0800 (CST)
Subject: [Pw_forum] band-gap of si in example5
In-Reply-To: <200408091045.12855.giannozz@nest.sns.it>
Message-ID: <20040812052518.74969.qmail@web15801.mail.cnb.yahoo.com>

Paolo Giannozzi :
      When I ran example5, I found a question. I ran run_example in example5. I got the results. These conform to reference. Because I only wanted to calculate the band-structure, I delete No:79 to 172 lines in run_example of example5. I get the band-gap of Si is 0.9126 eV. Why? I found si.band.in in results is the same to si.band.in in reference.
 
Best wishes
 
tylv



---------------------------------
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From song at r6.dion.ne.jp  Wed Aug 11 16:12:14 2004
From: song at r6.dion.ne.jp (Yingwen Song)
Date: Wed, 11 Aug 2004 23:12:14 +0900
Subject: [Pw_forum] AMD64 opteron pgi linker warning
In-Reply-To: <Pine.LNX.4.44.0408110719310.27168-100000@nemo.physics.ncsu.edu>
References: <000501c47f85$78d772e0$1b6710ac@aeoi.org.ir> <Pine.LNX.4.44.0408110719310.27168-100000@nemo.physics.ncsu.edu>
Message-ID: <20040811230732.3286.SONG@r6.dion.ne.jp>

Hi, I am Yingwen Song @ The University of Tokyo.

I did not meet any problem by using the following make.sys on Opteron
246 CPU with PGI compiler (version 5.1.6).  Wish you good luck.


-- 
Yingwen Song <song at cello.t.u-tokyo.ac.jp>

---------------------make.sys START--------------------------------------------
# make.sys.  Generated from make.sys.in by configure.
CC             = pgcc
CCFLAGS        = -O3 -tp k8-64 -fast -Munroll -Mvect=sse -Mvect=assoc,cachesize:1048576 -Mcache_align -Kieee -Mvect=prefetch $(DFLAGS) $(IFLAGS)
# See include/defs.h.README for a list of precompilation options
# (possible arguments to -D or -U) and their meaning
DFLAGS         = -D__LINUX64 -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW
IFLAGS         = -I. -I../include -I../Modules -I../PW -I../PH
CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)
F77            = pgf77
F90            = pgf90
FFLAGS         = -fast -r8 -O3 -tp k8-64 -Munroll -Mvect=sse -Mvect=assoc,cachesize:1048576 -Mcache_align -Kieee -Mvect=prefetch
F77FLAGS       = $(FFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) $(DFLAGS) $(IFLAGS)
F77FLAGS_NOOPT = -O0
LD             = pgf90
LDFLAGS        =  $(LIBOBJS) $(LIBS)
LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
# LIBS must contain the location of all needed external libraries
LIBS           =  -llapack -lblas
# MYLIB can be one of the following (depending on LIBS):
# blas       : compile the local copy of blas routines
# lapack     : compile the local copy of lapack routines
# blas_and_lapack : all of the above - use this for a quick test
#              or if you don't have an optimized blas/lapack library
# lapack_ibm : compile only lapack routines not present in IBM ESSL
#              use this together with IBM ESSL
# lapack_t3e : compile only lapack routines not present in T3E scilib
#              use this together with T3E scilib
# lapack_mkl : compile only lapack routines not present in Intel MKL
#              use this together with Intel MKL
MYLIB          =
AR             = ar
ARFLAGS        = ruv

---------------------make.sys END--------------------------------------------


On Wed, 11 Aug 2004 07:24:43 -0400 (EDT)
aaron at nemo.physics.ncsu.edu wrote:

> Hi all,
> 
> We are having a problem with a linker warning and spurious results in 
> cp.x.  The problem is described below, and was alluded to in the thread 
> dated Tue, 13 Apr 2004 for pw.x entitled "AMD64 and IFC ... and PGI":
> 
>        Having a terrible time compiling our application using pgi 
> compilers on
> AMD64 Opteron. Trying to compile just for single processor (no MPI) we
> get warnings like the following:
> 
> /usr/bin/ld: Warning: alignment 16 of symbol `timex_mod_1_' in modules.o 
> is smaller than 32 in cplib.o
> /usr/bin/ld: Warning: alignment 16 of symbol `cell_base_2_' in 
> ../Modules/cell_base.o is smaller than 32 in cplib.o
> /usr/bin/ld: Warning: alignment 16 of symbol `control_flags_2_' in 
> ../Modules/control_flags.o is smaller than 32 in cplib.o
> 
> /usr/bin/ld: Warning: alignment 16 of symbol `control_flags_0_' in 
> ../Modules/control_flags.o is smaller than 32 in cplib.o
> 
> /usr/bin/ld: Warning: alignment 16 of symbol `electrons_base_0_' in 
> ../Modules/electrons_base.o is smaller than 32 in cplib.o
> 
> The application builds and runs, however we get very unexpected results.
> Trying to clear warnings to eliminate unexpected results.
> We suspect misalignment may be giving incorrect numerical results.
> 
> We have tried -Mcache_align.
> 
> Are there other flags to set?
> 
> Here is our make.sys
> 
> # make.sys.  Generated from make.sys.in by configure.
> CC             = pgcc
> CCFLAGS        = -fast $(DFLAGS) $(IFLAGS)
> # See include/defs.h.README for a list of precompilation options
> # (possible arguments to -D or -U) and their meaning
> DFLAGS         = -D__LINUX64 -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW
> IFLAGS         = -I. -I../include -I../Modules -I../PW -I../PH
> CPP            = cpp
> CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)
> F77            = pgf77
> F90            = pgf90
> FFLAGS         = -fast -r8
> F77FLAGS       = $(FFLAGS) $(IFLAGS)
> F90FLAGS       = $(FFLAGS) $(DFLAGS) $(IFLAGS)
> F77FLAGS_NOOPT = -O0
> LD             = pgf90
> LDFLAGS        =  $(LIBOBJS) $(LIBS)
> LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
> # LIBS must contain the location of all needed external libraries
> LIBS           =  -llapack -lblas
> # MYLIB can be one of the following (depending on LIBS):
> # blas       : compile the local copy of blas routines
> # lapack     : compile the local copy of lapack routines
> # blas_and_lapack : all of the above - use this for a quick test
> #              or if you don't have an optimized blas/lapack library
> # lapack_ibm : compile only lapack routines not present in IBM ESSL
> #              use this together with IBM ESSL
> # lapack_t3e : compile only lapack routines not present in T3E scilib
> #              use this together with T3E scilib
> # lapack_mkl : compile only lapack routines not present in Intel MKL
> #              use this together with Intel MKL
> MYLIB          =
> AR             = ar
> ARFLAGS        = ruv
> 
> 
> 
> Please help!
> 
> Thanks in Advance,
> 
> Lee Atkinson, 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum





From giannozz at nest.sns.it  Thu Aug 12 10:16:54 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 12 Aug 2004 10:16:54 +0200
Subject: [Pw_forum] Question on Pseudopotential in PWSCF
In-Reply-To: <20040810035206.77677.qmail@web15806.mail.cnb.yahoo.com>
References: <20040810035206.77677.qmail@web15806.mail.cnb.yahoo.com>
Message-ID: <200408121016.54957.giannozz@nest.sns.it>

On Tuesday 10 August 2004 05:52, Adrain Zhou wrote:

> I am not sure whether I can use the pseudopotentials with different
> XC functionals in one calculation

you can if you really want to (you need to edit the XC field in the
pseudopotential files). I don't think it's a good idea, though.

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 michael.malorny at physik.uni-regensburg.de  Thu Aug 12 12:28:11 2004
From: michael.malorny at physik.uni-regensburg.de (Michael Malorny)
Date: Thu, 12 Aug 2004 12:28:11 +0200 (CEST)
Subject: [Pw_forum] Eigenvectors
In-Reply-To: <993F4DA0-EAE8-11D8-AA2A-000A95CDDD16@sissa.it>
References: <Pine.LNX.4.58.0408101533450.6714@pc9738.physik.uni-regensburg.de>
 <993F4DA0-EAE8-11D8-AA2A-000A95CDDD16@sissa.it>
Message-ID: <Pine.LNX.4.58.0408121015260.13978@pc50400.physik.uni-regensburg.de>

Dear pwscf users,
dear Mr. Baroni,

> Raman cross section, I guess ???
> First or second order? Second, I guess (see below)

Thanks for your prompt reply and sorry for my brief first message but I
wanted to await *some* answer before I start posting tons of megs of
output data to this forum... :)  But, nevertheless, you are right: I
should have been more precise in some points.

I try to accompany an inelastic X-ray scattering experiment on a CdS/CdSe
mixed crystal by calculating the double differential X-ray scattering
cross section (coherent part only). As a reminder, this cross section is
mainly governed by two factors:

1) Q*w where Q=q+G (q wave vector in the 1st BZ and G some reciprocal
lattice vector) and w is an eigenvector of the dynamical matrix.

2) exp(-i*G*tau) where tau are the atomic positions of the (extended) unit
cell.

> what do you mean by "cross section at other points"? To first order,
> light is only scattered by zone-center phonons.
> Or you rather mean "contribution of other points to the *second-order*
> Raman cross section"???

By "other points" I meant q-points of the reciprocal space in the
Gamma-A-direction differnt to the (high symmteric) points Gamma and A
themselves.

At these high symmetric points the cross section of the wurtzite system
and of the two extended systems (by 2x2x2 and 4x4x4) is identical. At all
other q-points in this direction the results differ (and which shouldn't
happen in my understanding).

I made the same calculation some time before for zincblende CdS/CdSe. For
this purpose I used a very old version of pwscf (I received from Pasquale
Pavone). I had no problems with these calculations then but it turned out
that this old version of pwscf is only capable of calcualting systems with
cubic structure (it uses only one effective charge Z=Zeff/sqrt(epsilon)
per atom and therefore neglects the matrix shape of epsilon and Z). This
forced me to use a more recent version of pwscf.

> Your understanding may be partial. Have you checked if the phase of all
> the components of the eigenvectors is the same? If so (as I suspect)
> there is nothing wrong. Phonon eigenvectors at Gamma need not be real,
> because the overall phase is arbitrary. Time-reversal invariance
> imposes that this arbitrary phase *can* be chosen in such a way as to
> make all the components real (i.e. the phase of all the components has
> to be the same). Whether or not a given computer routine choses the
> arbitrary phase in such a way as to make eigenvectors real whenever
> possible is a matter of programming, not of physics ...

Though these information might help I doubt that the phase of all the
components of the eigenvectors are the same. But please take a look at
some arbitrary chosen eigenvectors of wurtzite CdS at Gamma I calculated.
I am quite confused by now and needed some confirmation on that... :/

( 0.000004029391, 0.000000263701)
( 0.001946182788,-0.000035622049)
( 0.000087470906, 0.000000000000)

(-0.000059417376, 0.000001103247)
(-0.000087293368, 0.000001587443)
( 0.001945612898, 0.000000000000)

(-0.001947221674, 0.000036655808)
( 0.000006678272,-0.000000461971)
(-0.000059187286, 0.000000000000)

Many thanks for your help in advance and best regards


Michael



From mpayami at aeoi.org.ir  Sat Aug 14 08:41:36 2004
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Sat, 14 Aug 2004 11:11:36 +0430
Subject: [Pw_forum] Adding zggev and dgemm
References: <20040811184214.91409.qmail@web52006.mail.yahoo.com>
Message-ID: <000b01c481c9$bfd2f660$1b6710ac@aeoi.org.ir>

Dear Kostya,

Thank you very much for your comments. I will check your solution and will
use it in similar cases in future.
However, using MKL7.0 the compilation was successful.
Thank you again.

Best regards,

Mahmoud




>  Indeed MKL 5.2 and ifc 8 do not link by default. Yet it is fairly
> straightforward to fix, and the executables seem to work properly. The
> fix is to add libF90.a from ifc 7.1 at the linking stage, last position
> in the list of the library files works fine. Then the missing functions
> will be found, and things work. Here is an example of the resulting
> command:
>
> -Vaxlib -L/usr/local/lib -lfftw
> -L/home/software/32bit/intel_mkl52/mkl/lib/32 -lmkl_lapack -lmkl_p4
> -lguide -lpthread
> /home/software/32bit/intel_fc_71/compiler70/ia32/lib/libF90.a
> ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
>
>  Kostya
>
>
>
>
> __________________________________
> Do you Yahoo!?
> New and Improved Yahoo! Mail - Send 10MB messages!
> http://promotions.yahoo.com/new_mail
> _______________________________________________
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>




From lvtieyu1975 at yahoo.com.cn  Sat Aug 14 11:12:54 2004
From: lvtieyu1975 at yahoo.com.cn (=?gb2312?q?=BB=AA=20=C0=EE?=)
Date: Sat, 14 Aug 2004 17:12:54 +0800 (CST)
Subject: [Pw_forum] how to set k_point
In-Reply-To: <000b01c481c9$bfd2f660$1b6710ac@aeoi.org.ir>
Message-ID: <20040814091254.49839.qmail@web15806.mail.cnb.yahoo.com>

Dear all:
       I'm a new user of PWSCF. I want to know how to set the K_POINTS. I have read the INPUT_PW. In example1, I adjusted input_file of Si ( si.scf.cg.in). 
**************************************************
..........
K_POINTS{automatic}
 10 10 10 0 0 0
**************************************************
I  did self-consistent calculation and band structure calculation . Then I got a wrong result of band-gap. why?
 
tylv




---------------------------------
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From ruijuanxiao at yahoo.com  Fri Aug 13 11:06:02 2004
From: ruijuanxiao at yahoo.com (Ruijuan Xiao)
Date: Fri, 13 Aug 2004 02:06:02 -0700 (PDT)
Subject: [Pw_forum] (no subject)
Message-ID: <20040813090602.63674.qmail@web13123.mail.yahoo.com>

Hello!
I have a question about PWscf procedure. In the PWgui, parameters setting for LDA+U calculation are provided. But on your web sit www.pwscf.org/about.htm and the manual, nothing has been mentioned about LDA+U. I wonder whether this procedure can be used to do some calculation by using LDA+U method.
 
Thank you very much!
 
Best wishes,
Yours sincerely,
Ruijuan Xiao


		
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From eyvaz_isaev at yahoo.com  Sat Aug 14 17:57:40 2004
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 14 Aug 2004 08:57:40 -0700 (PDT)
Subject: [Pw_forum] how to set k_point
In-Reply-To: <20040814091254.49839.qmail@web15806.mail.cnb.yahoo.com>
Message-ID: <20040814155740.85561.qmail@web60309.mail.yahoo.com>

Hi,

It is not clear what is a value of  the band gap you
have got. Usually it is smaller than the experimental
value.
You can also try incrase  "ecut" say up to 30. I
suggest, the problem is not connected to number of
k-points (it is enough in your case).
By the way insert a gap between K_POINTS and
{automatic}

Bests,
Eyvaz.


--- ?? ?? <lvtieyu1975 at yahoo.com.cn> wrote:

> Dear all:
>        I'm a new user of PWSCF. I want to know how
> to set the K_POINTS. I have read the INPUT_PW. In
> example1, I adjusted input_file of Si (
> si.scf.cg.in). 
> **************************************************
> ..........
> K_POINTS{automatic}
>  10 10 10 0 0 0
> **************************************************
> I  did self-consistent calculation and band
> structure calculation . Then I got a wrong result of
> band-gap. why?
>  
> tylv
> 
> 
> 
> 
> ---------------------------------
> Do You Yahoo!?
> 150????MP3????????????????????????
> ??????????????????????????????????????
> 1G????1000??????????????????????



	
		
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From adrainzhou at yahoo.com.cn  Sun Aug 15 04:46:22 2004
From: adrainzhou at yahoo.com.cn (=?gb2312?q?Adrain=20Zhou?=)
Date: Sun, 15 Aug 2004 10:46:22 +0800 (CST)
Subject: [Pw_forum] Questions on mg bulk calculation!
Message-ID: <20040815024622.25883.qmail@web15806.mail.cnb.yahoo.com>

Dear all,
 
When I perform a test on Mg bulk. I met the following problems,
 
1. Symmetry operation is not allowed.
     warning: symmetry operation #  2 not allowed.   fractional translation:
      -0.3333333  0.3333333 -0.5000000  in crystal coordinates
     warning: symmetry operation #  4 not allowed.   fractional translation:
      -0.3333334  0.3333333  0.5000000  in crystal coordinates
     ..........
2. Convergence problem of eigenvectors. The energy seems okay!
  iteration #  6     ecut=    40.00 ryd     beta=0.50
     Davidson diagonalization (with overlap)
   WARNING:     1 eigenvalues not converged
 warning :   1 eigenvectors not converged after   1 attemps
     ethr =  4.45E-08,  avg # of iterations =  6.5
     total energy              =   -12.70531131 ryd
     estimated scf accuracy    <     0.00000049 ryd
 
Can anyone tell me how to resolve this problem? I also attach the input file. I do appreciate your help on checking my input file.
 
 &control
    calculation='scf',
    restart_mode='from_scratch',
    pseudo_dir='./',
    outdir='./scratch/',
    prefix='mg',
    tprnfor=.true., tstress=.true.,
    iprint=100,
    ltaucry=.true.,
    verbosity='high',
/
&system
    ibrav=4, celldm(1)=6.064889441529015811344786338, celldm(3)=1.62351218296254751666,
    nat=2, ntyp=1, nbnd=4,
    nspin=1,
    ecutwfc=40.0,
    occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
/
&electrons
    conv_thr=1.0e-08,
    mixing_mode='plain', mixing_beta=0.5,
    diagonalization='david',
    startingpot='atomic', startingwfc='atomic',
/
ATOMIC_SPECIES
    Mg  24.30 mg_blyp
ATOMIC_POSITIONS CRYSTAL
Mg       0.0000000        0.0000000       0.000000
Mg       0.3333333        0.6666667       0.500000
K_POINTS AUTOMATIC
10 10 10 1 1 1
 
Many thanks in advance!
Regards,
Adrain


 



---------------------------------
Do You Yahoo!?
150??MP3????????????
???????????????????
1G??1000???????????
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From baroni at sissa.it  Sun Aug 15 10:08:43 2004
From: baroni at sissa.it (Stefano Baroni)
Date: Sun, 15 Aug 2004 10:08:43 +0200
Subject: [Pw_forum] Questions on mg bulk calculation!
In-Reply-To: <20040815024622.25883.qmail@web15806.mail.cnb.yahoo.com>
References: <20040815024622.25883.qmail@web15806.mail.cnb.yahoo.com>
Message-ID: <52DCE2E8-EE92-11D8-BF8D-000A95CDDD16@sissa.it>

Dear Adrain:

The issue of symmetries vs. fractional translations has been discussed 
several times in this mailing list (which, I understand, is searchable) 
and is discussed thoroughly in the "trobleshooting" section of the 
PWscf user guide. Have you taken a glance at it?

By the way, I can hardly understand why you specify the lattice 
parameter with 28 (!) significant figures whereas it must be known with 
less the a handful),

> ? ibrav=4, celldm(1)=6.064889441529015811344786338, 
> celldm(3)=1.62351218296254751666,


SB

---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / 
[+39] 040 3787 406 (tel) -528 
(fax)

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



From Fabris at democritos.it  Mon Aug 16 13:59:23 2004
From: Fabris at democritos.it (Stefano Fabris)
Date: Mon, 16 Aug 2004 13:59:23 +0200 (CEST)
Subject: [Pw_forum] (no subject)
In-Reply-To: <20040813090602.63674.qmail@web13123.mail.yahoo.com>
Message-ID: <Pine.LNX.4.44.0408161350400.12929-100000@localhost.localdomain>

On Fri, 13 Aug 2004, Ruijuan Xiao wrote:

> Hello! I have a question about PWscf procedure. In the PWgui,
> parameters setting for LDA+U calculation are provided. But on your
> web sit www.pwscf.org/about.htm and the manual, nothing has been
> mentioned about LDA+U. I wonder whether this procedure can be used
> to do some calculation by using LDA+U method.

Dear Ruijuan,

a short description of the PWscf input variables for a LDA+U
calculation is included in the Doc/INPUT_PW file. Here is an extract:

lda_plus_u        LOGICAL   ( default = .FALSE.)
Hubbard_U(I)      REAL      ( default = 0.D0 for all species)
Hubbard_alpha(I)  REAL      ( default = 0.D0 for all species)
               parameters for LDA+U calculations
               If lda_plus_u = .TRUE. you must specify, for species I,
               the parameters U and (optionally) alpha of the Hubbard
               model (both in eV). See:
               Anisimov, Zaanen, and Andersen, PRB 44, 943 (1991);
               Anisimov et al., PRB 48, 16929 (1993);
               Liechtenstein, Anisimov, and Zaanen, PRB 52, R5467 (1994);
               Cococcioni and de Gironcoli, cond-mat/0405160

For more informations about the method and some basics ideas on its 
implementation in a pseudopotential-plane waves formalism, you can 
have a look in M. Cococcioni PhD thesis:

http://www.sissa.it/cm/phd.php 

Best wishes,
				Stefano Fabris

-----------------------------------------------------------------
Stefano Fabris                               fabris at democritos.it
INFM DEMOCRITOS - SISSA                      tel: +39 040 3787405
via Beirut 2-4, I-34014 Trieste, Italy       fax: +39 040 3787528
------------------------------------------------------------------



From giannozz at nest.sns.it  Mon Aug 16 15:56:37 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 16 Aug 2004 15:56:37 +0200
Subject: [Pw_forum] Questions on mg bulk calculation!
In-Reply-To: <20040815024622.25883.qmail@web15806.mail.cnb.yahoo.com>
References: <20040815024622.25883.qmail@web15806.mail.cnb.yahoo.com>
Message-ID: <200408161556.37302.giannozz@nest.sns.it>

On Sunday 15 August 2004 04:46, Adrain Zhou wrote:

> 2. Convergence problem of eigenvectors. The energy seems okay!
>   iteration #  6     ecut=    40.00 ryd     beta=0.50
>      Davidson diagonalization (with overlap)
>    WARNING:     1 eigenvalues not converged
>  warning :   1 eigenvectors not converged after   1 attemps

one eigenvector not converged usually is not a problem,
especially if self-consistency converges well: most likely 
it is an empty eigenvector

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 subhra at uiuc.edu  Tue Aug 17 16:28:23 2004
From: subhra at uiuc.edu (Subhradip Ghosh)
Date: Tue, 17 Aug 2004 10:28:23 -0400
Subject: [Pw_forum] matdyn.x problem
Message-ID: <5c7cc3d6.715099ed.8211b00@expms6.cites.uiuc.edu>

Hi,

I was trying to run matdyn.x for an artificial structure. I am
getting the following error in the very beginning:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from matdyn : error #        -1
     non-analytic term for q=0 missing !
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
As a result I am getting negative frequencies in some of the
cases in a arbitrary way.

I tried with a older version of PWSCF(version 1.0.3
probably)using the same force constant file. I did not get any
such message and there were no negative frequencies. The
results were reasonable.

What could be the remedy?

Subhradip
*******************************************************************
                      Subhradip Ghosh
                   Post doctoral Fellow
                   Department of Materials Science & Engineering
                   University of Illinois at Urbana-Champaign
********************************************************************
Office                                       Home
**********************************************************************
MSEB 312C                         *    2001 South Orchard Street Apt D
1304 W Green street               *    Urbana, IL-61801
Urbana, IL-61801                  *     Phone # 2173841824
Phone # 2173336584                *    E-mail: subhradip at yahoo.com
E-mail: subhra at uiuc.edu           *
************************************************************************


From giannozz at nest.sns.it  Wed Aug 18 12:49:42 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 18 Aug 2004 12:49:42 +0200
Subject: [Pw_forum] matdyn.x problem
In-Reply-To: <5c7cc3d6.715099ed.8211b00@expms6.cites.uiuc.edu>
References: <5c7cc3d6.715099ed.8211b00@expms6.cites.uiuc.edu>
Message-ID: <200408181249.42513.giannozz@nest.sns.it>

On Tuesday 17 August 2004 16:28, Subhradip Ghosh wrote:

> I was trying to run matdyn.x for an artificial structure. I am
> getting the following error in the very beginning:

>      from matdyn : error #        -1
>      non-analytic term for q=0 missing !

apparently your force contants file does not contain information
on dielectric tensor and effective charges. They should be there
after the list of atomic positions. See routine "readfc" in 
pwtools/matdyn.f90

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 subhra at uiuc.edu  Wed Aug 18 15:42:51 2004
From: subhra at uiuc.edu (Subhradip Ghosh)
Date: Wed, 18 Aug 2004 09:42:51 -0400
Subject: [Pw_forum] matdyn.x problem
Message-ID: <d759dca1.71d043d6.8225800@expms6.cites.uiuc.edu>

Thank you very much. But, I am working with metallic system.
Therefore, I had set the switch has_zstar=F. I thought I did
not need to put any information on dielectric tensor and
effective charges.

Am I thinking wrong?


---- Original message ----
>Date: Wed, 18 Aug 2004 12:49:42 +0200
>From: Paolo Giannozzi <giannozz at nest.sns.it>  
>Subject: Re: [Pw_forum] matdyn.x problem  
>To: pw_forum at pwscf.org
>
>On Tuesday 17 August 2004 16:28, Subhradip Ghosh wrote:
>
>> I was trying to run matdyn.x for an artificial structure. I am
>> getting the following error in the very beginning:
>
>>      from matdyn : error #        -1
>>      non-analytic term for q=0 missing !
>
>apparently your force contants file does not contain information
>on dielectric tensor and effective charges. They should be there
>after the list of atomic positions. See routine "readfc" in 
>pwtools/matdyn.f90
>
>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
*******************************************************************
                      Subhradip Ghosh
                   Post doctoral Fellow
                   Department of Materials Science & Engineering
                   University of Illinois at Urbana-Champaign
********************************************************************
Office                                       Home
**********************************************************************
MSEB 312C                         *    2001 South Orchard Street Apt D
1304 W Green street               *    Urbana, IL-61801
Urbana, IL-61801                  *     Phone # 2173841824
Phone # 2173336584                *    E-mail: subhradip at yahoo.com
E-mail: subhra at uiuc.edu           *
************************************************************************


From giannozz at nest.sns.it  Wed Aug 18 17:08:53 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 18 Aug 2004 17:08:53 +0200
Subject: [Pw_forum] matdyn.x problem
In-Reply-To: <d759dca1.71d043d6.8225800@expms6.cites.uiuc.edu>
References: <d759dca1.71d043d6.8225800@expms6.cites.uiuc.edu>
Message-ID: <200408181708.53617.giannozz@nest.sns.it>

On Wednesday 18 August 2004 15:42, Subhradip Ghosh wrote:

> Thank you very much. But, I am working with metallic system.
> Therefore, I had set the switch has_zstar=F. I thought I did
> not need to put any information on dielectric tensor and
> effective charges.
>
> Am I thinking wrong?

no: matdyn.x should work in any case, you will just miss the
LO-TO splitting (if any)

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 adrainzhou at yahoo.com.cn  Thu Aug 19 08:22:20 2004
From: adrainzhou at yahoo.com.cn (=?gb2312?q?Adrain=20Zhou?=)
Date: Thu, 19 Aug 2004 14:22:20 +0800 (CST)
Subject: [Pw_forum] Running problem on HP-COMPAQ-APHA machine!
Message-ID: <20040819062220.24419.qmail@web15805.mail.cnb.yahoo.com>

Dear all,
 
I compiled pwscf on HP-COMPAQ-APHA successfully. But I met the problem when running,
 
!. The pwscf stops here.
 G cutoff =  647.4808  (  40801 G-vectors)     FFT grid: ( 54, 45, 36)
     nbndx  =    12  nbnd   =     3  natomwfc =     9  npwx   =    2584
     nelec  =    2.00 nkb   =     8  ngl    =    5595
  warning: negative or imaginary core charge    -0.000002    0.000000
     Initial potential from superposition of free atoms
prun: /home/564/axd564/bin/pw.x (host sc64 process 0 pid 600317) killed by signal 6

2. There are some other error information:
forrtl: error (73): floating divide by zero
forrtl: error (73): floating divide by zero
   0: __FINI_00_remove_gp_range [0x3ff81a21488]
   1: __FINI_00_remove_gp_range [0x3ff81a2a200]
   2: __FINI_00_remove_gp_range [0x3ff800d9c30]
   0: __FINI_00_remove_gp_range [0x3ff81a21488]
   1: __FINI_00_remove_gp_range [0x3ff81a2a200]
   2: __FINI_00_remove_gp_range [0x3ff800d9c30]
   3: potinit_    3: potinit_ [potinit.f90: 162, 0x12011b328]
[potinit.f90: 162, 0x12011b328]
   4: init_run_    4: init_run_ [init_run.f90: 38, 0x1200c5028]
   5: pwscf_ [init_run.f90: 38, 0x1200c5028]
   5: pwscf_ [pwscf.f90: 88, 0x12002fae4]
   6: main [pwscf.f90: 88, 0x12002fae4]
   6: main [for_main.c: 203, 0x12022707c]
   7: __start [0x12002f728]
[for_main.c: 203, 0x12022707c]
   7: __start [0x12002f728]
prun: no core file for job 565813 in /local/core/rms/565813

Could anybody please tell me what is wrong with it? Many thanks!
 
Regards,
Adrain 



---------------------------------
Do You Yahoo!?
150??MP3????????????
???????????????????
1G??1000???????????
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From degironc at sissa.it  Thu Aug 19 09:44:44 2004
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Thu, 19 Aug 2004 09:44:44 +0200
Subject: [Pw_forum] Running problem on HP-COMPAQ-APHA machine!
References: <20040819062220.24419.qmail@web15805.mail.cnb.yahoo.com>
Message-ID: <41245A6C.6030008@sissa.it>

The warning about negative charge is not important.
the program stops in potinit (initialization of the potential, called by
init_run, called by pwscf)
the reason is a division by zero....
whether this is related to the system, the code, library used, the
compiler is difficult to say without additional information.

Could you try to locate better the error inside the routine ?
Does this problem arise for all calculation or only in one ?

Stefano de Gironcoli


Adrain Zhou wrote:

> Dear all,
> I compiled pwscf on HP-COMPAQ-APHA successfully. But I met the problem
> when running,
> !. The pwscf stops here.
> G cutoff = 647.4808 ( 40801 G-vectors) FFT grid: ( 54, 45, 36)
> nbndx = 12 nbnd = 3 natomwfc = 9 npwx = 2584
> nelec = 2.00 nkb = 8 ngl = 5595
> warning: negative or imaginary core charge -0.000002 0.000000
> Initial potential from superposition of free atoms
> prun: /home/564/axd564/bin/pw.x (host sc64 process 0 pid 600317)
> killed by signal 6
> 2. There are some other error information:
> forrtl: error (73): floating divide by zero
> forrtl: error (73): floating divide by zero
> 0: __FINI_00_remove_gp_range [0x3ff81a21488]
> 1: __FINI_00_remove_gp_range [0x3ff81a2a200]
> 2: __FINI_00_remove_gp_range [0x3ff800d9c30]
> 0: __FINI_00_remove_gp_range [0x3ff81a21488]
> 1: __FINI_00_remove_gp_range [0x3ff81a2a200]
> 2: __FINI_00_remove_gp_range [0x3ff800d9c30]
> 3: potinit_ 3: potinit_ [potinit.f90: 162, 0x12011b328]
> [potinit.f90: 162, 0x12011b328]
> 4: init_run_ 4: init_run_ [init_run.f90: 38, 0x1200c5028]
> 5: pwscf_ [init_run.f90: 38, 0x1200c5028]
> 5: pwscf_ [pwscf.f90: 88, 0x12002fae4]
> 6: main [pwscf.f90: 88, 0x12002fae4]
> 6: main [for_main.c: 203, 0x12022707c]
> 7: __start [0x12002f728]
> [for_main.c: 203, 0x12022707c]
> 7: __start [0x12002f728]
> prun: no core file for job 565813 in /local/core/rms/565813
> Could anybody please tell me what is wrong with it? Many thanks!
> Regards,
> Adrain
>
>
> ------------------------------------------------------------------------
> *Do You Yahoo!?*
> 150??MP3???????????? <http://music.yisou.com>
> ??????????????????? <http://image.yisou.com>
> 1G??1000???????????
> <http://cn.rd.yahoo.com/mail_cn/tag/1g/*http://cn.mail.yahoo.com/event/mail_1g/>







From wahab at mail.ouargla-univ.dz  Thu Aug 19 10:29:52 2004
From: wahab at mail.ouargla-univ.dz (ouahab)
Date: Thu, 19 Aug 2004 09:29:52 +0100
Subject: [Pw_forum] Re: parallel execution
Message-ID: <41246500.6080700@mail.ouargla-univ.dz>

Thanks Mr Michael,  even my replay is klittle late, I was out of work 
last days ..
Now I have installed lamboot and I am learning it.




From giannozz at nest.sns.it  Thu Aug 19 10:47:06 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 19 Aug 2004 10:47:06 +0200
Subject: [Pw_forum] Running problem on HP-COMPAQ-APHA machine!
In-Reply-To: <20040819062220.24419.qmail@web15805.mail.cnb.yahoo.com>
References: <20040819062220.24419.qmail@web15805.mail.cnb.yahoo.com>
Message-ID: <200408191047.06713.giannozz@nest.sns.it>

On Thursday 19 August 2004 08:22, Adrain Zhou wrote:

> I compiled pwscf on HP-COMPAQ-ALPHA successfully. 
> But I met the problem when  running [...]
> forrtl: error (73): floating divide by zero

something similar has already been discussed:
http://www.democritos.it/pipermail/pw_forum/2003-February/000079.html
http://www.democritos.it/pipermail/pw_forum/2003-February/000085.html

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 wahab at mail.ouargla-univ.dz  Thu Aug 19 12:01:49 2004
From: wahab at mail.ouargla-univ.dz (ouahab)
Date: Thu, 19 Aug 2004 11:01:49 +0100
Subject: [Pw_forum] compiling pwsf for lam-mpi  pc cluster
Message-ID: <41247A8D.8090200@mail.ouargla-univ.dz>

A. Ouahab
University of Ouargla, Algeria
Hello all;
Could any one have this experience tell me how to compile pwscf for 
intel P4 pc cluster, compiler present are those of linux redhat fedora 
core and 7.3 versions. Here I have a question: the presece of lam on the 
machine where I compile pwscf is necessay or not. If it is not, can I do 
it on other machine that contains inelfortran but lam is not present?
Thanks




From profeta at sissa.it  Thu Aug 19 13:56:23 2004
From: profeta at sissa.it (Mickael Profeta)
Date: Thu, 19 Aug 2004 13:56:23 +0200
Subject: [Pw_forum] compiling pwsf for lam-mpi  pc cluster
In-Reply-To: <41247A8D.8090200@mail.ouargla-univ.dz>
References: <41247A8D.8090200@mail.ouargla-univ.dz>
Message-ID: <41249567.6090201@sissa.it>

Hi

> Could any one have this experience tell me how to compile pwscf for 
> intel P4 pc cluster, compiler present are those of linux redhat fedora 
> core and 7.3 versions. Here I have a question: the presece of lam on the 
> machine where I compile pwscf is necessay or not. If it is not, can I do 
> it on other machine that contains inelfortran but lam is not present?

- on a 'standard' installation of linux distribution, there is no 
fortran 90 compiler. You have to instal one, either intel, or portland 
or g95...

- you can compile on another similar machine, but, you must check that 
you have the same version of the C librairies.

- If you want to compile for a parrallel execution of the code, you must 
have the mpi libraries intalled on the computer where you compile the 
code, lam-mpi in your case. If not, you will only be able to produce a 
serial version of the code

Mickael


From proffess at yandex.ru  Thu Aug 19 15:40:28 2004
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Thu, 19 Aug 2004 17:40:28 +0400 (MSD)
Subject: [Pw_forum] PWscf on IBM PPC970
Message-ID: <4124ADCC.00002B.03230@ariel.yandex.ru>

Dear PWscf authors and users,

 I still have a problem with running pw code on IBM PPC970 cluster. I can compile the pw code, but I cannot run it. I used the example3, al001.mm.in file as input. If I use the stable version (2.0.4), I immediatly (after header information, fftw meshes) got "segmentation" fault error. If I use cvs version, the code works during 4 steps and before printing the forces crashes with "segmentation fault" error. I tried different libraries (essl, lapack/blas, lapack3e, local fftw and ESSL fftw) - no success.

I got the make.sys file by working configure. I only added -D__AIX flag, because without that flag the code stops inn compiling mode of fft_scalar.f90 file.

Any hints?

 Thanks a lot,
  Best wishes,
    Sergey


From jlgr at super.unam.mx  Thu Aug 19 18:10:20 2004
From: jlgr at super.unam.mx (Jose Luis Gordillo Ruiz)
Date: Thu, 19 Aug 2004 11:10:20 -0500 (CDT)
Subject: [Pw_forum] Running problem on HP-COMPAQ-APHA machine!
In-Reply-To: <41245A6C.6030008@sissa.it>
References: <20040819062220.24419.qmail@web15805.mail.cnb.yahoo.com>
 <41245A6C.6030008@sissa.it>
Message-ID: <Pine.GSO.4.58.0408191105570.14258@mezcal.super.unam.mx>

  You can add the flag -fpe1 to the compile line. This will allow the
  process to continue even if there is a /0 ... then you can check if
  your results are ok.

  jlgr

> The warning about negative charge is not important.
> the program stops in potinit (initialization of the potential, called by
> init_run, called by pwscf)
> the reason is a division by zero....
> whether this is related to the system, the code, library used, the
> compiler is difficult to say without additional information.
>
> Could you try to locate better the error inside the routine ?
> Does this problem arise for all calculation or only in one ?
>
> Stefano de Gironcoli
>
>
> Adrain Zhou wrote:
>
> > Dear all,
> > I compiled pwscf on HP-COMPAQ-APHA successfully. But I met the problem
> > when running,
> > !. The pwscf stops here.
> > G cutoff = 647.4808 ( 40801 G-vectors) FFT grid: ( 54, 45, 36)
> > nbndx = 12 nbnd = 3 natomwfc = 9 npwx = 2584
> > nelec = 2.00 nkb = 8 ngl = 5595
> > warning: negative or imaginary core charge -0.000002 0.000000
> > Initial potential from superposition of free atoms
> > prun: /home/564/axd564/bin/pw.x (host sc64 process 0 pid 600317)
> > killed by signal 6
> > 2. There are some other error information:
> > forrtl: error (73): floating divide by zero
> > forrtl: error (73): floating divide by zero
> > 0: __FINI_00_remove_gp_range [0x3ff81a21488]
> > 1: __FINI_00_remove_gp_range [0x3ff81a2a200]
> > 2: __FINI_00_remove_gp_range [0x3ff800d9c30]
> > 0: __FINI_00_remove_gp_range [0x3ff81a21488]
> > 1: __FINI_00_remove_gp_range [0x3ff81a2a200]
> > 2: __FINI_00_remove_gp_range [0x3ff800d9c30]
> > 3: potinit_ 3: potinit_ [potinit.f90: 162, 0x12011b328]
> > [potinit.f90: 162, 0x12011b328]
> > 4: init_run_ 4: init_run_ [init_run.f90: 38, 0x1200c5028]
> > 5: pwscf_ [init_run.f90: 38, 0x1200c5028]
> > 5: pwscf_ [pwscf.f90: 88, 0x12002fae4]
> > 6: main [pwscf.f90: 88, 0x12002fae4]
> > 6: main [for_main.c: 203, 0x12022707c]
> > 7: __start [0x12002f728]
> > [for_main.c: 203, 0x12022707c]
> > 7: __start [0x12002f728]
> > prun: no core file for job 565813 in /local/core/rms/565813
> > Could anybody please tell me what is wrong with it? Many thanks!
> > Regards,
> > Adrain
> >
> >
> > ------------------------------------------------------------------------
> > *Do You Yahoo!?*
> > 150??MP3???????????? <http://music.yisou.com>
> > ??????????????????? <http://image.yisou.com>
> > 1G??1000???????????
> > <http://cn.rd.yahoo.com/mail_cn/tag/1g/*http://cn.mail.yahoo.com/event/mail_1g/>
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


From giannozz at nest.sns.it  Thu Aug 19 19:03:03 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 19 Aug 2004 19:03:03 +0200
Subject: [Pw_forum] Running problem on HP-COMPAQ-APHA machine!
In-Reply-To: <Pine.GSO.4.58.0408191105570.14258@mezcal.super.unam.mx>
References: <20040819062220.24419.qmail@web15805.mail.cnb.yahoo.com> <41245A6C.6030008@sissa.it> <Pine.GSO.4.58.0408191105570.14258@mezcal.super.unam.mx>
Message-ID: <200408191903.03208.giannozz@nest.sns.it>

On Thursday 19 August 2004 18:10, Jose Luis Gordillo Ruiz wrote:

>   You can add the flag -fpe1 to the compile line. This will allow the
>   process to continue even if there is a /0 ... then you can check if
>   your results are ok.

this may work well for underflows, maybe overflows as well, but it is 
very unlikely that a division by zero can be just ignored

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 aaron at nemo.physics.ncsu.edu  Tue Aug 24 19:32:52 2004
From: aaron at nemo.physics.ncsu.edu (aaron at nemo.physics.ncsu.edu)
Date: Tue, 24 Aug 2004 13:32:52 -0400 (EDT)
Subject: [Pw_forum] BLYP and nspin=2
In-Reply-To: <200408181708.53617.giannozz@nest.sns.it>
Message-ID: <Pine.LNX.4.44.0408241321150.9933-100000@nemo.physics.ncsu.edu>

Hi,

Using pw.x.
I would like to perform spin-polarized calculations using uspp's of the 
BLYP flavor, I used both vdb formatted and UPF input.  The problem is an 
error as such:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >      from lsda_functional : error #         3
>> >      not implemented
>> >
>> > 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

The controls for BLYP are: iexch=1, icorr=3,
igcx=1, igcc=3 I believe.

Inside lsda_functionals.f90 I sort of blindly pointed module 
xc_spin to call glyp when icorr.eq.3.  This gave spurious results, and 
failed to converge. I set the magnetization to a number < 1.  Everything 
works fine when nspin=1.

What am I missing?

Thanks in advance,

Aaron




From giannozz at nest.sns.it  Tue Aug 24 22:05:22 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 24 Aug 2004 22:05:22 +0200
Subject: [Pw_forum] BLYP and nspin=2
In-Reply-To: <Pine.LNX.4.44.0408241321150.9933-100000@nemo.physics.ncsu.edu>
References: <Pine.LNX.4.44.0408241321150.9933-100000@nemo.physics.ncsu.edu>
Message-ID: <200408242205.22943.giannozz@nest.sns.it>

Hi
 
> Using pw.x.
> I would like to perform spin-polarized calculations using uspp's of the 
> BLYP flavor, I used both vdb formatted and UPF input.  The problem is
> an error as such:
>      from lsda_functional : error #         3
>      not implemented
> [...] What am I missing?

you are missing the implementation of spin-polarized BLYP in PWscf,
because I am afraid that there is none. PWscf, CP, FPMD still use different
routines to calculate the exchange-correlation potential, covering slightly
different cases, depending on who did what and why. If I remember correctly,
CP does implement spin-polarized BLYP. Of course, it is feasible - but
definitely not straightforward - to port it to PWscf, or even better, to write
a unified exchange-correlation module (this requires some work, though). 
How important is for you to have spin-polarized BLYP?

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 wugaxp at gmail.com  Wed Aug 25 12:22:12 2004
From: wugaxp at gmail.com (WU Gang)
Date: Wed, 25 Aug 2004 18:22:12 +0800
Subject: [Pw_forum] rotational ASR in nanotube
Message-ID: <a481af2104082503223738bd12@mail.gmail.com>

Hello All.

Recently I calculated the phonon-dispersion curves for nanotubes, but
I found that at Gamma point, there is always some imaginary phonon
frequencies, even when I applied translational acoustic summing rule
(ASR) on the final force constant matrix. After look up some
reference, a so-called rotational ASR seems to be important in reduce
these unstable frequencies. But What does this rule mean in nanotube?
And how can I apply this rule to the result force constant matrix?

Thank you very much!

Gang WU


From baroni at sissa.it  Wed Aug 25 12:44:55 2004
From: baroni at sissa.it (Stefano Baroni)
Date: Wed, 25 Aug 2004 12:44:55 +0200
Subject: [Pw_forum] rotational ASR in nanotube
In-Reply-To: <a481af2104082503223738bd12@mail.gmail.com>
References: <a481af2104082503223738bd12@mail.gmail.com>
Message-ID: <CD577CC3-F683-11D8-8D5F-000A95CDDD16@sissa.it>

On Aug 25, 2004, at 12:22 PM, WU Gang wrote:

> Hello All.
>
> Recently I calculated the phonon-dispersion curves for nanotubes, but
> I found that at Gamma point, there is always some imaginary phonon
> frequencies, even when I applied translational acoustic summing rule
> (ASR) on the final force constant matrix. After look up some
> reference, a so-called rotational ASR seems to be important in reduce
> these unstable frequencies.

Nice problem of physics!

>  But What does this rule mean in nanotube?

It simply means that you cannot pay any energy to twisting a tube 
around its axis.
In free space, this is trivially rotational invariance. With periodic 
boundary conditions,
of course, such a twist would correspond to a non-trivial periodic mode 
which has got
zero frequencies. The same, by the way would hold or any molecule.

> And how can I apply this rule to the result force constant matrix?

Once you understand what physically this "rotational ASR" means,
it should not be difficult to figure out how to impose it onto the 
dynamical matrix that
you calculate. We would leave this to you as an exercice (Hint: figure 
out which atomic
displavement pattern would correspond to a rigid twist of the tube and 
see how the ASR is
imposed in the translational case).

> Thank you very much!

You are most welcome!

Stefano Baroni

---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 
(fax)

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



From gjohnson at srrc.ars.usda.gov  Wed Aug 25 18:06:07 2004
From: gjohnson at srrc.ars.usda.gov (Glenn Johnson)
Date: Wed, 25 Aug 2004 11:06:07 -0500
Subject: [Pw_forum] errors when running examples
Message-ID: <1093449967.21403.3.camel@node1.cluster.srrc.usda.gov>

I have just started playing around with PW-SCF.  I compiled it with the
ACML libraries for BLAS and LAPACK, as well as Atlas.  I am seeing
several of the example calculations fail with the following error using
ACML:

---------
** ACML error: on entry to ZHEGVX parameter number 20 had an illegal
value
---------

Is anyone else using ACML?  I tried the Atlas libraries but was getting
example calculation failures with that as well, although not the same
ones as with ACML.  I get something like the following when using Atlas:


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cdiaghg : error #        92
     info =/= 0

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
p0_4680:  p4_error: : 92


Thanks.

-- 
Glenn Johnson <gjohnson at srrc.usda.gov>
USDA, ARS, SRRC



From cjtan at OptimaNumerics.com  Wed Aug 25 18:11:13 2004
From: cjtan at OptimaNumerics.com (C J Kenneth Tan -- OptimaNumerics)
Date: Wed, 25 Aug 2004 16:11:13 +0000 (UTC)
Subject: [Pw_forum] errors when running examples
In-Reply-To: <1093449967.21403.3.camel@node1.cluster.srrc.usda.gov>
References: <1093449967.21403.3.camel@node1.cluster.srrc.usda.gov>
Message-ID: <Pine.LNX.4.61.0408251608390.6578@krylov.OptimaNumerics.com>

Glenn,

Not a direct answer to your question, but it's important to remember
that:

  ATLAS != LAPACK.  
  ATLAS == (BLAS + LU code + full storage Cholesky code)


Kenneth Tan
-----------------------------------------------------------------------
C. J. Kenneth Tan, Ph.D.
OptimaNumerics Ltd.
E-mail: cjtan at OptimaNumerics.com      Telephone: +44 798 941 7838    
Web: http://www.OptimaNumerics.com    Facsimile: +44 289 066 3015 
-----------------------------------------------------------------------


On 2004-08-25 11:06 -0500 Glenn Johnson (gjohnson at srrc.ars.usda.gov) wrote:

> Date: Wed, 25 Aug 2004 11:06:07 -0500
> From: Glenn Johnson <gjohnson at srrc.ars.usda.gov>
> Reply-To: pw_forum at pwscf.org
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] errors when running examples
> 
> I have just started playing around with PW-SCF.  I compiled it with the
> ACML libraries for BLAS and LAPACK, as well as Atlas.  I am seeing
> several of the example calculations fail with the following error using
> ACML:
> 
> ---------
> ** ACML error: on entry to ZHEGVX parameter number 20 had an illegal
> value
> ---------
> 
> Is anyone else using ACML?  I tried the Atlas libraries but was getting
> example calculation failures with that as well, although not the same
> ones as with ACML.  I get something like the following when using Atlas:
> 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from cdiaghg : error #        92
>      info =/= 0
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> p0_4680:  p4_error: : 92
> 
> 
> Thanks.
> 
> -- 
> Glenn Johnson <gjohnson at srrc.usda.gov>
> USDA, ARS, SRRC
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 


From proffess at yandex.ru  Wed Aug 25 18:34:32 2004
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Wed, 25 Aug 2004 20:34:32 +0400 (MSD)
Subject: [Pw_forum] errors when running examples
In-Reply-To: <1093449967.21403.3.camel@node1.cluster.srrc.usda.gov>
References: <1093449967.21403.3.camel@node1.cluster.srrc.usda.gov>
Message-ID: <412CBF98.000003.16320@tide.yandex.ru>

Dear Glenn,

 Aso Kenn said, Atlas library does not contain full lapack library. But I would like present my small expirience using atlas/acml/mkl/goto library on Athlon machine.

I performed a small test of example3. I got that faster pw code is code linked with atlas and acml library (gnu32_nosse2). It is well explained at the manual. But I found a more faster case with goto blas library (for athlon I used p3 code) and acml library. For this small example (it tooks from 2 to 3 minutes on my machine) the code finished faster (around 11 seconds). So, acml library works.

Good luck,
 Best wishes,
   Sergey


From giannozz at nest.sns.it  Wed Aug 25 18:47:02 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 25 Aug 2004 18:47:02 +0200
Subject: [Pw_forum] errors when running examples
In-Reply-To: <1093449967.21403.3.camel@node1.cluster.srrc.usda.gov>
References: <1093449967.21403.3.camel@node1.cluster.srrc.usda.gov>
Message-ID: <200408251847.02448.giannozz@nest.sns.it>

On Wednesday 25 August 2004 18:06, Glenn Johnson wrote:

> ** ACML error: on entry to ZHEGVX parameter number 20 had
> an illegal value

ZHEGVX is used in PW/cdiaghg.f90 to diagonalize a matrix in the
subspace of trial eigenvectors. Parameter number 20, "lwork", is
an optimal length of some auxiliary storage and is calculated in
PW/cdiaghg.f90 by calling LAPACK routine ILAENV. Print lwork
and see what happens.

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 gjohnson at srrc.ars.usda.gov  Wed Aug 25 19:45:24 2004
From: gjohnson at srrc.ars.usda.gov (Glenn Johnson)
Date: Wed, 25 Aug 2004 12:45:24 -0500
Subject: [Pw_forum] errors when running examples
Message-ID: <s12c8a07.081@srrc.ars.usda.gov>

>>> giannozz at nest.sns.it 08/25/04 11:47AM >>>

>On Wednesday 25 August 2004 18:06, Glenn Johnson wrote:
>
>> ** ACML error: on entry to ZHEGVX parameter number 20 had
>> an illegal value
>
>ZHEGVX is used in PW/cdiaghg.f90 to diagonalize a matrix in the
>subspace of trial eigenvectors. Parameter number 20, "lwork", is
>an optimal length of some auxiliary storage and is calculated in
>PW/cdiaghg.f90 by calling LAPACK routine ILAENV. Print lwork
>and see what happens.
>
>Paolo

Forgive me for being a total idiot but how do I print lwork?

--
Glenn Johnson



From giannozz at nest.sns.it  Wed Aug 25 20:50:09 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 25 Aug 2004 20:50:09 +0200
Subject: [Pw_forum] errors when running examples
In-Reply-To: <s12c8a07.081@srrc.ars.usda.gov>
References: <s12c8a07.081@srrc.ars.usda.gov>
Message-ID: <200408252050.09042.giannozz@nest.sns.it>

On Wednesday 25 August 2004 19:45, Glenn Johnson wrote:

> Forgive me for being a total idiot but how do I print lwork?

print *, 'lwork = ', lwork

or whatever you like, just before the call to zhegvx.
It will fill your output with rubbish, but it will show the "illegal"
value of lwork that makes zhegvx stop. Then you may go on 
trying to locate where this value come from. 

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 gjohnson at srrc.ars.usda.gov  Wed Aug 25 21:17:56 2004
From: gjohnson at srrc.ars.usda.gov (Glenn Johnson)
Date: Wed, 25 Aug 2004 14:17:56 -0500
Subject: [Pw_forum] errors when running examples
Message-ID: <s12c9f99.046@srrc.ars.usda.gov>

>>> giannozz at nest.sns.it 08/25/04 01:50PM >>>

>On Wednesday 25 August 2004 19:45, Glenn Johnson wrote:
>
>> Forgive me for being a total idiot but how do I print lwork?
>
>print *, 'lwork = ', lwork
>
>or whatever you like, just before the call to zhegvx.

Ah, of course.  For some reason, I thought you meant print it via some directive in the input file.

Thanks.

--
Glenn Johnson



From gjohnson at srrc.ars.usda.gov  Thu Aug 26 00:23:27 2004
From: gjohnson at srrc.ars.usda.gov (Glenn Johnson)
Date: Wed, 25 Aug 2004 17:23:27 -0500
Subject: [Pw_forum] errors when running examples
Message-ID: <s12ccb2a.077@srrc.ars.usda.gov>

>>> giannozz at nest.sns.it 08/25/04 01:50PM >>>

>On Wednesday 25 August 2004 19:45, Glenn Johnson wrote:
>
>> Forgive me for being a total idiot but how do I print lwork?
>
>print *, 'lwork = ', lwork
>
>or whatever you like, just before the call to zhegvx.
>It will fill your output with rubbish, but it will show the "illegal"
>value of lwork that makes zhegvx stop. Then you may go on 
>trying to locate where this value come from. 
>
>Paolo

Okay, attached is an output file of si.md2 from example4. The end shows the values of lwork.


--
Glenn Johnson

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From wahab at mail.ouargla-univ.dz  Thu Aug 26 12:27:28 2004
From: wahab at mail.ouargla-univ.dz (ouahab)
Date: Thu, 26 Aug 2004 11:27:28 +0100
Subject: [Pw_forum] pwscf executables for parallel execution (using lamboot)??
Message-ID: <412DBB10.6030103@mail.ouargla-univ.dz>

Hello every body...
Can I find pwscf (version 2.0 if possible) executables with lamboot 
parallel mode; at list pw.x and memory.x. In fact I hav'nt any fortran 
90 compiler, and i tried to compile it in a remot machine on which 
intel-fortran  is  installed but not lam libraries. I don't have 
permission to install it also.
thanks in advance.
Abdelouahab A.
Universit? de Ouargla
Algeria



From pw_forum at pwscf.org  Sun Aug 22 01:11:59 2004
From: pw_forum at pwscf.org (Nexos Municipales)
Date: Sat, 21 Aug 2004 23:11:59 +0000
Subject: [Pw_forum] =?iso-8859-1?B?TmV4b3MgTXVuaWNpcGFsZXMgOiBUb2RhIGxhIEluZm9ybWFjafNuIEp1?=
 =?iso-8859-1?B?cu1kaWNhIHBhcmEgbGEgR2VzdGnzbiBMb2NhbCB5IFJlZ2lvbmE=?=
Message-ID: <E1Byiaz-0001dQ-59@noon.pghoster.com>

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From edgar at ccmc.unam.mx  Wed Aug 25 17:27:12 2004
From: edgar at ccmc.unam.mx (EDGAR MARTINEZ)
Date: Wed, 25 Aug 2004 08:27:12 -0700
Subject: [Pw_forum] request
Message-ID: <000f01c48ab8$06ddc7f0$c905f884@pcNoboruXP>

I have been looking for a pseudopotential for Ge with the Exchange - Correlation Energy of Perdew_Burke-Ernzerhof or anyone with GGA Approximation but I only found  one of Perdew-Zunger (LDA) exch-corr in your links. Do you have a pseudopotential for Ge with these specifications?
 
It is important for my calculations.
Thank you by your attention, I would thank you your help.
I will expect you answer.

 
Best regards,
 
Edgar Mart?nez Guerra.
 
Nanostructure Department
Centro de Ciencias de la Materia Condensada de la UNAM
edgar at ccmc.unam.mx
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From pzc at sjtu.edu.cn  Sun Aug 22 08:48:41 2004
From: pzc at sjtu.edu.cn (pzc at sjtu.edu.cn)
Date: Sun, 22 Aug 2004 14:48:41 +0800 (BEIST)
Subject: [Pw_forum] A question about PWscf
Message-ID: <20040822064841.1618A1103F9D@sjtu.edu.cn>

Hello,
   I am a graduate student in Shanghai Jiaotong University. We are taking ab inito calculations now. And we need some information about your PWscf. In this software, how to constrain a relaxation to relax only in x,y direction and fix z direction unchanged? What parameters should be used in the input file?  
   Hope your respond, many thanks!               
                                      Panzic 22 Aug 2004 

From g0203654 at nus.edu.sg  Thu Aug 26 18:41:53 2004
From: g0203654 at nus.edu.sg (Wu Rongqin)
Date: Fri, 27 Aug 2004 00:41:53 +0800
Subject: [Pw_forum] request
Message-ID: <B36E18B35D8D2644A9D8CB25A72384F911A8D8@MBOX23.stu.nus.edu.sg>

I can generate one for you, but tell me the system of you calculation first so that I can arrange the electron configuration close to the system.
 
-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf Of EDGAR MARTINEZ
Sent: 2004?8?25? 23:27
To: pw_forum at pwscf.org
Subject: [Pw_forum] request
 
I have been looking for a pseudopotential for Ge with the Exchange - Correlation Energy of Perdew_Burke-Ernzerhof or anyone with GGA Approximation but I only found  one of Perdew-Zunger (LDA) exch-corr in your links. Do you have a pseudopotential for Ge with these specifications?
 
It is important for my calculations.
Thank you by your attention, I would thank you your help.
I will expect you answer.

 
Best regards,
 
Edgar Mart?anez Guerra.
 
Nanostructure Department
Centro de Ciencias de la Materia Condensada de la UNAM
edgar at ccmc.unam.mx
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From konstantin_kudin at yahoo.com  Thu Aug 26 20:58:01 2004
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Thu, 26 Aug 2004 11:58:01 -0700 (PDT)
Subject: [Pw_forum] errors when running examples
In-Reply-To: <412CBF98.000003.16320@tide.yandex.ru>
Message-ID: <20040826185801.86003.qmail@web52009.mail.yahoo.com>

--- Sergei Lisenkov <proffess at yandex.ru> wrote:

>  Aso Kenn said, Atlas library does not contain full lapack library.
> But I would like present my small expirience using
> atlas/acml/mkl/goto library on Athlon machine.
> 
> I performed a small test of example3. I got that faster pw code is
> code linked with atlas and acml library (gnu32_nosse2).

 Certain versions of the ACML library crash PWSCF, such as for example
GCC version with SSE2. Tracking down such crashes is hopeless. I
resorted to using the version {_nosse2}. This one appears to be stable.
On a side note, ACML is not fast compared to Atlas, so it makes sense
only to use it for the routines missing in Atlas.

 For those who want to use atlas+ACML, below is the sequence of the
libraries that works well:

-lfftw 
/home/software/32bit/atlas/libf77blas.a
/home/software/32bit/atlas/liblapack.a
/home/software/32bit/atlas/libcblas.a
/home/software/32bit/atlas/libatlas.a
/home/software/32bit/acml/gnu32_nosse2/lib/libacml.a
/usr/lib/libg2c.so.0

(substitute paths for the correct ones on your machine)

 Kostya

--- Sergei Lisenkov <proffess at yandex.ru> wrote:

> Dear Glenn,
> 
>  Aso Kenn said, Atlas library does not contain full lapack library.
> But I would like present my small expirience using
> atlas/acml/mkl/goto library on Athlon machine.
> 
> I performed a small test of example3. I got that faster pw code is
> code linked with atlas and acml library (gnu32_nosse2). It is well
> explained at the manual. But I found a more faster case with goto
> blas library (for athlon I used p3 code) and acml library. For this
> small example (it tooks from 2 to 3 minutes on my machine) the code
> finished faster (around 11 seconds). So, acml library works.
> 
> Good luck,
>  Best wishes,
>    Sergey
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



		
_______________________________
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Win 1 of 4,000 free domain names from Yahoo! Enter now.
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From wugaxp at gmail.com  Fri Aug 27 13:36:25 2004
From: wugaxp at gmail.com (WU Gang)
Date: Fri, 27 Aug 2004 19:36:25 +0800
Subject: [Pw_forum] rotational ASR in nanotube
In-Reply-To: <CD577CC3-F683-11D8-8D5F-000A95CDDD16@sissa.it>
References: <a481af2104082503223738bd12@mail.gmail.com> <CD577CC3-F683-11D8-8D5F-000A95CDDD16@sissa.it>
Message-ID: <a481af21040827043666fd7b71@mail.gmail.com>

Dear Mr. Baroni,

Many thanks for your reply. With your kindly help, I have gotten the
criterion of rotational ASR and a formula which can check whether my
force constant matrix obeys this criterion. But how can I fix the
original force constant matrix to make it obey the rotational ASR? Do
I need to add a Lagrange constraint? But I have no idea how to add
this. Would you please give me some advice? Thank you very much!

Gang Wu

On Wed, 25 Aug 2004 12:44:55 +0200, Stefano Baroni <baroni at sissa.it> wrote:
> On Aug 25, 2004, at 12:22 PM, WU Gang wrote:
> 
> > Hello All.
> >
> > Recently I calculated the phonon-dispersion curves for nanotubes, but
> > I found that at Gamma point, there is always some imaginary phonon
> > frequencies, even when I applied translational acoustic summing rule
> > (ASR) on the final force constant matrix. After look up some
> > reference, a so-called rotational ASR seems to be important in reduce
> > these unstable frequencies.
> 
> Nice problem of physics!
> 
> >  But What does this rule mean in nanotube?
> 
> It simply means that you cannot pay any energy to twisting a tube
> around its axis.
> In free space, this is trivially rotational invariance. With periodic
> boundary conditions,
> of course, such a twist would correspond to a non-trivial periodic mode
> which has got
> zero frequencies. The same, by the way would hold or any molecule.
> 
> > And how can I apply this rule to the result force constant matrix?
> 
> Once you understand what physically this "rotational ASR" means,
> it should not be difficult to figure out how to impose it onto the
> dynamical matrix that
> you calculate. We would leave this to you as an exercice (Hint: figure
> out which atomic
> displavement pattern would correspond to a rigid twist of the tube and
> see how the ASR is
> imposed in the translational case).
> 
> > Thank you very much!
> 
> You are most welcome!
> 
> Stefano Baroni
> 
> ---
> Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
> via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528
> (fax)
> 
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


From baroni at sissa.it  Fri Aug 27 18:07:05 2004
From: baroni at sissa.it (Stefano Baroni)
Date: Fri, 27 Aug 2004 18:07:05 +0200
Subject: [Pw_forum] rotational ASR in nanotube
In-Reply-To: <a481af21040827043666fd7b71@mail.gmail.com>
References: <a481af2104082503223738bd12@mail.gmail.com> <CD577CC3-F683-11D8-8D5F-000A95CDDD16@sissa.it> <a481af21040827043666fd7b71@mail.gmail.com>
Message-ID: <2418EFB4-F843-11D8-8235-000A95CDDD16@sissa.it>

Dear Gang Wu:

I am not sure that what I am going to suggest is the simplest thing you 
can do, but it will work (I think).
You have a matrix (the dynamical matrix) which you know should have a 
zero eigenvalue and you also
know the eigenvector (because of you previous analysis). The matrix 
that is actually produced by the code
satisfies these criteria only approximately.

What is the most general expression of a (simmetric) matrix, say A,  
having a_0 as an eigenvalue and |u0> as an eigenvector?

Answer:

A = a_0 |u0><u0| + (1-|uo><u0|)  ANYTHING  (1-|u0><u0|)

where ANYTHING is any symmetric matrix.

Can you see now how to choose , a_0, |u_0>, and ANYTHING in such a way 
as to make A as close as possible to your calculated dynamical matrix? 
This, I think would be the answer to your problem.

Take a thought at this and revert to us with the solution!

Good luck,
SB

On Aug 27, 2004, at 1:36 PM, WU Gang wrote:

> Dear Mr. Baroni,
>
> Many thanks for your reply. With your kindly help, I have gotten the
> criterion of rotational ASR and a formula which can check whether my
> force constant matrix obeys this criterion. But how can I fix the
> original force constant matrix to make it obey the rotational ASR? Do
> I need to add a Lagrange constraint? But I have no idea how to add
> this. Would you please give me some advice? Thank you very much!
>
> Gang Wu
>
> On Wed, 25 Aug 2004 12:44:55 +0200, Stefano Baroni <baroni at sissa.it> 
> wrote:
>> On Aug 25, 2004, at 12:22 PM, WU Gang wrote:
>>
>>> Hello All.
>>>
>>> Recently I calculated the phonon-dispersion curves for nanotubes, but
>>> I found that at Gamma point, there is always some imaginary phonon
>>> frequencies, even when I applied translational acoustic summing rule
>>> (ASR) on the final force constant matrix. After look up some
>>> reference, a so-called rotational ASR seems to be important in reduce
>>> these unstable frequencies.
>>
>> Nice problem of physics!
>>
>>>  But What does this rule mean in nanotube?
>>
>> It simply means that you cannot pay any energy to twisting a tube
>> around its axis.
>> In free space, this is trivially rotational invariance. With periodic
>> boundary conditions,
>> of course, such a twist would correspond to a non-trivial periodic 
>> mode
>> which has got
>> zero frequencies. The same, by the way would hold or any molecule.
>>
>>> And how can I apply this rule to the result force constant matrix?
>>
>> Once you understand what physically this "rotational ASR" means,
>> it should not be difficult to figure out how to impose it onto the
>> dynamical matrix that
>> you calculate. We would leave this to you as an exercice (Hint: figure
>> out which atomic
>> displavement pattern would correspond to a rigid twist of the tube and
>> see how the ASR is
>> imposed in the translational case).
>>
>>> Thank you very much!
>>
>> You are most welcome!
>>
>> Stefano Baroni
>>
>> ---
>> Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
>> via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528
>> (fax)
>>
>> Please, if possible, don't  send me MS Word or PowerPoint attachments
>> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 
(fax)

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



From wahab at mail.ouargla-univ.dz  Sat Aug 28 11:32:56 2004
From: wahab at mail.ouargla-univ.dz (ouahab)
Date: Sat, 28 Aug 2004 10:32:56 +0100
Subject: [Pw_forum] pwscf executables
Message-ID: <41305148.5010409@mail.ouargla-univ.dz>

> Hello every body...
> Can I find pwscf (version 2.0 if possible) executables with lamboot 
> parallel mode; at list pw.x  compiled   and memory.x (for Intel P4 
> prpocessors). In fact I hav'nt any fortran 90 compiler, and i tried to 
> compile it in a remot machine on which intel-fortran  is  installed 
> but not lam libraries. I don't have permission to install it also.
> thanks in advance.
> Abdelouahab A.
> Universit? de Ouargla
> Algeria
>


ouahab wrote:



From mpayami at aeoi.org.ir  Sat Aug 28 15:35:48 2004
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Sat, 28 Aug 2004 18:05:48 +0430
Subject: [Pw_forum] problem in compiling with mpi
Message-ID: <014a01c48d03$eec7db30$1b6710ac@aeoi.org.ir>

Dear PWSCF Users,

Kindly, I am trying to find out how to compile PWSCF for parallel execution. 
My system is RedHat10+ifort8+mkl70. The MPI package is already installed so that the "lamboot" command works well.
However, running the "./configure" script does not find suitable conditions for parallel processing.
I added "-lmpi" in LIBS and did other changes in  "make.sys":
-------------------
# make.sys.  Generated from make.sys.in by configure.
CC             = icc
CCFLAGS        = -O3 $(DFLAGS) $(IFLAGS)
# See include/machine.h.README for a list of precompilation options
# (possible arguments to -D or -U) and their meaning
DFLAGS         = -D__LINUX -D__INTEL -DHAS_ZHEGVX -D__FFTW
IFLAGS         = -I. -I../include -I../Modules -I../PW -I../PH -I/usr/local/include
CPP            = icc -E
CPPFLAGS       =  $(DFLAGS) $(IFLAGS)
F77            = ifort
F90            = ifort
FFLAGS         = -Vaxlib -O2 -tpp7 -assume byterecl $(IFLAGS)
F77FLAGS       = $(FFLAGS)
F90FLAGS       = $(FFLAGS) -nomodule -fpp $(DFLAGS)
F77FLAGS_NOOPT = -O0
LD             = ifort
LDFLAGS        = -Vaxlib $(LIBOBJS) $(LIBS)
LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
# LIBS must contain the location of all needed external libraries
LIBS           =  -lmpi -lfftw -L/opt/intel/mkl70/lib/32 -lmkl_lapack -lmkl_ia32 -lguide 
# MYLIB can be one of the following (depending on LIBS):
# blas       : compile the local copy of blas routines
# lapack     : compile the local copy of lapack routines
# blas_and_lapack : all of the above - use this for a quick test
#              or if you don't have an optimized blas/lapack library
# lapack_ibm : compile only lapack routines not present in IBM ESSL
#              use this together with IBM ESSL
# lapack_t3e : compile only lapack routines not present in T3E scilib
#              use this together with T3E scilib
# lapack_mkl : compile only lapack routines not present in Intel MKL
#              use this together with Intel MKL
MYLIB          = lapack_mkl
AR             = ar
ARFLAGS        = ruv
--------------------------------------------

The compilation is done without any errors. I have also changed the "environment" file in the examples subdirectory:
PARA_PREFIX=mpirun -np 10
PARA_POSTFIX=-npool 5.

When I try to run example1,  it complains for the added parameter "-np" and the system hangs up.
I would highly appreciate any comments to refine my procedure.
With best regards,
Mahmoud Payami
  
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From adrainzhou at yahoo.com.cn  Sun Aug 29 12:02:32 2004
From: adrainzhou at yahoo.com.cn (=?gb2312?q?Adrain=20Zhou?=)
Date: Sun, 29 Aug 2004 18:02:32 +0800 (CST)
Subject: [Pw_forum] NEB calculation!
Message-ID: <20040829100232.51601.qmail@web15809.mail.cnb.yahoo.com>

Dear all,
 
I am runing neb calculation.  Although I have set 
"startingpot='file', startingwfc='file', "  in the input file.
During the scf calculation of each image, NEB image configuration can be restarted. But it can't restart the potential and wavfunction files.   
Cannot read wfc file: not found
Cannot read pot/rho file: not found

I guess the code restart the pot and wav files from outdir.  But the wavfunction and pot file are located in the directory for each image.  Am I right? Has anyone met such a problem? How to solve it? Any suggestion and comments are highly appreciated.
 
Regards,
Adrain
 



---------------------------------
Do You Yahoo!?
150??MP3????????????
???????????????????
1G??1000???????????
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From adrainzhou at yahoo.com.cn  Sun Aug 29 12:04:40 2004
From: adrainzhou at yahoo.com.cn (=?gb2312?q?Adrain=20Zhou?=)
Date: Sun, 29 Aug 2004 18:04:40 +0800 (CST)
Subject: [Pw_forum] Restart problem in NEB calculation
Message-ID: <20040829100440.51949.qmail@web15809.mail.cnb.yahoo.com>

Dear all,
 
I am runing neb calculation.  Although I have set 
"startingpot='file', startingwfc='file', "  in the input file.
During the scf calculation of each image, NEB image configuration can be restarted. But it can't restart the potential and wavfunction files.   
Cannot read wfc file: not found
Cannot read pot/rho file: not found

I guess the code restart the pot and wav files from outdir.  But the wavfunction and pot file are located in the directory for each image.  Am I right? Has anyone met such a problem? How to solve it? Any suggestion and comments are highly appreciated.
 
Regards,
Adrain




---------------------------------
Do You Yahoo!?
150??MP3????????????
???????????????????
1G??1000???????????
-------------- next part --------------
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From adrainzhou at yahoo.com.cn  Sun Aug 29 12:07:18 2004
From: adrainzhou at yahoo.com.cn (=?gb2312?q?Adrain=20Zhou?=)
Date: Sun, 29 Aug 2004 18:07:18 +0800 (CST)
Subject: [Pw_forum] Restart problem in NEB calculatiojn!
Message-ID: <20040829100718.30780.qmail@web15805.mail.cnb.yahoo.com>

Dear all,
 
I am runing neb calculation.  Although I have set 
"startingpot='file', startingwfc='file', "  in the input file.
During the scf calculation of each image, NEB image configuration can be restarted. But it can't restart the potential and wavfunction files.   
Cannot read wfc file: not found
Cannot read pot/rho file: not found
 
I guess the code restart the pot and wav files from outdir.  But the wavfunction and pot file are located in the directory for each image.  Am I right? Has anyone met such a problem? How to solve it? Any suggestion and comments are highly appreciated.
 
Regards,
Adrain




---------------------------------
Do You Yahoo!?
150??MP3????????????
???????????????????
1G??1000???????????
-------------- next part --------------
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From mpayami at aeoi.org.ir  Sun Aug 29 14:20:15 2004
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Sun, 29 Aug 2004 16:50:15 +0430
Subject: [Pw_forum] configure: error: cannot compute sizeof (int), 77
Message-ID: <001401c48dc2$8b074da0$1b6710ac@aeoi.org.ir>

Dear PWSCF Users,

I compiled PWSCF on Red_Hat-10+Ifort+MKL70 without any error message. But, when I start to run the 1st example, the system hangs and no output(?).
However, repeating the compilation on RH10+ifc70+mkl61, the comilation is ok and it runs without any problem on a single processor mode.
Now, I have configured my system for parallel processing. The "./configure" script now gives the following message containing error:
--------------------------
checking build system type... i686-pc-linux-gnu
checking for mpif90... mpif90
checking for Fortran 77 compiler default output... a.out
checking whether the Fortran 77 compiler works... yes
checking whether we are cross compiling... no
checking for suffix of executables...
checking for suffix of object files... o
checking whether we are using the GNU Fortran 77 compiler... no
checking whether mpif90 accepts -g... yes
checking version of mpif90... ifc 7.1
checking for mpif77... mpif77
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether mpif77 accepts -g... yes
checking for mpicc... mpicc
checking whether we are using the GNU C compiler... yes
checking whether mpicc accepts -g... yes
checking for mpicc option to accept ANSI C... none needed
setting FFLAGS... -Vaxlib -O2 -tpp6
setting F90FLAGS... $(FFLAGS) -nomodule
setting CFLAGS... -O3
checking how to run the C preprocessor... mpicc -E
setting CPPFLAGS...
setting LD... mpif90
setting LDFLAGS... -Vaxlib
setting AR... ar
setting ARFLAGS... ruv
checking whether Fortran files must be preprocessed... no
checking for library containing zggev... no
in /usr/local/lib: checking for library containing zggev... no
in /opt/intel/mkl/mkl61/lib/32: checking for library containing zggev... no
in /opt/intel/mkl/lib/32: checking for library containing zggev... no
in /opt/intel/mkl61/lib/32: checking for library containing zggev... -lmkl_lapack
checking for library containing fftwnd... no
in /usr/local/lib: checking for library containing fftwnd... no
in /opt/intel/mkl/mkl61/lib/32: checking for library containing fftwnd... no
in /opt/intel/mkl/lib/32: checking for library containing fftwnd... no
in /opt/intel/mkl61/lib/32: checking for library containing fftwnd... no
in /cineca/lib: checking for library containing fftwnd... no
in /cineca/prod/intel/lib: checking for library containing fftwnd... no
in /usr/local/lib: checking for library containing fftwnd... no
in /opt/intel/mkl61/lib/32: checking for library containing fftwnd... no
in /opt/intel/compiler70/ia32/lib: checking for library containing fftwnd... no
checking for library containing mpi_init... none required
setting LIBS... -L/opt/intel/mkl61/lib/32 -lmkl_lapack -lmkl_ia32 -lguide
checking for library containing mpi_init... (cached) none required
checking for library containing zggev... (cached) -lmkl_lapack
checking for library containing zhegvx... none required
checking for library containing fftwnd... (cached) no
setting DFLAGS... -D__LINUX -D__INTEL -D__MPI -D__PARA -DHAS_ZHEGVX -D__FFTW -D__USE_INTERNAL_FFTW
setting MYLIB... lapack_mkl
checking module dependencies... done
checking for int... yes
checking size of int... configure: error: cannot compute sizeof (int), 77
See `config.log' for more details.
----------------------------------------------------------------------------

Any comments is highly appreciated.

Best regards,
Mahmoud Payami


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From mpayami at aeoi.org.ir  Sun Aug 29 14:31:28 2004
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Sun, 29 Aug 2004 17:01:28 +0430
Subject: [Pw_forum] configure: error: cannot compute sizeof (int), 77
Message-ID: <007901c48dc4$1c94b270$1b6710ac@aeoi.org.ir>

Dear PWSCF users,

I found the Gerardo Ballabio recipe for this error and trying to follow the steps. However, I am not certain if it is the ultimate way. Is there any improved one?

==========
> - edit "configure.ac", remove these lines (near the end of the file):
> AC_CHECK_SIZEOF(int)
> AC_CHECK_SIZEOF(long)
> AC_CHECK_SIZEOF(float)
> AC_CHECK_SIZEOF(double)
> AC_CHECK_SIZEOF(char)
> AC_CHECK_SIZEOF(void *)
> - run autoconf: this should produce a new "configure"
> - rerun "configure".
> You need a reasonably recent version of autoconf (>= 2.53). If you have
> problems with that, I can generate a new "configure" and mail it to you.
> 
> Gerardo Ballabio
===================

Best regards,
Mahmoud Payami
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From mpayami at aeoi.org.ir  Sun Aug 29 15:14:48 2004
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Sun, 29 Aug 2004 17:44:48 +0430
Subject: [Pw_forum] parallel comilation error
References: <007901c48dc4$1c94b270$1b6710ac@aeoi.org.ir>
Message-ID: <008b01c48dca$2a144c20$1b6710ac@aeoi.org.ir>

Dear PWSCF Users,

I used the Gerardo Ballabio recipe and configured successfully. However, trying to compile I got the following messages and no binary files:

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

       CHARACTER*1 MPI_ARGVS_NULL(1,1)
                ^
Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

mpif90 -Vaxlib -O2 -tpp7 -I. -I../include -I../Modules -I../PW -I../PH  -nomodule -fpp -D__LINUX -D__INTEL -D__MPI -D__PARA -DHAS_ZHEGVX -D__FFTW -D__USE_INTERNAL_FFTW  -c mp.f90
   module MP
     module subroutine MP_EXCNG_I
       CHARACTER*1 MPI_ARGVS_NULL(1,1)
                ^
Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

       CHARACTER*1 MPI_ARGV_NULL(1)
                ^
Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95
     module subroutine FFT_SCATTER

       CHARACTER*1 MPI_ARGVS_NULL(1,1)
                ^
Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

       CHARACTER*1 MPI_ARGV_NULL(1)
                ^
Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

      CHARACTER*1, INTENT(IN) :: TRANSA, TRANSB
               ^
Comment 15 at (84:ptoolkit.f90) : This feature is obsolescent in Fortran 95
     module subroutine MATMULP

       CHARACTER*1 MPI_ARGVS_NULL(1,1)
                ^
Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

       CHARACTER*1 MPI_ARGV_NULL(1)
                ^
Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

      CHARACTER*1, INTENT(IN) :: TRANSA, TRANSB
               ^
Comment 15 at (256:ptoolkit.f90) : This feature is obsolescent in Fortran 95
     module subroutine CMATMULP

       CHARACTER*1 MPI_ARGVS_NULL(1,1)
                ^
Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

       CHARACTER*1 MPI_ARGV_NULL(1)
                ^
Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

      CHARACTER*1  :: TRANSA, TRANSB
               ^
Comment 15 at (395:ptoolkit.f90) : This feature is obsolescent in Fortran 95
     module subroutine PTREDV

       CHARACTER*1 MPI_ARGVS_NULL(1,1)
                ^
Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

       CHARACTER*1 MPI_ARGV_NULL(1)
                ^
Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95
Comment 2 : In procedure PTREDV format 100 is not used
     module subroutine PTQLIV
     module subroutine PEIGSRTV
     module function PYTHAG
     module subroutine DIAGONALIZE

       CHARACTER*1 MPI_ARGVS_NULL(1,1)
                ^
Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

       CHARACTER*1 MPI_ARGV_NULL(1)
                ^
Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95
     module subroutine PDSPEV_DRV
     module subroutine DSPEV_DRV
     module subroutine CDIAGONALIZE

       CHARACTER*1 MPI_ARGVS_NULL(1,1)
                ^
Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

       CHARACTER*1 MPI_ARGV_NULL(1)
                ^
Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95
     module subroutine PZHPTRD

       CHARACTER*1 MPI_ARGVS_NULL(1,1)
                ^
Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

       CHARACTER*1 MPI_ARGV_NULL(1)
                ^
Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

      INTRINSIC          DABS, REAL, dcmplx, AIMAG, SIGN
                                     ^
Warning 39 at (1678:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95
     module subroutine PZUPGTR

       CHARACTER*1 MPI_ARGVS_NULL(1,1)
                ^
Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

       CHARACTER*1 MPI_ARGV_NULL(1)
                ^
Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95
     module subroutine PZSTEQR
     module subroutine ZHPEV_DRV
     module subroutine PZHPEV_DRV
            auxa( ibuf + i ) = DCONJG( a( j, i + ioff ) )
                               ^
Warning 39 at (459:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95
                  ALPHA = dcmplx( ALPHR, ALPHI )
                          ^
Warning 39 at (1781:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95
                  TAUI = dcmplx( ( BETA-ALPHR ) / BETA, -ALPHI / BETA)
                         ^
Warning 39 at (1783:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95
                  ALPHA = ZLADIV( dcmplx( ONE ), ALPHA-BETA )
                                  ^
Warning 39 at (1784:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95
                  TAUI = dcmplx( ( BETA-ALPHR ) / BETA, -ALPHI / BETA)
                         ^
Warning 39 at (1797:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95
                  ALPHA = ZLADIV( dcmplx( RONE ), ALPHA-BETA )
                                  ^
Warning 39 at (1798:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95

                  ^
Warning 141 at (1749:read_cards.f90) : Character string truncated to length 5 on assignment

      real*8 a
           ^
Warning 2 at (14:iceil.f90) : Type size specifiers are an extension to standard Fortran 95

        REAL*8 :: x(ldx, m), y(ldy, n)
             ^
Warning 2 at (26:transto.f90) : Type size specifiers are an extension to standard Fortran 95

        REAL*8 :: buf(bsiz, bsiz), bswp
             ^
Warning 2 at (30:transto.f90) : Type size specifiers are an extension to standard Fortran 95
   external subroutine MYTRANSPOSEZ

        COMPLEX*16 :: x(ldx, m), y(ldy, n)
                ^
Warning 2 at (160:transto.f90) : Type size specifiers are an extension to standard Fortran 95

        COMPLEX*16 :: buf(bsiz, bsiz), bswp
                ^
Warning 2 at (164:transto.f90) : Type size specifiers are an extension to standard Fortran 95

437 Lines Compiled
mpif77 -Vaxlib -O2 -tpp7 -I. -I../include -I../Modules -I../PW -I../PH  -c ilcm.f
g77: `-V' must come at the start of the command line
make[1]: *** [ilcm.o] Error 1
make[1]: Leaving directory `/home/pwscf/.PWSCF_ROOT/flib'
make: *** [libs] Error 2
======================================

One of the problems is using "g77" insted of "ifc". I do not know how to do a clean compile.
Any suggestions is highly appreciated.

Best regards,
Mahmoud Payami

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From mpayami at aeoi.org.ir  Sun Aug 29 16:11:16 2004
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Sun, 29 Aug 2004 18:41:16 +0430
Subject: [Pw_forum] parallel comilation error
References: <007901c48dc4$1c94b270$1b6710ac@aeoi.org.ir> <008b01c48dca$2a144c20$1b6710ac@aeoi.org.ir>
Message-ID: <009501c48dd2$0d8bf0a0$1b6710ac@aeoi.org.ir>

The origin of this problem was that the "g77" command was used instead of "ifc" in the "mpif77". I changed  FC="ifc" and then used "make all". The compilation was successful without any errors.
However, trying to run example1 in parallel mode, the program complains: 
==============
./run_example: line 16: -n: command not found
./run_example: line 17: 5: command not found
================================
and then starts to run in a single processor (?).
How can I make thses two lines diappear?
Any comments is highly appreciated.

Best regards,
Mahmoud Payami

  Dear PWSCF Users,

  I used the Gerardo Ballabio recipe and configured successfully. However, trying to compile I got the following messages and no binary files:

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

         CHARACTER*1 MPI_ARGVS_NULL(1,1)
                  ^
  Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

  mpif90 -Vaxlib -O2 -tpp7 -I. -I../include -I../Modules -I../PW -I../PH  -nomodule -fpp -D__LINUX -D__INTEL -D__MPI -D__PARA -DHAS_ZHEGVX -D__FFTW -D__USE_INTERNAL_FFTW  -c mp.f90
     module MP
       module subroutine MP_EXCNG_I
         CHARACTER*1 MPI_ARGVS_NULL(1,1)
                  ^
  Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

         CHARACTER*1 MPI_ARGV_NULL(1)
                  ^
  Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95
       module subroutine FFT_SCATTER

         CHARACTER*1 MPI_ARGVS_NULL(1,1)
                  ^
  Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

         CHARACTER*1 MPI_ARGV_NULL(1)
                  ^
  Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

        CHARACTER*1, INTENT(IN) :: TRANSA, TRANSB
                 ^
  Comment 15 at (84:ptoolkit.f90) : This feature is obsolescent in Fortran 95
       module subroutine MATMULP

         CHARACTER*1 MPI_ARGVS_NULL(1,1)
                  ^
  Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

         CHARACTER*1 MPI_ARGV_NULL(1)
                  ^
  Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

        CHARACTER*1, INTENT(IN) :: TRANSA, TRANSB
                 ^
  Comment 15 at (256:ptoolkit.f90) : This feature is obsolescent in Fortran 95
       module subroutine CMATMULP

         CHARACTER*1 MPI_ARGVS_NULL(1,1)
                  ^
  Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

         CHARACTER*1 MPI_ARGV_NULL(1)
                  ^
  Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

        CHARACTER*1  :: TRANSA, TRANSB
                 ^
  Comment 15 at (395:ptoolkit.f90) : This feature is obsolescent in Fortran 95
       module subroutine PTREDV

         CHARACTER*1 MPI_ARGVS_NULL(1,1)
                  ^
  Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

         CHARACTER*1 MPI_ARGV_NULL(1)
                  ^
  Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95
  Comment 2 : In procedure PTREDV format 100 is not used
       module subroutine PTQLIV
       module subroutine PEIGSRTV
       module function PYTHAG
       module subroutine DIAGONALIZE

         CHARACTER*1 MPI_ARGVS_NULL(1,1)
                  ^
  Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

         CHARACTER*1 MPI_ARGV_NULL(1)
                  ^
  Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95
       module subroutine PDSPEV_DRV
       module subroutine DSPEV_DRV
       module subroutine CDIAGONALIZE

         CHARACTER*1 MPI_ARGVS_NULL(1,1)
                  ^
  Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

         CHARACTER*1 MPI_ARGV_NULL(1)
                  ^
  Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95
       module subroutine PZHPTRD

         CHARACTER*1 MPI_ARGVS_NULL(1,1)
                  ^
  Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

         CHARACTER*1 MPI_ARGV_NULL(1)
                  ^
  Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

        INTRINSIC          DABS, REAL, dcmplx, AIMAG, SIGN
                                       ^
  Warning 39 at (1678:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95
       module subroutine PZUPGTR

         CHARACTER*1 MPI_ARGVS_NULL(1,1)
                  ^
  Comment 15 at (15:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95

         CHARACTER*1 MPI_ARGV_NULL(1)
                  ^
  Comment 15 at (16:/opt/mpich2-0.97/src/include/mpif.h) : This feature is obsolescent in Fortran 95
       module subroutine PZSTEQR
       module subroutine ZHPEV_DRV
       module subroutine PZHPEV_DRV
              auxa( ibuf + i ) = DCONJG( a( j, i + ioff ) )
                                 ^
  Warning 39 at (459:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95
                    ALPHA = dcmplx( ALPHR, ALPHI )
                            ^
  Warning 39 at (1781:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95
                    TAUI = dcmplx( ( BETA-ALPHR ) / BETA, -ALPHI / BETA)
                           ^
  Warning 39 at (1783:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95
                    ALPHA = ZLADIV( dcmplx( ONE ), ALPHA-BETA )
                                    ^
  Warning 39 at (1784:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95
                    TAUI = dcmplx( ( BETA-ALPHR ) / BETA, -ALPHI / BETA)
                           ^
  Warning 39 at (1797:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95
                    ALPHA = ZLADIV( dcmplx( RONE ), ALPHA-BETA )
                                    ^
  Warning 39 at (1798:ptoolkit.f90) : This intrinsic function is an extension to standard Fortran 95

                    ^
  Warning 141 at (1749:read_cards.f90) : Character string truncated to length 5 on assignment

        real*8 a
             ^
  Warning 2 at (14:iceil.f90) : Type size specifiers are an extension to standard Fortran 95

          REAL*8 :: x(ldx, m), y(ldy, n)
               ^
  Warning 2 at (26:transto.f90) : Type size specifiers are an extension to standard Fortran 95

          REAL*8 :: buf(bsiz, bsiz), bswp
               ^
  Warning 2 at (30:transto.f90) : Type size specifiers are an extension to standard Fortran 95
     external subroutine MYTRANSPOSEZ

          COMPLEX*16 :: x(ldx, m), y(ldy, n)
                  ^
  Warning 2 at (160:transto.f90) : Type size specifiers are an extension to standard Fortran 95

          COMPLEX*16 :: buf(bsiz, bsiz), bswp
                  ^
  Warning 2 at (164:transto.f90) : Type size specifiers are an extension to standard Fortran 95

  437 Lines Compiled
  mpif77 -Vaxlib -O2 -tpp7 -I. -I../include -I../Modules -I../PW -I../PH  -c ilcm.f
  g77: `-V' must come at the start of the command line
  make[1]: *** [ilcm.o] Error 1
  make[1]: Leaving directory `/home/pwscf/.PWSCF_ROOT/flib'
  make: *** [libs] Error 2
  ======================================

  One of the problems is using "g77" insted of "ifc". I do not know how to do a clean compile.
  Any suggestions is highly appreciated.

  Best regards,
  Mahmoud Payami

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From adrainzhou at yahoo.com.cn  Mon Aug 30 02:55:21 2004
From: adrainzhou at yahoo.com.cn (=?gb2312?q?Adrain=20Zhou?=)
Date: Mon, 30 Aug 2004 08:55:21 +0800 (CST)
Subject: [Pw_forum] Forget all the message of mine on NEB!
Message-ID: <20040830005521.38921.qmail@web15810.mail.cnb.yahoo.com>

Dear all,
 
I made a mistake! Please forget all the messages of mine on NEB appeared above. I am sorry for that.
 
Regards,
Adrain



---------------------------------
Do You Yahoo!?
150??MP3????????????
???????????????????
1G??1000???????????
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From giannozz at nest.sns.it  Mon Aug 30 10:45:10 2004
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 30 Aug 2004 10:45:10 +0200
Subject: [Pw_forum] A question about PWscf
In-Reply-To: <20040822064841.1618A1103F9D@sjtu.edu.cn>
References: <20040822064841.1618A1103F9D@sjtu.edu.cn>
Message-ID: <200408301045.10087.giannozz@nest.sns.it>

On Sunday 22 August 2004 08:48, pzc at sjtu.edu.cn wrote:

> how to constrain a relaxation to relax only in x,y direction and fix z
> direction unchanged? 

see file INPUT_PW, in the documentation, where the card 
ATOMIC_POSITIONS is described

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 g.ballabio at cineca.it  Mon Aug 30 12:51:05 2004
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Mon, 30 Aug 2004 12:51:05 +0200 (MEST)
Subject: [Pw_forum] parallel comilation error
In-Reply-To: <009501c48dd2$0d8bf0a0$1b6710ac@aeoi.org.ir>
References: <007901c48dc4$1c94b270$1b6710ac@aeoi.org.ir>
	 <008b01c48dca$2a144c20$1b6710ac@aeoi.org.ir>
	 <009501c48dd2$0d8bf0a0$1b6710ac@aeoi.org.ir>
Message-ID: <1093863064.4307.34.camel@localhost.localdomain>

On Sun, 2004-08-29 at 16:11, Mahmoud Payami wrote:
> The origin of this problem was that the "g77" command was used instead
> of "ifc" in the "mpif77". I changed  FC="ifc" and then used "make
> all". The compilation was successful without any errors.
> However, trying to run example1 in parallel mode, the program
> complains: 
> ==============
> ./run_example: line 16: -n: command not found
> ./run_example: line 17: 5: command not found
> ================================
> and then starts to run in a single processor (?).
> How can I make thses two lines diappear?
> Any comments is highly appreciated.

Looks like you have written something like
    PARA_PREFIX=mpiexec -n 5
in your environment_variables file. This is incorrect because
PARA_PREFIX is only set to "mpiexec", then the shell interprets "-n 5"
as a command. When the value of PARA_PREFIX (or PARA_POSTFIX) isn't a
single word, you must quote it:
    PARA_PREFIX="mpiexec -n 5"

Gerardo




From konstantin_kudin at yahoo.com  Tue Aug 31 04:01:10 2004
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Mon, 30 Aug 2004 19:01:10 -0700 (PDT)
Subject: [Pw_forum] Sawlike potential - clarification
In-Reply-To: <1093863064.4307.34.camel@localhost.localdomain>
Message-ID: <20040831020110.25441.qmail@web52010.mail.yahoo.com>

 Hi all,

 "INPUT_PW" says the following on adding sawlike potential:

"emaxpos        REAL ( default = 0.5D0 )
               Position of the maximum of the sawlike potential within
the 
               unit cell ( 0 < emaxpos < 1 )

eopreg         REAL( default = 0.1D0 )
               Part of the unit cell where the sawlike potential
decreases.
               ( 0 < eopreg < 1 )

eamp           REAL ( default = 0.001 a.u. )
               Amplitude of the electric field (in a.u.) 
	       ( 1 a.u. = 51.44 10^10 V/m )"

 What does "Part of the unit cell where the sawlike potential
decreases" really mean? Is that where the sawlike potential is at its
minimum?

 Also, are there any drawbacks in using a highly asymmetric saw tooth?
For example, is it a good idea to have a narrow region where the
potential drops from highest to lowest, and then a wide region where it
increases?

 If asymmetric saw tooth is OK, then what does "eamp" set? Is it the
field in the longer part of the tooth, or in the shorter one?

 Thanks in advance!
 Kostya



		
_______________________________
Do you Yahoo!?
Win 1 of 4,000 free domain names from Yahoo! Enter now.
http://promotions.yahoo.com/goldrush


From mpayami at aeoi.org.ir  Tue Aug 31 08:53:33 2004
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Tue, 31 Aug 2004 11:23:33 +0430
Subject: [Pw_forum] parallel comilation error
Message-ID: <001301c48f27$3c806340$1b6710ac@aeoi.org.ir>

Dear Gerardo,

Thank you very much for your comment. Now it works and life is happy.

Kind regards,
Mahmoud


> Looks like you have written something like
>     PARA_PREFIX=mpiexec -n 5
> in your environment_variables file. This is incorrect because
> PARA_PREFIX is only set to "mpiexec", then the shell interprets "-n 5"
> as a command. When the value of PARA_PREFIX (or PARA_POSTFIX) isn't a
> single word, you must quote it:
>     PARA_PREFIX="mpiexec -n 5"
> 
> Gerardo
> 
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From wugaxp at gmail.com  Tue Aug 31 13:45:23 2004
From: wugaxp at gmail.com (WU Gang)
Date: Tue, 31 Aug 2004 19:45:23 +0800
Subject: [Pw_forum] rotational ASR in nanotube
In-Reply-To: <2418EFB4-F843-11D8-8235-000A95CDDD16@sissa.it>
References: <a481af2104082503223738bd12@mail.gmail.com> <CD577CC3-F683-11D8-8D5F-000A95CDDD16@sissa.it> <a481af21040827043666fd7b71@mail.gmail.com> <2418EFB4-F843-11D8-8235-000A95CDDD16@sissa.it>
Message-ID: <a481af210408310445224a4c6f@mail.gmail.com>

Dear Mr. Baroni,

Regretfully, I have not think out a good method to use your excellent
idea. I tried to use your suggestion, but I find this can only fix the
dynamical matrix at Gamma point, and the original force constant
matrix can not be fixed. And because of using |u_0> as a known
quantity, I think this method can not be seen as a common method.
But I find another method to apply the ASRs.
First, with some simple analysis, we can express four ASRs as some
equations, which can be regarded as some restrictions. Now my aim is
to add a correctional matrix to original force constant matrix, and
make this correctional matrix is small enough. So after I set a value
to define the "size" of the correctional matrix, I get a conditional
optimization question. After introducing some Lagrange multipliers, I
can simplify my question to solving a series of linear algebraic
equations.

Anyway, thanks for your suggestion.

Good luck,
Gang Wu

On Fri, 27 Aug 2004 18:07:05 +0200, Stefano Baroni <baroni at sissa.it> wrote:
> Dear Gang Wu:
> 
> I am not sure that what I am going to suggest is the simplest thing you
> can do, but it will work (I think).
> You have a matrix (the dynamical matrix) which you know should have a
> zero eigenvalue and you also
> know the eigenvector (because of you previous analysis). The matrix
> that is actually produced by the code
> satisfies these criteria only approximately.
> 
> What is the most general expression of a (simmetric) matrix, say A,
> having a_0 as an eigenvalue and |u0> as an eigenvector?
> 
> Answer:
> 
> A = a_0 |u0><u0| + (1-|uo><u0|)  ANYTHING  (1-|u0><u0|)
> 
> where ANYTHING is any symmetric matrix.
> 
> Can you see now how to choose , a_0, |u_0>, and ANYTHING in such a way
> as to make A as close as possible to your calculated dynamical matrix?
> This, I think would be the answer to your problem.
> 
> Take a thought at this and revert to us with the solution!
> 
> Good luck,
> SB
> 
> 
> 
> On Aug 27, 2004, at 1:36 PM, WU Gang wrote:
> 
> > Dear Mr. Baroni,
> >
> > Many thanks for your reply. With your kindly help, I have gotten the
> > criterion of rotational ASR and a formula which can check whether my
> > force constant matrix obeys this criterion. But how can I fix the
> > original force constant matrix to make it obey the rotational ASR? Do
> > I need to add a Lagrange constraint? But I have no idea how to add
> > this. Would you please give me some advice? Thank you very much!
> >
> > Gang Wu
> >
> > On Wed, 25 Aug 2004 12:44:55 +0200, Stefano Baroni <baroni at sissa.it>
> > wrote:
> >> On Aug 25, 2004, at 12:22 PM, WU Gang wrote:
> >>
> >>> Hello All.
> >>>
> >>> Recently I calculated the phonon-dispersion curves for nanotubes, but
> >>> I found that at Gamma point, there is always some imaginary phonon
> >>> frequencies, even when I applied translational acoustic summing rule
> >>> (ASR) on the final force constant matrix. After look up some
> >>> reference, a so-called rotational ASR seems to be important in reduce
> >>> these unstable frequencies.
> >>
> >> Nice problem of physics!
> >>
> >>>  But What does this rule mean in nanotube?
> >>
> >> It simply means that you cannot pay any energy to twisting a tube
> >> around its axis.
> >> In free space, this is trivially rotational invariance. With periodic
> >> boundary conditions,
> >> of course, such a twist would correspond to a non-trivial periodic
> >> mode
> >> which has got
> >> zero frequencies. The same, by the way would hold or any molecule.
> >>
> >>> And how can I apply this rule to the result force constant matrix?
> >>
> >> Once you understand what physically this "rotational ASR" means,
> >> it should not be difficult to figure out how to impose it onto the
> >> dynamical matrix that
> >> you calculate. We would leave this to you as an exercice (Hint: figure
> >> out which atomic
> >> displavement pattern would correspond to a rigid twist of the tube and
> >> see how the ASR is
> >> imposed in the translational case).
> >>
> >>> Thank you very much!
> >>
> >> You are most welcome!
> >>
> >> Stefano Baroni
> >>
> >> ---
> >> Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
> >> via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528
> >> (fax)
> >>
> >> Please, if possible, don't  send me MS Word or PowerPoint attachments
> >> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> ---
> Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
> via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528
> (fax)
> 
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>