[Pw_forum] Pw_forum Digest, Vol 49, Issue 53

[Paolo Giannozzi]

On Jul 20, 2011, at 18:52 , Abdulrafiu Raji wrote:

>  cannot open /home/araji/XAS_SiO2_scr.1/qtz_ar1SCF_kp2.save/ 
> charge-density.dat file

it is not there, or it is corrupted, or empty, or not in the right  
format.
Note that it is a binary file that should be written by and read by
executables compiled with the same compiler on th same machine,
as a rule

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

[Pw_forum] more k-points

[Paolo Giannozzi]

On Jul 20, 2011, at 19:12 , Wilfredo Ibarra Hern?ndez wrote:

> I'm looking for the npk variable [...] Where is this variable?

in Modules/parameters.f90

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

[Pw_forum] Pw_forum Digest, Vol 49, Issue 53

[Abdulrafiu Raji]

Thanks Paolo, you are absolutely right!...I was running the XANES script
with mpirun. However, I tried to run the script again, serially, by doing
the following:  I copied the QE version 4.2.1 to my home directory on a HPC,
and compiled Xspectra code using:'make xspectra'. The resulting
'xspectra.x' was then copied into my home directory: 'home/araji/xspectra.x'
and the job was submitted using the script below. However, the code stopped
again, just after starting with the error message (please find below). The
shell script for submitting the job) is also appended. I repeat once again
that I used the same version of the code for both the 'scf' and 'xanes'
calculations.

Thank you very much.

...
A. T. Raji
ICTP,
Trieste. Italy.
===

Program XSPECTRA v.4.2.1   starts on 20Jul2011 at 18:39:37

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please acknowledge
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org;,
 in publications or presentations arising from this work. More details
at
 http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
 bef

 %%
 from read_rho_xml : error # 1
 cannot open
/home/araji/XAS_SiO2_scr.1/qtz_ar1SCF_kp2.save/charge-density.dat file for
reading
 

===
#PBS -N SiO2.XAS_pln_kpt_2.in
### Number and which of nodes as well as number of CPUs per node:
#PBS -l nodes=1:ppn=8

### resource limits: amount of memory and CPU time ([[h:]m:]s).
### Queue name (default, ib, ...)
#PBS -q serial

#
### This job's working directory
echo "Working directory is $PBS_O_WORKDIR"
cd /home/araji/XAS_SiO2
echo Running on host `hostname`
echo Time is `date`
echo Directory is `pwd`
## Run your executable
##. /etc/profile.d/modules.sh
 module load  espresso/4.2.1/openmpi/1.4.3/gnu

###module load openmpi/1.4.3/gnu/4.4.0

/home/araji/xspectra.x < SiO2.XAS_pln_kpt_2.in  > SiO2.XAS_pln_kpt_2.out
=


calculation='scf',
restart_mode='from_scratch',
pseudo_dir = '/home/araji/pseudo/',
outdir =  '/home/araji/XAS_SiO2_scr.1/',
prefix ='qtz_ar1SCF_kp2',
verbosity = 'high',
wf_collect = .true.,


.
.
.
K_POINTS (automatic)
2   2  2 0   0  0

=
 _xspectra
calculation='xanes_dipole'
prefix='qtz_ar1SCF_kp2',
outdir='/home/araji/XAS_SiO2_scr.1/',
xonly_plot=.false.,
xniter=2000,
 xcheck_conv=50,
xepsilon(1)=1.0,
xepsilon(2)=1.0,
xepsilon(3)=0.0,
xiabs=1,
x_save_file='SiO2.XAS.pln.sav',
xread_wf=.false.,
ef_r=0.402521132,
xerror=0.001,
wf_collect=.true.,

   .

.
.
.
.
_occ
cut_desmooth=0.1,
 
3 3 3 0 0 0

>

===


> . Re: Problem with XSPECTRA: file can't open (Paolo Giannozzi)
>
> Message: 1
> Date: Tue, 19 Jul 2011 19:08:32 +0200
> From: Paolo Giannozzi 
> Subject: Re: [Pw_forum] Problem with XSPECTRA: file can't open
> To: PWSCF Forum 
> Message-ID: 
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
> Let me guess: you are running in parallel (with mpirun or
> mpiexec) an executable compiled for serial execution
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
>
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[Pw_forum] Problem with NEB.x in QE-4.3

[WANG Wei]

Dear Layla and Prof. Giannozzi,

Thank you for your reply. I think this error which is related with PGI
fortran compiler. Because this error did not occur when I using intel
fortran. I will try to  remove it.

Sincerely,
WANG
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[Pw_forum] QHA and monoclinic/orthorhombic structures

[giann...@democritos.it]

Quoting Guntram Schmidt :

> Is there a way to get the gibb energy of a monoclinic structure at room
> temperature, anyway?

there is a simple code, PH/fqha.f90, that calculates the vibrational
contribution to the free energy in the quasi-harmonic approximation,
given the phonon DOS. It is far from sophisticated but works for all
structures

Paolo




This message was sent using IMP, the Internet Messaging Program.

[Pw_forum] QHA and monoclinic/orthorhombic structures

[Guntram Schmidt]

Dear All,

when trying to understand the Examples of QHA, I saw that the script 
stops execution, when monoclinic or orthorhombic structures are tried to 
be calculated.
Is there a way to get the gibb energy of a monoclinic structure at room 
temperature, anyway? Or is this "ttrinp" not neccesary to do such 
calculations? What is it for, anyways? I couldn't find any documentation 
on it...

Thanks a lot for input on this,
Guntram

[Pw_forum] Restarting a NEB Calculation

[Giuseppe Mattioli]

Dear Vic
You should obtain a smooth restart pattern by adding both a flag in the neb.x 
input section,

BEGIN
BEGIN_PATH_INPUT

  restart_mode='restart',
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT

and a flag in the pw.x input section

BEGIN_ENGINE_INPUT
 
restart_mode='restart',
 /
END_ENGINE_INPUT

HTH

Giuseppe



On Tuesday 19 July 2011 12:33:09 Vic Bermudez wrote:
> Hello,
>
>   Can someone please tell me what is required to restart a NEB calculation
> that has timed out ?  What files from the initial run are needed for the
> restart ?  Are there any file naming conventions that must be followed ?
> What modifications (other than restart_mode='restart') are needed in the
> input file ?
>   One final question ... does it make any difference whether I restart 
> using
> the latest .path file from the previous run or manually, using the latest
> atom positions in the .crd file ?
>
>   Thanks,
>   Vic Bermudez
>
> Victor M. Bermudez
> Code 6876
> U.S. Naval Research Laboratory
> 4555 Overlook Ave., S.W.
> Washington, DC 20375-5347
>
> Phone: 202-767-6728
> FAX: 202-767-1165
> E-mail: victor.bermudez at nrl.navy.mil
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



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[Pw_forum] more k-points

[Wilfredo Ibarra Hernández]

Thanks,

I change it and now is works.


2011/7/20 Paolo Giannozzi 

>
> On Jul 20, 2011, at 19:12 , Wilfredo Ibarra Hern?ndez wrote:
>
> > I'm looking for the npk variable [...] Where is this variable?
>
> in Modules/parameters.f90
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Ibarra Hern?ndez Wilfredo
Master student in materials sciences
Cinvestav Quer?taro M?xico
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[Pw_forum] more k-points

[Wilfredo Ibarra Hernández]

Hello pwscf community

I'm calculating el-ph interaction with pwscf, and for this is necessary a
dense k-point grid

I put a 60X60X60 grid of k-points, but the code don't let me do this.

I'm looking for the npk variable for do it greater and neglect the error "to
dense k-point grid"

My question is, modifying npk, Is possible solve my problem? and if the
answer is yes,

Where is this variable?.

I know about another code which can do el-ph calculation using Wannier
functions (EPW)

but this code doesn't work with the trigonal structure, and this is the
reason which

I'm doing my calculations with pwscf.

Thanks for your help.

-- 
Ibarra Hern?ndez Wilfredo
Master student in materials sciences
Cinvestav Quer?taro M?xico
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[Pw_forum] Pressure-induced phase transition

[Eric Germaneau]

;>>  structure-searching-and-finding
>>>  >>  for unknown phases when we changing the external pressure.
>>>  >  Yes, it can but in the case of structure-searching it's very
>>>  expensive.
>>>  >  In that case you'd better generate random unit cell parameters,
>>>  random
>>>  >  positions and run vc-relax.
>>>  >  Even this can be expensive since you have to do it a lot of
>>>  times 
>>>  >  Just take a look to this papers, PRL 97 1 (2006)
>>>  >  <http://link.aps.org/doi/10.1103/PhysRevLett.97.045504>  and JPCM 23
>>>  >  053201 (2011)
>>>  >
>>>  
>>> <http://stacks.iop.org/0953-8984/23/i=5/a=053201?key=crossref.44087776832bc9a0edd0dc492a67d376>.
>>>  >  It is the main work of Professor Pickard
>>>  >
>>>  
>>> <http://www.st-andrews.ac.uk/physics/condmat/pickard/Crystals%20ex%20nihilo.html>.
>>>  >  Best.
>>>
>>>  Thanks a lot for this information ;-)
>>>
>>>  Regards
>>>  >
>>>  >>
>>>  >>  Regards
>>>  >>
>>>  >>>  Note that at first you can ignore the thermal effect and
>>>  compute the
>>>  >>>  free energy from a regular phonon calculations.
>>>  >>>  I'm also very interested in such calculations but don't have
>>>  experiences
>>>  >>>  doing this by mean of first principal calculations.
>>>
>>>
>>>
>>>  --
>>>  Hongsheng Zhao>>  <mailto:zhaohscas at yahoo.com.cn>>
>>>  School of Physics and Electrical Information Science,
>>>  Ningxia University, Yinchuan 750021, China
>>>  ___
>>>  Pw_forum mailing list
>>>  Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org>
>>>  http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>>
>>>
>>> --
>>> Amin Torabi
>>> Ph.D. Student
>>> Chemistry Department
>>> /The/ University /of/ Western Ontario
>>> London, On Canada, N6A 5B7
>>> Phone: 519-661-2111 Ext: 87871
>>> 
>>>
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>> --
>> /Be the change you wish to see in the world
>> / ? Mahatma Gandhi ?
>>
>> Dr. ?ric Germaneau<mailto:germaneau at gucas.ac.cn>
>>
>> College of Physical Sciences
>> Graduate University of Chinese Academy of Sciences
>> Yuquan Road 19A
>> Beijing 100049
>> China
>>
>> /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
>

-- 
/Be the change you wish to see in the world
/ ? Mahatma Gandhi ?

Dr. ?ric Germaneau 
<http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

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[Pw_forum] compiling upftools meet error with pgi7.0

[jinxi]

Dear all:

When I ''make upf'' with pgi 7.0, I meet error with:

''PGF90-S-0038-Symbol, sizeof, has not been explicitly declared 
(casino_pp.F90)
   0 inform,   0 warnings,   1 severes, 0 fatal for write_casino_tab
make[1]: *** [casino_pp.o] Error 2''

How can I make upf ?
If possible, how to modify the code in file ''casino_pp.F90''?

Many thanks!

[Pw_forum] Pressure-induced phase transition

[Hongsheng Zhao]

On 07/20/2011 09:24 PM, Eric Germaneau wrote:
> Well, I don't know about "common tangent" concept.

See the page 3 of this notes by Keith Refson:

http://www.castep.org/CASTEP_talks_07/refson2.pdf


> You can study structure stability looking at phonon dispersion for instance.
> An instability could mean that the structure undergoes a phase
> transition (or that it's not fully relaxed)

What's the characteristic of the phonon dispersion when phase transition 
occurs?  More hints?

> You can also compute the free energy of your system where phonons will
> give you the harmonic part (see PRL 64 045123 (2001)
> ).
> So you can look at several thing when changing the pressure, among them
> structure change, phonon, energy, free energy (not that easy).
> Why not electronic density of sates?

Again, do you have experience in using DOS for judging phase transition? 
  Any hints on the  the characteristic of it when the phase transition 
occurs?

Regards
> Good luck,
>
> ?ric.
>
> On 07/18/2011 09:46 PM, Amin Torabi wrote:
>> Thanks Eric and Hongsheng for the discussion!
>>
>> Can I also have your comments on this "common tangent" concept in
>> first order phase transitions? Is it applicable for my case?
>>
>>
>> And how can I use phonon calculations to help me find the phase
>> transition? I've heard about some "mode softening", but I am not sure
>> how it can be used in this context? Could you refer me to some article
>> explaining the theory behind this
>>
>> Thanks again
>> Amin
>>
>>
>>
>>
>>
>> On Mon, Jul 18, 2011 at 9:28 PM, Hongsheng Zhao
>> mailto:zhaohscas at yahoo.com.cn>> wrote:
>>
>> On 07/19/2011 06:49 PM, Eric Germaneau wrote:
>> >
>> >
>> > On 07/18/2011 10:45 AM, Hongsheng Zhao wrote:
>> >> On 07/19/2011 09:23 AM, Eric Germaneau wrote:
>> >>> Hey Amin,
>> >>>
>> >>> The approach you proposed is ok but you should relax the cell
>> as well.
>> >>> By keeping the cell fix the system does not feel the pressure
>> you wish
>> >>> to apply.
>> >> Not so clear about the meaning of this sentence, could you
>> please give
>> >> some more explanations? ;-(
>> > Under pressure keeping the unit cell fix is useless since the system
>> > won't feel it.
>> > It just makes sense.
>> > So, if you wish to see the effect of the pressure you have to
>> perform
>> > vc-relax calculation.
>> > Take it that way, in thermodynamic you have 2 important ensembles,
>> > isochoric and isobaric.
>> > So either the volume is fix and you get out the corresponding
>> pressure,
>> > or the pressure is fix and you get out the corresponding volume.
>> > Note that the volume of gas for instance decreases inversely
>> > proportionally to pressure.
>> > The pressure is the intensive variable related to the volume
>> (extensive).
>> > You simply can not have both of them constant at the same time.
>>
>> Yes, you're right. I'm so sorry for my previous misleading posts on
>> this thread. Thanks again.
>>
>> > Hope it helps.
>> >>
>> >>> You can also change the volume, relax the positions only and
>> compute the
>> >>> pressure.
>> >>> The best is to compute the free energy as function of pressure
>> ans so
>> >>> the QHA method is the best way to go.
>> >> I think this method cann't do the job of
>> structure-searching-and-finding
>> >> for unknown phases when we changing the external pressure.
>> > Yes, it can but in the case of structure-searching it's very
>> expensive.
>> > In that case you'd better generate random unit cell parameters,
>> random
>> > positions and run vc-relax.
>> > Even this can be expensive since you have to do it a lot of
>> times 
>> > Just take a look to this papers, PRL 97 1 (2006)
>> >  and JPCM 23
>> > 053201 (2011)
>> >
>> 
>> .
>> > It is the main work of Professor Pickard
>> >
>> 
>> .
>> > Best.
>>
>> Thanks a lot for this information ;-)
>>
>> Regards
>> >
>> >>
>> >> Regards
>> >>
>> >>> Note that at first you can ignore the thermal effect and
>> compute the
>> >>> free energy from a regular phonon calculations.
>> >>> I'm also very interested in such calculations but don't have
>> experiences
>> >>> doing this by mean of first principal calculations.
>>
>>
>>
>> --
>> Hongsheng Zhao > >
>> School of Physics and Electrical Information Science,
>> Ningxia University, Yinchuan 750021, China
>> ___
>> Pw_forum mailing list
>> 

[Pw_forum] Restarting a NEB Calculation (Vic Bermudez)

[psav...@crlindia.com]

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[Pw_forum] Pressure-induced phase transition

[Eric Germaneau]

rsity, Yinchuan 750021, China
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> -- 
> Amin Torabi
> Ph.D. Student
> Chemistry Department
> /The/ University /of/ Western Ontario
> London, On Canada, N6A 5B7
> Phone: 519-661-2111 Ext: 87871
> ****
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

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[Pw_forum] Pressure-induced phase transition

[Eric Germaneau]

Sorry, I wanted to say opinion (point of view).
My mind gets stuck sometime :-)

On 07/19/2011 04:40 AM, Hongsheng Zhao wrote:
> On 07/19/2011 08:27 PM, Eric Germaneau wrote:
> [snipped]
>> The guy wanted our opening, I got it.
> What's  the meaning of this sentence?  It's so incomprehensible to me.
>
> Regards

-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

/Please, if possible, don't send me MS Word or PowerPoint attachments
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[Pw_forum] Pressure-induced phase transition

[Eric Germaneau]

On 07/18/2011 09:28 PM, Hongsheng Zhao wrote:
> On 07/19/2011 06:49 PM, Eric Germaneau wrote:
>>
>> On 07/18/2011 10:45 AM, Hongsheng Zhao wrote:
>>> On 07/19/2011 09:23 AM, Eric Germaneau wrote:
>>>> Hey Amin,
>>>>
>>>> The approach you proposed is ok but you should relax the cell as well.
>>>> By keeping the cell fix the system does not feel the pressure you wish
>>>> to apply.
>>> Not so clear about the meaning of this sentence, could you please give
>>> some more explanations? ;-(
>> Under pressure keeping the unit cell fix is useless since the system
>> won't feel it.
>> It just makes sense.
>> So, if you wish to see the effect of the pressure you have to perform
>> vc-relax calculation.
>> Take it that way, in thermodynamic you have 2 important ensembles,
>> isochoric and isobaric.
>> So either the volume is fix and you get out the corresponding pressure,
>> or the pressure is fix and you get out the corresponding volume.
>> Note that the volume of gas for instance decreases inversely
>> proportionally to pressure.
>> The pressure is the intensive variable related to the volume (extensive).
>> You simply can not have both of them constant at the same time.
> Yes, you're right.  I'm so sorry for my previous misleading posts on
> this thread.  Thanks again.
No worries!
I'm glad to see that this discussion was useful.
Best,

 ?ric.
>
>> Hope it helps.
>>>> You can also change the volume, relax the positions only and compute the
>>>> pressure.
>>>> The best is to compute the free energy as function of pressure ans so
>>>> the QHA method is the best way to go.
>>> I think this method cann't do the job of structure-searching-and-finding
>>> for unknown phases when we changing the external pressure.
>> Yes, it can but in the case of structure-searching it's very expensive.
>> In that case you'd better generate random unit cell parameters, random
>> positions and run vc-relax.
>> Even this can be expensive since you have to do it a lot of times 
>> Just take a look to this papers, PRL 97 1 (2006)
>> <http://link.aps.org/doi/10.1103/PhysRevLett.97.045504>  and JPCM 23
>> 053201 (2011)
>> <http://stacks.iop.org/0953-8984/23/i=5/a=053201?key=crossref.44087776832bc9a0edd0dc492a67d376>.
>> It is the main work of Professor Pickard
>> <http://www.st-andrews.ac.uk/physics/condmat/pickard/Crystals%20ex%20nihilo.html>.
>> Best.
> Thanks a lot for this information ;-)
>
> Regards
>>> Regards
>>>
>>>> Note that at first you can ignore the thermal effect and compute the
>>>> free energy from a regular phonon calculations.
>>>> I'm also very interested in such calculations but don't have experiences
>>>> doing this by mean of first principal calculations.
>
>

-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

/Please, if possible, don't send me MS Word or PowerPoint attachments
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[Pw_forum] Pressure-induced phase transition

[Paolo Giannozzi]

On Jul 20, 2011, at 15:24 , Eric Germaneau wrote:

> Well, I don't know about "common tangent" concept.

you should: it is basic thermodynamics. Some time ago
I wrote something on phase transitions: pag.13-21 of
http://www.fisica.uniud.it/~giannozz/Corsi/sissa02.pdf
These lecture notes are not worth much, but given the
confusion of ideas that emerges from this thread, they
might be useful

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

[Pw_forum] compiling upftools meet error with pgi7.0

[Paolo Giannozzi]

On Jul 20, 2011, at 4:27 , jinxi wrote:

> ''PGF90-S-0038-Symbol, sizeof, has not been explicitly declared
> (casino_pp.F90)

tis was fixed three months ago. See revision 7721,
http://qe-forge.org/scm/browser.php?group_id=10

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

[Pw_forum] QHA and monoclinic/orthorhombic structures

[Eyvaz Isaev]

Hi,

In fact, these structures are not available yet for phonon DOS calculations via 
QHA. 

But I am working on orthorhombic structures and hopefully will fix it soon. For 
monoclinic structures I am not sure. The presence of? predefined ttrinp file is 
crucial? for the program as it uses the tetrahedra method for integration over 
the IBZ. 


Another way is calculating phonon DOS via matdyn.x and then use obtained phonon 
DOS? with F_QHA.x.

But keep in mind phonon DOS file name for F_QHA.x is PHDOS.out which contains 2 
extra files in the beginning:

#
#? 1000? 320.4? 0.3207
?
The first line is empty
Then? 1000 is total step, 320.4 is the highest frequency in cm^{-1} and 0.3207 
is the fequency step.

Hope this helps. Any questions, please.

Bests,
Eyvaz.


---
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



From: Guntram Schmidt <guntram.schm...@chemie.uni-halle.de>
To: pw_forum at pwscf.org
Sent: Wednesday, July 20, 2011 6:01 PM
Subject: [Pw_forum] QHA and monoclinic/orthorhombic structures

Dear All,

when trying to understand the Examples of QHA, I saw that the script 
stops execution, when monoclinic or orthorhombic structures are tried to 
be calculated.
Is there a way to get the gibb energy of a monoclinic structure at room 
temperature, anyway? Or is this "ttrinp" not neccesary to do such 
calculations? What is it for, anyways? I couldn't find any documentation 
on it...

Thanks a lot for input on this,
Guntram
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