[Pw_forum] 64 bit GPU-enabled QE

[Eric Germaneau]

Dear Giovani,

Please post your question the the mailing dedicated to QE on GPU.
This is not the right place.
Thank you,

  ?ric.

PS : by the way, QE on GPU this working on  x86_64  architecture.

On 09/19/2011 08:50 PM, Giovani Faccin wrote:
> Dear QE users,
>
> The GPU-enabled version of QE, listed here 
> , appears to have been released 
> only for the i386 architecture. This fails to compile on x86_64 OS, 
> with errors like this:
>
> //usr/local/cuda_4.0.17/include/cublas.h(608): error #140: too many 
> arguments in function call
>   cublasStatus_t error = cublasSrotmg_v2(handle, sd1, sd2, sx1, 
> sy1, sparam);
>  ^
>
> compilation aborted for cuda_env.c (code 4)/
>
> My question: is there a 64 bit compatible version of the espresso-GPU 
> code available for testing?
>
> Thanks!
>
> Giovani M. Faccin
> UFMS - Brazil
>
>
> ___
> 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 


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

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[Pw_forum] Phonones

[Eric Germaneau]

Dear all,

I apologize for having bothered you, this message was addressed to the 
forum.

  ?ric.

On 09/10/2011 01:03 PM, Eric Germaneau wrote:
> Hey Paul,
>
> I got stuck in my phonon calculations 
> May I inquire to send me your inputs files.
> Do you also compute the dispersion curves?
> Also I wonder whether I have to use a super cell or not.
> Thank you,
>
>?ric.
>
> On 02/22/2011 12:17 PM, Paul Jennings wrote:
>> Thank you very much,
>> It now works.
>>
>> Cheers,
>> Paul
>>
>> On 21/02/2011 12:37, Eyvaz Isaev wrote:
>>> Hi,
>>>
>>> You could try in two ways:
>>>
>>> 1. K_POINTS  automatic
>>>   1 1 1 0 0 0
>>>
>>> This will give you only Gamma point, and G-point tricky will be avoided
>>> (hopefully).
>>>
>>> 2. You can specify in ph.in file
>>>
>>> ldisp=.true.
>>> nq1=2, nq2=2, nq3=2
>>> start_q=1
>>> last_q=1
>>>
>>> G-point is the first in the q-list generated.
>>>
>>> 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
>>>
>>>
>>>
>>> - Original Message 
>>> From: Paul Jennings
>>> To:pw_forum at pwscf.org
>>> Sent: Mon, February 21, 2011 3:00:15 PM
>>> Subject: [Pw_forum] Phonones
>>>
>>>
>>> Dear QE users
>>>
>>> I try to do a gamma point phonon calculations for say Au6. After doing a SCF
>>> calculation (at the gamme point)
>>> and using the input file for ph.x of the form:
>>>
>>> Phonons of Au6 at Gamma
>>> &inputph
>>>  tr2_ph=1.0d-14,
>>>  amass(1)=196.97,
>>>  prefix="Au6_dos",
>>>  outdir="/scratch/heiless",
>>>  fildyn="Au6.dynG",
>>> /
>>> 0.0 0.0 0.0
>>>
>>>
>>> the program comes up with the following error message:
>>>
>>> from phq_readin : error # 1
>>> cannot start from pw.x data file using Gamma-point tricks
>>>
>>> The procedure I used works well for solid Si but unfortunately I don't know 
>>> what
>>> the problem for this small
>>> cluster is.
>>>
>>> Any help would be appreciated.
>>> Many thanks,
>>> Paul
>>>
>>>
>
> -- 
> /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>
>
> Graduate University of Chinese Academy of Sciences
> College of Physical 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>

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

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[Pw_forum] Phonones

[Eric Germaneau]

Hey Paul,

I got stuck in my phonon calculations 
May I inquire to send me your inputs files.
Do you also compute the dispersion curves?
Also I wonder whether I have to use a super cell or not.
Thank you,

?ric.

On 02/22/2011 12:17 PM, Paul Jennings wrote:
> Thank you very much,
> It now works.
>
> Cheers,
> Paul
>
> On 21/02/2011 12:37, Eyvaz Isaev wrote:
>> Hi,
>>
>> You could try in two ways:
>>
>> 1. K_POINTS  automatic
>>   1 1 1 0 0 0
>>
>> This will give you only Gamma point, and G-point tricky will be avoided
>> (hopefully).
>>
>> 2. You can specify in ph.in file
>>
>> ldisp=.true.
>> nq1=2, nq2=2, nq3=2
>> start_q=1
>> last_q=1
>>
>> G-point is the first in the q-list generated.
>>
>> 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
>>
>>
>>
>> - Original Message 
>> From: Paul Jennings
>> To: pw_forum at pwscf.org
>> Sent: Mon, February 21, 2011 3:00:15 PM
>> Subject: [Pw_forum] Phonones
>>
>>
>> Dear QE users
>>
>> I try to do a gamma point phonon calculations for say Au6. After doing a SCF
>> calculation (at the gamme point)
>> and using the input file for ph.x of the form:
>>
>> Phonons of Au6 at Gamma
>> &inputph
>>  tr2_ph=1.0d-14,
>>  amass(1)=196.97,
>>  prefix="Au6_dos",
>>  outdir="/scratch/heiless",
>>  fildyn="Au6.dynG",
>> /
>> 0.0 0.0 0.0
>>
>>
>> the program comes up with the following error message:
>>
>> from phq_readin : error # 1
>> cannot start from pw.x data file using Gamma-point tricks
>>
>> The procedure I used works well for solid Si but unfortunately I don't know 
>> what
>> the problem for this small
>> cluster is.
>>
>> Any help would be appreciated.
>> Many thanks,
>> Paul
>>
>>

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

Dr. ?ric Germaneau 


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

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[Pw_forum] Pressure-induced phase transition

[Eric Germaneau]

Dear Professor Giannozzi,

I realized that was just a matter of name.
I got it, thank you,

   ?ric.

On 07/20/2011 02:28 AM, Paolo Giannozzi wrote:
> 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&Physics&Environment,
> 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
>

-- 
/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] Pressure-induced phase transition

[Eric Germaneau]

On 07/19/2011 10:21 PM, Hongsheng Zhao wrote:
> 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
Thank you.
>
>
>> 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?
I noticed the reply of Pascal Boulet after I sent my post. He point it 
out very well.
>
>> You can also compute the free energy of your system where phonons will
>> give you the harmonic part (see PRL 64 045123 (2001)
>> <http://link.aps.org/doi/10.1103/PhysRevB.64.045123>).
>> 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?
I've no idea, that was just a suggestion.
I suppose some change may occur in the electronic structure ...
But the effect of the pressure on the electronic structure may be less 
significant than the temperature. I don't know.
An expert on /ab initio/ calculation would be able to give you an answer.
>
> 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 

[Pw_forum] Pressure-induced phase transition

[Eric Germaneau]

Well, I don't know about "common tangent" concept.
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)
You can also compute the free energy of your system where phonons will 
give you the harmonic part (see PRL 64 045123 (2001) 
<http://link.aps.org/doi/10.1103/PhysRevB.64.045123>).
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?
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)
> > <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

[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

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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

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[Pw_forum] Pressure-induced phase transition

[Eric Germaneau]

On 07/18/2011 08:15 PM, Hongsheng Zhao wrote:
> On 07/19/2011 12:45 AM, Amin Torabi wrote:
>> Dear Hongsheng,
>>
>> I don't understand why I should use relax instead of vc-relax. As far as
>> I understand, when a system is under pressure, both the atomic positions
>> inside a unit cell, as well as the dimensions of the unit cell changes.
>> So, why should I keep the unit cell parameters fixed if I am interested
>> in finding phase transitions?
> In fact, you can do relax or  vc-relax, it depend on the actual ways
> used by you to study the   Pressure-induced phase transition.  Let me
> give you a more detailed description as follows:
>
> 1-  If you only use one type of initial phase to do this type of study.
>Then you should use the vc-relax when changing the external pressure.
>And then see what's the ultimate unit cell looks like for each
> pressure step.  For convenience, you can also plot the
> binding-energy/formation-energy vs external-pressure to see whether
> there are some abrupt change points - of course, there are many other
> physical properties you can consider to assist you judging the first
> order phase transition, I just give you a example here - on the plot.
>
> 2-  If you have two or more  initial phases and want to find the phase
> transition pressure among them.  In this case, you can do the relax
> calculation for each phase  by impose external pressure in certain
> range.  And then you can plot the E-V or H-V plots for each phase in the
> same Cartesian system  to find the  phase transition point.
>
> Basically, the first method (vc-relax) enable you to find or predict
> some possible phase you don't known in advance.  The second method
> (relax) enable you find the phase transition pressure for known phases.
>
> But, even by using the vc-relax, I don't think it can be served as a
> perfect method for new-phase finding an searching technology.  This is
> because the vc-relax just changing the unit cells ( cell parameters and
> atoms positions ) in a series of localized positions.  So I don't think
> by using this method you can do the job like universal structure
> prediction just as the uspex or similar codes done for you.
They use the free energy and so it's more accurate.
The cell relaxation procedure can give good results (See the work of 
Prof. Pickard).
Anyway, I don't want to debate who is right or wrong. I simply don't 
believe in that.
The guy wanted our opening, I got it.
Best,

?ric.
>
> Regards
>> Thanks
>

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

Dr. ?ric Germaneau 

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]

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.
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.

>
> 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.
>>
>> I hope that helps,
>> Good luck,
>

-- 
/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
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[Pw_forum] Pressure-induced phase transition

[Eric Germaneau]

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.
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.
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.

I hope that helps,
Good luck,

   ?ric.

On 07/18/2011 04:04 AM, Hongsheng Zhao wrote:
> On 07/18/2011 09:40 AM, Amin Torabi wrote:
>> Dear experts!
>>
>> Forgive me for my naive question... but I am interested in
>> pressure-induced phase transitions of diborane. Could you please have a
>> look at my input file, attached to this message.
>>
>> The following is what I think I should do: (correct me if I'm wrong!)
>>
>> 1. doing separate vc-relax calculation at each pressure
> By using this method, there are some limitations.  You should have known
> in advance the different phases between them the phase transition maybe
> occur when we change the pressure.  Then you can use this method to
> determine the phase transition path.  But I'm not so sure this method
> can predict all of the possible phases for a system when we change the
> external pressure.  To do a more reasonable and complete phase
> transition prediction and even searching for unknown phases, you should
> use some third-party code like uspex for this type of job.
>
> In addition, I think you should do relax, not vc-relax calculation at
> each pressure.  If you do vc-relax, then the pressure imposed to the
> system will be released.  So you won't get the *Pressure-induced* phase
> transition.
>
>> 2. comparing the optimized cell_parameters at each pressure to see when
>> the structure changes
>>
>> I am wondering how I can use the enthalpy or unit cell volume at each
>> pressure to make sure that a phase transition has occurred
> For the other questions, see this thread on this list:  About the method
> to obtain the common tangent for determing the phase transition
> pressure.  HTH.
>
> Regards
>> Thanks in advance
>>
>>
>> --
>> Amin Torabi
>> Ph.D. Student
>> Chemistry Department
>> /The/ University /of/ Western Ontario
>> London, On Canada, N6A 5B7
>> Phone: 519-661-2111 Ext: 87871
>> 
>>
>>
>>
>> ___
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>> 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 

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

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[Pw_forum] simple question about plotband.x

[Eric Germaneau]

Hey Elias,

You may not use enough points I think.
Try with more k-vectors to see.
Best,

?ric.

On 07/14/2011 09:00 PM, Elie Moujaes wrote:
> Dear all,
>
> I am doing calculations on grain boundaries of graphene. When I use 
> *plotband.x*  and restrict the limit of the energies between say -2.1 
> and 2.1 eV , The produced curve has limits between -2.7 and 1.8. Why 
> is that the case? This is also affecting the graph in the sense that 
> when I set the fermi energy as a reference , the dashed line at the 
> zero is lower than the actual Fermi energy where bands intersect..See 
> graph attached (in the graph the point 0.0 is lower than 0.3299 where 
> the bands intersect). Howvere the general band structure is correct. 
> How can I solve this problem
>
>
> Thanks
>
> Elias Moukaes
> University of Notts
> UK
> NG7 2RD
>
>
>
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-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. ?ric Germaneau 

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

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[Pw_forum] Too many r-vectors?

[Eric Germaneau]

Dear  stefano,

Well, I'm relaxing random structures actually.
So, what you said makes sense to me.
I have to avoid this citation.
Thank you,
Best,

  ?ric.


On 06/27/2011 01:30 AM, Stefano de Gironcoli wrote:
> dear Eric Germanea
>  one place where this error can occur is in the calculation of the
> direct ion-ion interaction.
>  the error means that the you have too many atoms (>50) in the
> close neighborhood  of some of your atoms. it's quite an unlikely
> situation for a stable structure.
>  are you studying a system under extremely high pressure with a
> very low cutoff ?
>
> stefano
> -
> Stefano de Gironcoli - SISSA and DEMOCRITOS
>
>
> Quoting Eric Germaneau:
>
>> Dear QE users,
>>
>> I recently my self consistent calculations have crashed (pw.x) with the
>> error "too many r-vectors".
>> I did not find the meaning and how to avoid it.
>> Well, I guess it has something to do with real space vectors but that's it.
>> So, I may need your light here.
>> Thank you,
>>
>> ?ric.
>>
>> -- 
>> /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 /
>
>
> 
> SISSA Webmail https://webmail.sissa.it/
> Powered by Horde http://www.horde.org/
>
>
> ___
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> http://www.democritos.it/mailman/listinfo/pw_forum
>

-- 
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/ --- 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] Too many r-vectors?

[Eric Germaneau]

Dear QE users,

I recently my self consistent calculations have crashed (pw.x) with the 
error "too many r-vectors".
I did not find the meaning and how to avoid it.
Well, I guess it has something to do with real space vectors but that's it.
So, I may need your light here.
Thank you,

?ric.

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

Dr. ?ric Germaneau 

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

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[Pw_forum] Compatibility between XCrySDen and Quantum ESPRESSO

[Eric Germaneau]

Dear Izaak,

First of all this is not the right place to post such request.
You's better make a post to XcrySDen mailing list.
Then, the problem does not come from QE but rather the version of 
XcrySDen you use.
I use the last release and I don't have any trouble.
It makes sence to update XcrySDen when you update QE since it adapts 
according to  QE features.
Hope it help.
Best,

?ric.

On 06/15/2011 01:22 PM, Izaak Williamson wrote:
> Hello everyone,
>
> I use XCrySDen frequently to view my structures built with Quantum 
> ESPRESSO. When I open old relax output files in XCrySDen that were 
> produced with espresso-3.2.3, I can view "latest coordinates" or "all 
> coordinates as animation" with no troubles. When I was using 
> espresso-4.1.3, there must have been a certain line (or lack of a 
> line) in the output files that made them not work in XCrySDen. 
> Specifically, when I open these outputs in XCrySDen, only the "view 
> initial coordinates" button works. By viewing "optimized coordinates" 
> I get an error that reads:
>
>ERROR: while executing exec sh 
> ../XCrySDen-1.4.1bin-static/scripts/pwo2xsf.sh --optcoor ../relax.out 
> > pwo2xsf.xsf.
>
> and when I click on "Error Info" it says:
>
>Child process exited abnormally
>
> The "view latest coordinates" option produces a blank window and the 
> "view all coordinates as animation" option only shows one slide (the 
> initial structure). I think these errors were caused by a change that 
> was made in the wording of the output files with the update of 
> espresso-4.1.3 because when I compiled espresso-4.2.1, I did not have 
> any of these problems. Now I am using the most recent version, 
> espresso-4.3.1, and I am getting the same errors that I did with 4.1.3.
>
> What, in the code, is causing these problems to arise? Should I try 
> updating my version of XCrySDen (from 1.4.1)? Any incite on the matter 
> would be much appreciated.
>
> Thanks in advance.
>
> -- 
> Izaak Williamson
> Research Assistant
> Physics Department
> Boise State University
>
>
> ___
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-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. ?ric Germaneau 

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

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[Pw_forum] installing QE

[Eric Germaneau]

Well, just take a look here 
<http://www.mcs.anl.gov/research/projects/mpich2/> or here 
<http://www.open-mpi.org/>.
I built it long time ago, I remember that was not difficult.
Check whether there is mpich2 or open-mpi package for your distro.
Remember that you have OpenMP on your machine 

 ?ric.


On 05/25/2011 02:27 AM, vicky singh wrote:
> Dear Eric
> Thanks a lot for your suggestion. Can you let me know that if mpich is 
> not there can it be installed.
>
> vicky singh
>
> On Wed, May 25, 2011 at 10:42 PM, Eric Germaneau 
> mailto:germaneau at gucas.ac.cn>> wrote:
>
> Hey Vicky,
>
> if mpich (for instance) is installed, it will automatically detect it.
> Then you will have to do
>
> mpiexec -n 4 path_to_qe_exec < input_file > out_file
>
> in order to use the 4 cores.
> Note that this is well documented in the examples.
>
> The other solution is to build QE with  OpenMP, but I have not
> really tried.
> Well, the only one tentative I did was unsuccessful.
>
> Hope it helps,
>
>  ?ric.
>
>
> On 05/25/2011 12:55 AM, vicky singh wrote:
>> Hi
>> I have recently  got a new system with i5 processor. Since it has
>> 4 processor how can i install QE such that i can run parallel
>> processing. Documentation says just to use ./configure and make
>> to be done for compiling. will these command when run will
>> consider the system configuration and install parallel version.
>>
>> Thanks for suggestion in advance.
>>
>> Vicky singh
>> research student
>> Bangalore
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org  <mailto: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 /
>
>
> ___
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>
>
>
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/ ? 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] installing QE

[Eric Germaneau]

Hey Vicky,

if mpich (for instance) is installed, it will automatically detect it.
Then you will have to do

mpiexec -n 4 path_to_qe_exec < input_file > out_file

in order to use the 4 cores.
Note that this is well documented in the examples.

The other solution is to build QE with  OpenMP, but I have not really tried.
Well, the only one tentative I did was unsuccessful.

Hope it helps,

  ?ric.

On 05/25/2011 12:55 AM, vicky singh wrote:
> Hi
> I have recently  got a new system with i5 processor. Since it has 4 
> processor how can i install QE such that i can run parallel 
> processing. Documentation says just to use ./configure and make to be 
> done for compiling. will these command when run will consider the 
> system configuration and install parallel version.
>
> Thanks for suggestion in advance.
>
> Vicky singh
> research student
> Bangalore
>
>
> ___
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> 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 

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

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[Pw_forum] constrained cell optimization

[Eric Germaneau]

Dear Seyed Mojtaba Rezaei Sani,

Thank you for your reply.
No I did not set cell dynamics='damp-w'
But I figure that cell_dofree corresponds  to the Cartesian axis and not 
to the cell.
So it may not work.
Anyway, I solved this issue by calculating energy of structures with 
different lattice parameters.
Thanks again,
Best,

  ?ric.

On 05/24/2011 01:44 AM, Seyed Mojtaba Rezaei Sani wrote:
> Dear Eric
>
> May be variable-cell optimization has broken the starting symmetry of 
> the cell. did you set cell dynamics='damp-w' ?
>
> On Sat, Mar 19, 2011 at 6:15 AM, Eric Germaneau  <mailto:germaneau at gucas.ac.cn>> wrote:
>
> I'm sorry I had to provide more details.
> I use the last version (4.2.1).
> I set ibrav=4, calculation='vc-relax' and cell_dofree = 'x' (I
> also tried xy).
> The program crash with the following message:
>
> / from checkallsym : error # 2
>  not orthogonal operation/
>
> What I'd like to do is to optimized the lattice parameter "a" and
> keep "c" constant.
>     Thanks,
>
>  Eric.
>
>
>
> On 03/18/2011 03:30 AM, Paolo Giannozzi wrote:
>> On Mar 18, 2011, at 18:24 , Eric Germaneau wrote:
>>
>>> I tried to set "cell_dofree" but the program complains.
>> which version of which code complains how when you
>> set cell_dofree to what?
>>
>> ---
>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>> 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 <mailto: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 consider the environment before printing this email.
> Consid?rez svp l'environnement avant d'imprimer cet email. /
>
>
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> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> -- 
> ==
> Seyed Mojtaba Rezaei Sani
> Computational Condensed Matter Research Lab
> Physics Department, Isfahan University of Technology
> 84156-83111 Isfahan, Iran
> Tel Lab: +98 311 391 3731
> s.rezaeisani at ph.iut.ac.ir <mailto:s.rezaeisani at ph.iut.ac.ir>
> ===
>
>
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/ ? 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] relaxed structure

[Eric Germaneau]

The 1.43 release performs a scf calculation of the optimized structure 
and the end of the run.
You'd better check your results with it.
Best,

?ric.

On 05/19/2011 03:03 AM, mayank gupta wrote:
> Hi Dear PWSCF Users
>
> I have relaxed structure using variable cell relaxation method (vc-
> relax) and got the relax cell parameter and atomic cordinates
> corresponds to  total force=0.0004 Ry/A and pressure=0.25 Kbar. I have
> used the relaxed parameter for my scf calculations but after scf run
> the pressure become -3 Kbar and force is 0.163 Ry/A. kindly suggest
> the possible errors.
>
> Thanks

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

Dr. ?ric Germaneau 

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

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[Pw_forum] How to restart md calculation using pw.x

[Eric Germaneau]

Why not write a script to do that?
It should not be difficult.
Good luck,

   ?ric.

On 05/18/2011 03:51 AM, Paolo Giannozzi wrote:
> On May 17, 2011, at 19:38 , willy kohn wrote:
>
>> Thanks a lot for the reply. I have tried this way but found the
>> information of velocities got lost.
> it is a known limitation of the current implementation
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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> http://www.democritos.it/mailman/listinfo/pw_forum
>

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

Dr. ?ric Germaneau 

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

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[Pw_forum] grid of spacing k-vectors

[Eric Germaneau]

Hey Duy Le,

Thank for your reply.
Actually I have the reciprocal vectors but don't know a how to sample 
the 1st Brillouin zone with.
Well, to me it's not that straightforward but if you have a small, 
simple code that can do that I would appreciate to get it.
Yours,

?ric.

On 05/04/2011 10:37 PM, Duy Le wrote:
> If you can not find the equivalent mesh for a specific spacing, you
> just need to list all special k-points with their weight.
>
> And yes, you can always generate anything you want. A small, simple
> code will help you to do the job.
> --
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Thu, May 5, 2011 at 10:14 AM, Eric Germaneau  
> wrote:
>> Dear all,
>>
>> I'm wondering whether it's possible to generate k-vectors for the Brillouin
>> sampling using
>> a grid of spacing instead of a number of vectors.
>> Thank you,
>>
>>?ric.
>>
>> --
>> Be the change you wish to see in the world
>> ? Mahatma Gandhi ?
>>
>> Dr. ?ric Germaneau
>>
>> 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
>> ___
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>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
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> http://www.democritos.it/mailman/listinfo/pw_forum
>

-- 
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/ ? 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] grid of spacing k-vectors

[Eric Germaneau]

Dear all,

I'm wondering whether it's possible to generate k-vectors for the 
Brillouin sampling using
a grid of spacing instead of a number of vectors.
Thank you,

   ?ric.

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

Dr. ?ric Germaneau 

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

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[Pw_forum] phonon dispersion

[Eric Germaneau]

Hey Tanyci,

You'd better take look to the examples first.

?ric.

On 04/26/2011 09:21 PM, ??? wrote:
> Dear all
> I want to calculate the phonon dispersion of B12 at the first 
> Brillouin Zone . i don't know which program should I use ? Please give 
> me some advice . And if it's possible ,please give me a example ?
>
> thanks in advance .
> Tanyci
> Nankai university , tianjin
> china
>
>
> ___
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> http://www.democritos.it/mailman/listinfo/pw_forum

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

Dr. ?ric Germaneau 

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

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[Pw_forum] Graphene band structure

[Eric Germaneau]

Your path is certainly different than your reference.

On 04/19/2011 02:17 AM, Mahdi Faqieh nasiri wrote:
> Dear all,
> I'm trying to draw Graphene band structure.
> i do "calculation= "scf" "bands'" and a define a K-path.
> Then execute bands.x. and plotband.x.
> but the graph in M-K is Completely different with TB graph.
> please take a look to this files.
>
>
> Mahdi Faghih nasiri
> MSC,
> Guilan University,
> Rasht, Iran.
>
>
> ___
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-- 
/Be the change you wish to see in the world
/ ? Mahatma Gandhi ?

Dr. ?ric Germaneau 

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

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[Pw_forum] Graphene band structure

[Eric Germaneau]

What do you mean by "it doesn't reach answer" ?
After the scf calculation you have to make a nscf calculation with 
"calculation='bands'" and a define a K-path.
Then execute bands.x. and plotband.x.
You;s better take a look to the examples for the procedure.

  Eric.

On 04/18/2011 06:41 PM, Mahdi Faqieh nasiri wrote:
> Dear all,
> I'm trying to draw Graphene band structure.
> i write this input file, but it dosnt reach answer.
> what is wrong in this input file?
>
> &CONTROL
>
> calculation = 'scf' ,
>
> restart_mode = 'from_scratch' ,
>
> etot_conv_thr = 1.0E-6,
>
> forc_conv_thr = 1.0D-6 ,
>
> outdir='/home/mahdi/Desktop/Work/Graphene/Graphene2Atomi/3',
>
> pseudo_dir = '/home/mahdi/Desktop/Work/Graphene/Pseudo',
>
> tprnfor= .true.
>
> tstress = .true.
>
> /
>
> &SYSTEM
>
> ibrav = 4,
>
> celldm(1) = 4.647804023,
>
> celldm(3) = 6 ,
>
> nat = 2,
>
> ntyp = 1,
>
> ecutwfc = 50 ,
>
> ecutrho = 500 ,
>
> occupations = 'smearing' ,
>
> degauss= 0.01 ,
>
> smearing= 'gaussian',
>
> /
>
> &ELECTRONS
>
> conv_thr = 1.D-6 ,
>
> /
>
> ATOMIC_SPECIES
>
> C12.0107C.pbe-van_bm.UPF
>
> ATOMIC_POSITIONS (angstrom)
>
> C0.00.00.0
>
> C1.23060.710487250.0
>
> K_POINTS {automatic}
>
> 20201000
>
>
>
>
> Mahdi Faghih nasiri
> MSC,
> Guilan University,
> Rasht, Iran.
>
>
> ___
> 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 

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

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[Pw_forum] Fortan compiler cannot create executables

[Eric Germaneau]

Hey Elie,

Did you build this executable your self?
Did you successfully compile a small program with it?
Why don't you just use gfortran which is available on pretty much  all 
machines?


On 04/17/2011 09:16 PM, Elie Moujaes wrote:
> Dear Duy Le,
>
> Thanks for your reply. The executable is "i686-pc-linux-gnu-g95" and 
> is in the bin folder in g95-install. Adding this to the path i.e : 
> /exp/home/caiapo/emoujaes/espresso/espresso-4.3/g95-install/bin 
> produces the same error  : checking for g95...no
>
> Elie
>
> > Date: Sun, 17 Apr 2011 20:55:58 -0400
> > From: ttduyle at gmail.com
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] Fortan compiler cannot create executables
> >
> > You just need to identify CORRECTLY the PATH of g95 excutable, not the
> > source code PATH
> >
> > On Sunday, April 17, 2011, Elie Moujaes  
> wrote:
> > >
> > >
> > >
> > >
> > >
> > > Dear Masoud,
> > >
> > > I have tried setenv but it did not really work. Initially, my PATH 
> was: /usr/local/bin:/usr/bin:/bin:/usr/bin/X11:/ysr/games now I used 
> setenv and the new path is:
> > >
> > > 
> /usr/local/bin:/usr/bin:/bin:/usr/bin/X11:/usr/games:/exp/home/caiapo/emoujaes/espresso/espresso-4.3/g95-install
> > >
> > > but when I ./configure again, I still get checking for 
> g95..noso I am not sure what is still going wrong
> > >
> > > ELie
> > >
> > > Date: Sun, 17 Apr 2011 09:26:17 +0430
> > > From: masoudnahali at gmail.com
> > > To: pw_forum at pwscf.org
> > > Subject: Re: [Pw_forum] Fortan compiler cannot create executables
> > >
> > >Dear Elie
> > >
> > >   Using csh/tcsh you should try "setenv" instead of "export".
> > >
> > >
> > >
> > >
> > > Elie on Sun, 17 Apr 2011 00:31:35 wrote:
> > >
> > > Unfortunately, my CSH shell does not support the EXPORT command.
> > > Best Wishes
> > >
> > >
> > >  Masoud
> > > --
> > > Masoud Nahali, Ph. D Student
> > > Sharif University of Technology
> > >
> > >
> > > ___
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> >
> > --
> > --
> > Duy Le
> > PhD Student
> > Department of Physics
> > University of Central Florida.
> >
> > "Men don't need hand to do things"
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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

Dr. ?ric Germaneau 

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

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[Pw_forum] inconsistent number of sticks ?

[Eric Germaneau]

Dear QE users,

I got the following error at the end of a vc-relax run :

End final coordinates



  A final scf calculation at the relaxed structure.

  The G-vectors are recalculated.

Stick Mesh
--
nst =  2525,  nstw =   297, nsts =  1185
   *1  *  562  /=  592
   *2  *  562  /=  592
   *3  *  561  /=  592
   *4  *  565  /=  593

  %%
  from  fft_dlay_set  : error # 8
   inconsistent number of sticks
  %%

  stopping ...

Can you please tell me what does it mean.
I use the 4.3 release with mpi on a intel quad core CPU.
Thanks,

  Eric.

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

Dr. ?ric Germaneau 

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

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[Pw_forum] plotrho output in color

[Eric Germaneau]

Dear all,

My question is simple, I wonder whether the plotrho program can generate 
a colored output.
Yours,

Eric.

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

Dr. ?ric Germaneau 

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

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[Pw_forum] charge density output format from pp.x

[Eric Germaneau]

I think this format is very similar to the electron density map file 
xplor format 

 
or that one 
 
page 22.
I may have routines to read those files somewhere.
Give me some time to get them and I will send them to you by tomorrow if 
I find them.
Yours,


Eric.




On 04/06/2011 10:36 AM, Tone Kokalj wrote:
> On Mon, 2011-04-04 at 16:25 -0300, jorge.gallardo at cab.cnea.gov.ar wrote:
>>> you can extract the charge density (with pp.x) in a number of different
>>> formats. For the relation between indices and positions in real space:
>>> http://www.quantum-espresso.org/user_guide/node23.html
>>>
>> thank you for you response.
>>
>> I tried to do something like that, but I cannot understand the content of
>> the file "al.rho.dat". I suppose that the density is in the big block of 6
>> numerical columns "DATAGRID_3D_UNKNOWN", but, How is ordered that block? ,
>> In what order should I read it?.
> I would suggest you follow the hint of Paolo, nevertheless, here is the
> order of how the datagrid is written:
>
> write(*,*) (((value(ix,iy,iz),ix=1,nx),iy=1,ny),iz=1,nz)
>
> for more specs, see:
> http://www.xcrysden.org/doc/XSF.html
>
> Regards, Tone
>

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

Dr. ?ric Germaneau 

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

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[Pw_forum] graphite cell optimization failed

[Eric Germaneau]

Dear all,

For people who are interested here is the result of my graphite 
calculations including vdW-DF method from the release 4.3.


GGAGGA - london GGA - 
vdW-DF   LDA  EXP

a = 2.46854 angs  a =  2.46283 angs a = 2.47107  angs 
a = 2.44424  a = 2.46067
c = 8.02141 angs  (1.3514)c =  6.39949 angs (0.2705) c = 7.27887 
angs (0.60887)c = 6.49579 (0.1742)c = 6.705 (6.67 at 0K)

The number in parenthesize is abs(exp-calc).
 From my calculations the best option after LDA approach to include vdW 
interactionsis still GGA + London.
I thank you again for your help.

  Eric.


On 03/24/2011 01:45 PM, Eric Germaneau wrote:
> Dear QE users,
>
> First of all I thank you all so much for your very useful replies and 
> advices.
> I did again the calculation this time using 16x16x8 k-points with cold 
> smearing  as suggested in PRB 71, 205214 (2005).
> I've also increased the precision of the atomic coordinates.
> Finally, I preformed the calculation using GGA only, GGA+london, and LDA.
> I got the following results:
>
> GGA GGA - 
> london
> LDA EXP
>
> a = 2.46854 angs   a =  2.46283 angs  a = 
> 2.44424 a = 2.46067
> c = 8.02141 angs   c =  6.39949 angs  c = 
> 6.49579 c = 6.705 (6.67 at 0K)
> energy = -155.032  energy =  -155.146 ev/atom   energy = 
> -155.481 ev/atom
>
> The DFT-D approach improve significatively the length of the c axis.
> I'm currently trying to do the same thing with the vdW-DF method 
> implemented in QE 4.3a but the program crash with the error:
>
> / from ggen : error # 45126
>  too many g-vectors/
>
> Best,
>
>  Eric.
>
> On 03/23/2011 12:33 PM, Eric Germaneau wrote:
>> Dear all,
>>
>> I'm trying to optimize unit cell parameter of graphite.
>> The problem is the c axis gets too long.
>> Starting from published data my initial parameters are a=4.59203 Bohr 
>> and c=12.513 Bohr.
>> The final values are 4.664 and 15.829 respectively.
>> I need someone to explain to me what I did wrong, I've attached my 
>> input file.
>> That's a basic calculation so it's very frustrating to not make it done.
>> I thank you in advance,
>>
>> Eric.
>>
>> -- 
>> /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 consider the environment before printing this email.
>> Consid?rez svp l'environnement avant d'imprimer cet email. /
>>
>>
>> ___
>> 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 consider the environment before printing this email.
> Consid?rez svp l'environnement avant d'imprimer cet email. /
>
>
> ___
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-- 
/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] graphite cell optimization failed

[Eric Germaneau]

On 03/29/2011 03:17 AM, Paolo Giannozzi wrote:
> On Tue, 2011-03-29 at 09:11 +0200, Gabriele Sclauzero wrote:
>
>> I'm not sure that the latest release (4.3b) which appears here
>> http://qe-forge.org/frs/?group_id=10
>> includes those changes
> it should
>
>> since the creation date is quite far in the past...
> funny: the files were uploaded yeesterday evening ...
>
> P.
>
I've just tried to compile the release 4.3b and got the error bellow:

mpif90 -ffast-math -m64 -march=core2 -mtune=core2 -ftree-vectorize -O3 
-x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI -D__PARA 
-I../include -I../iotk/src -I../Modules -I. -c casino2upf.f90
casino2upf.f90:34.72:

dx!dx for Trail and Needs and standard QE
 1
Error: Unexpected NAMELIST statement at (1)
casino2upf.f90:37.16:

   READ(*,inputpp,iostat=ios)
 1
Error: Symbol 'inputpp' at (1) has no IMPLICIT type
make[1]: *** [casino2upf.o] Error 1
make[1]: Leaving directory 
`/home/germaneau/soft/science/DFT-codes/quantum_expresso/espresso-4.3b/upftools'
make: *** [upf] Error 2

Here is what I did:

ESPRESSO=espresso-4.3b #espresso-4.2.1
cd $ESPRESSO
make clean
export FFLAGS="-ffast-math -m64 -march=core2 -mtune=core2 
-ftree-vectorize -O3"
export CFLAGS=$FFLAGS
./configure --with-internal-blas --with-internal-lapack #--enable-openmp
make all

It worked for the version 4.2.1 and 4.3a.
Yours,

Eric.

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

Dr. ?ric Germaneau 

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

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[Pw_forum] graphite cell optimization failed

[Eric Germaneau]

On 03/28/2011 12:37 PM, Paolo Giannozzi wrote:
> I think it should
> be fixed now
Dear Professor Giannozzi,

When the new version available for download?

  Eric.

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

Dr. ?ric Germaneau 

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
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Beijing 100049
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[Pw_forum] graphite cell optimization failed

[Eric Germaneau]

Dear Professor Giannozzi,

It seems you've edited the wrong file.
I've attached it again.
Yours,

  Eric.

On 03/25/2011 06:14 AM, Paolo Giannozzi wrote:
> On Mar 25, 2011, at 20:40 , Eric Germaneau wrote:
>
>> I did the same thing with the previous version and did not get any
>> issue.
> I have no such problem. Since your data contain restart_mode='restart',
> my guess is that the problem comes from a restart from inappropriate
> data
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
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> 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] graphite cell optimization failed

[Eric Germaneau]

I'm running it on parallel on a single quad core intel processor.

Here is how I built QE:

make clean
export FFLAGS="-ffast-math -m64 -march=core2 -mtune=core2 
-ftree-vectorize -O3"
export CFLAGS=$FFLAGS
./configure --with-internal-blas --with-internal-lapack #--enable-openmp
make all

Here is how I execute it:

mpiexec -n $NPROC $EXEC < 02_graphite.vcrelax.in > 02_graphite.vcrelax.out

with $NPROC=4.

I did the same thing with the previous version and did not get any issue.
Thanks,

   Eric.

On 03/25/2011 03:25 AM, Paolo Giannozzi wrote:
> On Mar 25, 2011, at 12:17 , Eric Germaneau wrote:
>
>> That's my be something obvious for experts but not yet for me.
> it is not obvious at all: it is an internal error that should never show
> up. Please provide the input that produces such an error and
> specify if you run in parallel, and on how many processors
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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College of Physical Sciences
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[Pw_forum] graphite cell optimization failed

[Eric Germaneau]

Dear Professor Giannozzi,

I do not mean this error comes from vdW-DFT, I just report a fact that 
I've observed from my run.
I've been trying with and without vdW-DFT and got the same error.
Actually the optimization process looks good with vdW-DFT.
I just don't understand the meaning of this error since it does not 
happen with the previous release.
That's my be something obvious for experts but not yet for me.
I'm going the the doc for the last version more carefully and let you know.
Thank you,

 Eric.

On 03/24/2011 04:23 AM, Paolo Giannozzi wrote:
> On Mar 24, 2011, at 18:45 , Eric Germaneau wrote:
>
>> I'm currently trying to do the same thing with the vdW-DF
>> method implemented in QE 4.3a but the program crash with the error:
>>
>>   from ggen : error # 45126
>>   too many g-vectors
> very strange, since this error is in a part of the code that is
> not affected at all by vdW-DFT. You mean that if you run the
> same input with and without vdW-DFT, you get the error in
> the first case and  not in the second?
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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-- 
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/ --- Mahatma Gandhi ---

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

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
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[Pw_forum] graphite cell optimization failed

[Eric Germaneau]

Actually the file generated by generate_vdW_kernel_table.x, 
vdW_kernel_table,
must be in the same directory as you pseudo-potentials.


On 03/24/2011 08:24 AM, Alain Allouche wrote:
> I have exactly the same problem with ifort on my MacPro and gfortran 
> on my AMD cluster
>
>
>  
> %%
>  from read_kernel_table : error # 1
>  No \"vdW_kernel_table\" file could be found
>  
> %%
>
>
>
> Le 24 mars 11 ? 04:47, Mehmet Topsakal a ?crit :
>
>> just run generate_vdW_kernel_table.x executable and wait for 
>> vdW_kernel_table file to appear.
>>
>>
>> On Thu, Mar 24, 2011 at 4:19 AM, Chenghua Sun > > wrote:
>>
>> Dear Nicola,
>>
>> Thanks for your reply. I installed the QE4.3a and run a test with
>>   input_dft = 'vdW-DF', but I got the error message below:
>>
>> 
>> %%
>> from read_kernel_table : error # 1
>> No \"vdW_kernel_table\" file could be found
>>  
>> %%
>>
>>
>> To fix it, should I install the kernel table or add some option
>> with my compiling?
>>
>> Thanks.
>>
>> chenghua
>> 
>> Chenghua Sun, PhD
>> Australian Institute for Bioengineering and Nanotechnology
>> Centre for Computational Molecular Science, Director
>> The University of Queensland
>>
>> Postal Address:
>> CCMS, AIBN Building #75,
>> The University of Queensland
>> Brisbane, Qld 4072, Australia
>>
>> Tel:   +61 7 3346 3972
>> Fax : +61 7 3346 3992
>> Email: c.sun1 at uq.edu.au 
>> Web: http://web.aibn.uq.edu.au/cbn
>> **
>>
>> 
>> From: Nicola Marzari [nicola.marzari at materials.ox.ac.uk
>> ]
>> Sent: Thursday, 24 March 2011 10:03 AM
>> Cc: Chenghua Sun; PWSCF Forum
>> Subject: Re: [Pw_forum] graphite cell optimization failed
>>
>> On 3/23/11 11:51 PM, Chenghua Sun wrote:
>> > Deal All,
>> >
>> > I didn't try QE4.3a yet, but I am wondering what is the theory
>> basis for the first-principle vdW-DFT by 'vdW-DF' in QE 4.3a.
>>
>> See "physical review" papers from Dion/Thonhauser/Langreth/Langreth
>>
>> Any improvement compared with semiempirical vdW scheme? In
>> additional,
>> is it applicable for all elements?
>>
>> I think so, but do not have extensive data. yes, it depends on the
>> charge density, not on the elements.
>>
>>nicola
>>
>> --
>> Prof Nicola MarzariDepartment of MaterialsUniversity of
>> Oxford
>> Chair of Materials Modelling  Director, Materials Modelling
>> Laboratory
>> nicola.marzari at materials.ox.ac.uk
>> 
>> http://mml.materials.ox.ac.uk/NM
>> ___
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>>
>>
>>
>>
>> -- 
>>
>> Mehmet Topsakal  (Ph.D. Student)
>> UNAM-Institute of Materials Science and Nanotechnology.
>> Bilkent University. 06800 Bilkent, Ankara/Turkey
>> Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365
>> http://www.researcherid.com/rid/A-5015-2010
>>
>> ___
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>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>  Dr. Alain ALLOUCHE
>  Physique des Interactions Ioniques et   Moleculaires
>  CNRS / Universite de Provence
>  Campus Saint Jerome Service 242
>  Avenue de l'Escadrille Normandie-Niemen
>  13397 Marseille Cedex 20 - France
>  Tel : +33 (0)  4 91 28 85 76
>  Mobile:+33 681 84 80 66
>  Fax : +33 491.28.89.05
>  email: Alain.Allouche at univ-provence.fr 
> 
>
>
>
>
>
>
>
>
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Dr. ?ric Germaneau 

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

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[Pw_forum] graphite cell optimization failed

[Eric Germaneau]

Dear QE users,

First of all I thank you all so much for your very useful replies and 
advices.
I did again the calculation this time using 16x16x8 k-points with cold 
smearing  as suggested in PRB 71, 205214 (2005).
I've also increased the precision of the atomic coordinates.
Finally, I preformed the calculation using GGA only, GGA+london, and LDA.
I got the following results:

GGA GGA - 
london
LDA EXP

a = 2.46854 angs   a =  2.46283 angs  a = 
2.44424 a = 2.46067
c = 8.02141 angs   c =  6.39949 angs  c = 
6.49579 c = 6.705 (6.67 at 0K)
energy = -155.032  energy =  -155.146 ev/atom   energy = 
-155.481 ev/atom

The DFT-D approach improve significatively the length of the c axis.
I'm currently trying to do the same thing with the vdW-DF method 
implemented in QE 4.3a but the program crash with the error:

/ from ggen : error # 45126
  too many g-vectors/

Best,

  Eric.

On 03/23/2011 12:33 PM, Eric Germaneau wrote:
> Dear all,
>
> I'm trying to optimize unit cell parameter of graphite.
> The problem is the c axis gets too long.
> Starting from published data my initial parameters are a=4.59203 Bohr 
> and c=12.513 Bohr.
> The final values are 4.664 and 15.829 respectively.
> I need someone to explain to me what I did wrong, I've attached my 
> input file.
> That's a basic calculation so it's very frustrating to not make it done.
> I thank you in advance,
>
> Eric.
>
> -- 
> /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 consider the environment before printing this email.
> Consid?rez svp l'environnement avant d'imprimer cet email. /
>
>
> ___
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> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
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/ --- 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] graphite cell optimization failed

[Eric Germaneau]

Dear all,

I'm trying to optimize unit cell parameter of graphite.
The problem is the c axis gets too long.
Starting from published data my initial parameters are a=4.59203 Bohr 
and c=12.513 Bohr.
The final values are 4.664 and 15.829 respectively.
I need someone to explain to me what I did wrong, I've attached my input 
file.
That's a basic calculation so it's very frustrating to not make it done.
I thank you in advance,

 Eric.

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

Dr. ?ric Germaneau 

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

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[Pw_forum] constrained cell optimization

[Eric Germaneau]

I'm sorry I had to provide more details.
I use the last version (4.2.1).
I set ibrav=4, calculation='vc-relax' and cell_dofree = 'x' (I also 
tried xy).
The program crash with the following message:

/ from checkallsym : error # 2
  not orthogonal operation/

What I'd like to do is to optimized the lattice parameter "a" and keep 
"c" constant.
Thanks,

  Eric.


On 03/18/2011 03:30 AM, Paolo Giannozzi wrote:
> On Mar 18, 2011, at 18:24 , Eric Germaneau wrote:
>
>> I tried to set "cell_dofree" but the program complains.
> which version of which code complains how when you
> set cell_dofree to what?
>
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
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> 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
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Beijing 100049
China

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[Pw_forum] constrained cell optimization

[Eric Germaneau]

Dear all,

I wish to do a constrained cell optimization by keeping constant the c 
axis of my hexagonal lattice.
I tried to set "cell_dofree" but the program complains.
So, can you please tell me whether there a way do to it.
Thanks in advance,

  Eric.

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

Dr. ?ric Germaneau 

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

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[Pw_forum] graphene's band gap

[Eric Germaneau]

Did you read what I said?
Got it.
By the way, I've just realized that I did not thank Mehmet and Hui Wang.


On 03/09/2011 08:57 PM, Duy Le wrote:
> On Thu, Mar 10, 2011 at 9:52 AM, Eric Germaneau  
> wrote:
>> Dear Mehmet and Hui Wang,
>>
>> That's what I did.
>>  From my calculations the occupied and unoccupied bands touch only at K
>> point.
>> I was just confused because the scf calculation does not output a zero gap.
>> I mean the line "highest occupied, lowest unoccupied level" shows two
>> different values and I expected them to be equal.
> This was just explained by Mehmet. Check it again
>> So, it seems I did not too bad in fact.
>> But how to experimentally get a zero gap then?
>> Thanks,
>>
>>  Eric.
>>
> --
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>> On 03/09/2011 07:02 AM, Mehmet Topsakal wrote:
>>
>> Dear Eric,
>> In addition, if you select 18x18x1 kpoints, your mesh should include both K
>> and M points.
>> But for a band-structure calculation, you should arrange a kpoints list
>> along special directions, such as from GAMMA-to-M-to-K-to-GAMMA, and do a
>> nscf calculation
>>
>>
>> On Wed, Mar 9, 2011 at 11:28 AM, xirainbow  wrote:
>>> Dear Eric:
>>> The occupied and unoccupied bands touch each other only at M point(or K
>>> point, I forget it).
>>> You must include this point in you k-mesh.
>>> Furthermore, if you include spin-orbital coupling, the band gap will be
>>> opened at this point.
>>>
>>> On Thu, Mar 10, 2011 at 1:30 AM, Eric Germaneau
>>> wrote:
>>>> Dear all,
>>>>
>>>> I'm trying to compute graphene's band gap but get stuck.
>>>>  From my understanding a scf calculation should provide the same energy
>>>> for the highest occupied and lowest occupied level which means a zero gap.
>>>> I played with the number a kpoints a finally got a band gap of 0.57 which
>>>> is not null.
>>>> The scf convergence looks good.
>>>> I'm not (yet) an expert in DFT calculation so may did something wrong or
>>>> misunderstood something here.
>>>> So, I wonder if someone has already successfully performed such
>>>> calculation.
>>>> I have attached my input file.
>>>> Thanks in advance,
>>>>
>>>>  Eric.
>>>>
>>>> --
>>>> Be the change you wish to see in the world
>>>> ? Mahatma Gandhi ?
>>>>
>>>> Dr. ?ric Germaneau
>>>>
>>>> College of Physical Sciences
>>>> Graduate University of Chinese Academy of Sciences
>>>> Yuquan Road 19A
>>>> Beijing 100049
>>>> China
>>>>
>>>> Please consider the environment before printing this email.
>>>> Consid?rez svp l'environnement avant d'imprimer cet email.
>>>> ___
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>> --
>>> 
>>> Hui Wang
>>> School of physics, Fudan University, Shanghai, China
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>
>>
>> --
>>
>> Mehmet Topsakal  (Ph.D. Student)
>> UNAM-Institute of Materials Science and Nanotechnology.
>> Bilkent University. 06800 Bilkent, Ankara/Turkey
>> Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365
>> http://www.researcherid.com/rid/A-5015-2010
>>
>>
>> ___
>> Pw_forum mailing list
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>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>> --
>> Be the change you wish to see in the world
>> ? Mahatma Gandhi ?
>>
>> Dr. ?ric Germaneau
>>
>> College of Physical Sciences
>> Graduate University of Chinese Academy of Sciences
>> Yuquan Road 19A
>> Beijing 100049
>> China
>>
>> Please consider the environment before printing this email.
>> Consid?rez svp l'environnement avant d'imprimer cet email.
>> ___
>> Pw_forum mailing list
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>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
> ___
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-- 
/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] graphene's band gap

[Eric Germaneau]

Dear Mehmet and Hui Wang,

That's what I did.
 From my calculations the occupied and unoccupied bands touch only at K 
point.
I was just confused because the scf calculation does not output a zero gap.
I mean the line "highest occupied, lowest unoccupied level" shows two 
different values and I expected them to be equal.
So, it seems I did not too bad in fact.
But how to experimentally get a zero gap then?
Thanks,

 Eric.

On 03/09/2011 07:02 AM, Mehmet Topsakal wrote:
> Dear Eric,
>
> In addition, if you select 18x18x1 kpoints, your mesh should include 
> both K and M points.
>
> But for a band-structure calculation, you should arrange a kpoints 
> list along special directions, such as from GAMMA-to-M-to-K-to-GAMMA, 
> and do a nscf calculation
>
>
>
> On Wed, Mar 9, 2011 at 11:28 AM, xirainbow  <mailto:nkxirainbow at gmail.com>> wrote:
>
> Dear Eric:
> The occupied and unoccupied bands touch each other only at M
> point(or K point, I forget it).
> You must include this point in you k-mesh.
> Furthermore, if you include spin-orbital coupling, the band gap
> will be opened at this point.
>
> On Thu, Mar 10, 2011 at 1:30 AM, Eric Germaneau
> mailto:germaneau at gucas.ac.cn>> wrote:
>
> Dear all,
>
> I'm trying to compute graphene's band gap but get stuck.
> From my understanding a scf calculation should provide the
> same energy for the highest occupied and lowest occupied level
> which means a zero gap.
> I played with the number a kpoints a finally got a band gap of
> 0.57 which is not null.
> The scf convergence looks good.
> I'm not (yet) an expert in DFT calculation so may did
> something wrong or misunderstood something here.
> So, I wonder if someone has already successfully performed
> such calculation.
> I have attached my input file.
> Thanks in advance,
>
> Eric.
>
> -- 
> /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 consider the environment before printing this email.
> Consid?rez svp l'environnement avant d'imprimer cet email. /
>
>
> ___
> Pw_forum mailing list
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> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> -- 
> 
> Hui Wang
> School of physics, Fudan University, Shanghai, China
>
> ___
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>
>
>
>
> -- 
>
> Mehmet Topsakal  (Ph.D. Student)
> UNAM-Institute of Materials Science and Nanotechnology.
> Bilkent University. 06800 Bilkent, Ankara/Turkey
> Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365
> http://www.researcherid.com/rid/A-5015-2010
>
>
> ___
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> http://www.democritos.it/mailman/listinfo/pw_forum

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/ ? 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] graphene's band gap

[Eric Germaneau]

Dear all,

I'm trying to compute graphene's band gap but get stuck.
 From my understanding a scf calculation should provide the same energy 
for the highest occupied and lowest occupied level which means a zero gap.
I played with the number a kpoints a finally got a band gap of 0.57 
which is not null.
The scf convergence looks good.
I'm not (yet) an expert in DFT calculation so may did something wrong or 
misunderstood something here.
So, I wonder if someone has already successfully performed such calculation.
I have attached my input file.
Thanks in advance,

 Eric.

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

Dr. ?ric Germaneau 

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

/Please consider the environment before printing this email.
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[Pw_forum] problem in MPI running of QE (16 processors)

[Eric Germaneau]

Duy Le is write, you should take a look to the man of mpiexec.
It is "mpiexec -n" !
Have you tried to run small mpi program first in order to check whether 
your machine is well configured?

On 03/04/2011 02:23 PM, Duy Le wrote:
> You can use:
> mpiexec --help
> or
> man mpiexec
> to see how to have correct command
> --
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Fri, Mar 4, 2011 at 1:53 PM, Alexander G. Kvashnin
>   wrote:
>> I create PBS task on supercomputer MIPT-60 where I write
>>
>> mpiexec ../../espresso-4.2.1/bin/pw.x -in graph.inp>  output.opt
>> all other types of this line such as
>> mpiexec -np 16 ../../espresso-4.2.1/bin/pw.x -in graph.inp>  output.opt
>>
>> doesn't work.
>> Maybe this number of processor too small for parallel calculation to QE?
>>
>>
>> On 4 March 2011 21:37, Eyvaz Isaev  wrote:
>>> Dear  Alexander,
>>>
>>> How do you run a job? You should launch a command like (some parameters
>>> are omitted)
>>> mpirun -np 16 -maxtime 30 ./pw.x<  scf.in>scf.out
>>>
>>> The easiest way to be added to the forum list  is subscribing  to this
>>> forum. Please visit
>>> http://www.pwscf.org/contacts.php
>>>
>>> Please also provide your affiliation.
>>>
>>> Best regards,
>>>   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: Alexander G. Kvashnin
>>> To: pw_forum at pwscf.org
>>> Sent: Fri, March 4, 2011 9:07:46 PM
>>> Subject: [Pw_forum] problem in MPI running of QE (16 processors)
>>>
>>> Hello,
>>>
>>> I have some problem when I ran parallel version of QE (16 procs), I saw
>>> next line in output file
>>>
>>> Parallel version (MPI), running on 1 processors
>>> And it works using only 1 processor, but there is MPI version.
>>> Help me please in my problem
>>> Thank you!
>>> --
>>> Sincerely yours
>>> Alexander G. Kvashnin
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>
>>
>> --
>> Sincerely yours
>> Alexander G. Kvashnin
>>
>> ___
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>>
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/ --- Mahatma Gandhi ---

Dr. ?ric Germaneau 

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
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[Pw_forum] atomic positions

[Eric Germaneau]

Hi Abolore,

First of all, monoclinic is not a symmetry but a crystal class.
Then, because of symmetry you may need only 3 oxygen to describe  the 
asymmetric unit.
Stefano is right, you'd better provide your input file.
Do you know what is the space group of your crystal?

 Eric.

On 03/03/2011 05:06 PM, Abolore Musari wrote:
> Dear QE Users,
> Am presently working on a system which is CaTiSiO5, symmetrie is 
> monoclinic some of my input read nat=8 and the atomic coordinates I 
> saw  is for Ca, Si, Ti, and O1 O2 O3 which am assuming oxygen should 
> be up to five (I mean we should still have for O4 and O5) instead of 
> just three as reflected in the chemical formula. What can I do? Pls 
> can any1 explain this to me.
> Thanks for ur usual anf favourable support.
>
> Musari Abolore A
> Ph.D student
> Department of Physics.
> University Of Agriculture, Abeokuta
> Nigeria
>
>
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> http://www.democritos.it/mailman/listinfo/pw_forum

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

Dr. ?ric Germaneau 

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

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[Pw_forum] Lattice constant for copper

[Eric Germaneau]

Hey Alex,

Thank you for the explanation.

On 03/02/2011 07:21 PM, Krukau, Aliaksandr wrote:
> Dear Duy Le and Fabio Negreiros,
>   Thank you very much! I redid calculation with 12 x 12 x 12 k-point
> grid and got lattice constant of 6.86 a.u., as previously reported. Now
> I realize I put 12 x 12 x 1 grid by mistake.
> To Eric Germaneau:
>   I calculate equilibrium lattice structure at OK by doing a number
> of 'relax' calculations at different lattice constants. For copper,
> there is only one atom in the basis, so 'relax' and 'scf' are
> equivalent.
>  You are right, experimental lattice constant was measured at room
> temperature, and my calculation provides the lattice constant at OK. So
> I neglect the temperature dependence. But molecular dynamics can
> calculate lattice constant for non-zero temperature.
> Best regards,
> Alex Krukau,
> Indiana University
>
> Quoting Duy Le:
>
>> Did you check your k-point sampling?
>> --
>> Duy Le
>> PhD Student
>> Department of Physics
>> University of Central Florida.
>>
>> "Men don't need hand to do things"
>>
>>
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> http://www.democritos.it/mailman/listinfo/pw_forum
>

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/ --- 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] Lattice constant for copper

[Eric Germaneau]

Hey,

I'm a newbie too and I'm wondering how can you equilibrate the lattice 
constant by doing just a scf calculation.
Also, it seems to me that only MD is able to reproduce experimental data 
since it takes into account the temperature and the pressure.
Please, let me know if I'm wrong.

 Eric.

On 03/02/2011 05:58 PM, Krukau, Aliaksandr wrote:
> Dear QE users,
>  I apologize if my question seems stupid to you. I am a complete QE newbie
> and could not find any answer in the tutorials.
>  I am trying to find equilibrium lattice constant for copper with PBE
> and ultrasoft pseudopotentials. I ran scf calculations for face-centered cubic
> unit cell for a number of lattice constants:
> Lattice constant 6.65 a.u. !total energy  =
> -121.62734203 Ry
> Lattice constant 6.66 a.u. !total energy  =
> -121.62735421 Ry
> Lattice constant 6.67 a.u. !total energy  =
> -121.62734651 Ry
> Lattice constant 6.65 a.u. !total energy  =
> -121.62731956 Ry
>  The minimum total energy is for the lattice constant 6.66 a.u.
> But this value drastically differs from the published PBE value of 6.86 a.u.
> (Phys. Rev. B, vol. 77, 05414 (2008), Table II). It also differs from
> the experimental value of 6.83 a.u. I attach the input file that I used
> for lattice constant 6.66 a.u. below the signature.
>  Why is equilibrium lattice constant so low?
> Best regards,
> Alex Krukau,
> Indiana University
>
> --
> &control
>  calculation='scf'
>  pseudo_dir = '~/espresso-4.2.1/pseudo/ADDITIONAL',
> /
> &system
>  ibrav = 2,
>  celldm(1) = 6.66,
>  nat= 1,
>  ntyp= 1,
>  ecutwfc = 120.0,
>  ecutrho = 1000.0
>  occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01
> /
> &electrons
>  conv_thr=0.001
> /
> ATOMIC_SPECIES
> Cu  63.546 Cu.pbe-n-van_ak.UPF
> ATOMIC_POSITIONS
> Cu 0.0 0.0 0.01   1   1
> K_POINTS automatic
> 12 12 1 0 0 0
>
>
>
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-- 
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/ --- Mahatma Gandhi ---

Dr. ?ric Germaneau 

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

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[Pw_forum] Bravais lattices & matrix of cell parameters

[Eric Germaneau]

Well, my question concern more the crystal class than the Bravais 
lattice actually.
I was just wondering what the matrix of the cell parameters looks like 
in a case of non triclinic cell.
I'm wondering how the fact that a=b for instance is "translated" in the 
matrix form of the cell parameters.
One may also have less than six degree of freedom.
Thank you,

  Eric.

On 02/28/2011 05:24 AM, Paolo Giannozzi wrote:
> On Feb 27, 2011, at 5:50 , Eric Germaneau wrote:
>
>> I'd like to know the relationships between the elements of the matrix
>> of cell parameters for each Bravais lattices.
> you would like to know...what exactly? P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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/ --- Mahatma Gandhi ---

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

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

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[Pw_forum] Bravais lattices & matrix of cell parameters

[Eric Germaneau]

Dear all,

The program "cp" is able to take into account the Bravais lattices.
I'd like to know the relationships between the elements of the matrix of 
cell parameters for each Bravais lattices.
Can you please tell me where I can get it or explain to me how to derive 
them?
Thanks in advance,

   Eric.

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

Dr. ?ric Germaneau 

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

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[Pw_forum] about perovskite and AuCu3

[Eric Germaneau]

Hey Azadeh,

Take a look to this  database.
You'll see that there are many form of Perovskite.
Hope it can help.

 Eric.

On 02/23/2011 08:37 AM, azadeh aezami wrote:
> hi
> i'm azadeh.please chek below web site.
>
> http://cst-www.nrl.navy.mil/lattice/
>
>
>
>
>
> On Wed, Feb 23, 2011 at 3:58 PM, Duy Le  > wrote:
>
> It should be cubic perovskite. So
> Primitive vectors  are:
> a 0 0
> 0 a 0
> 0 0 a
> and coordinates of atoms are:
> 0. 0. 0. (Au)
> 0.5 0.5 0. (Cu)
> 0.0 0.5 0.5 (Cu)
> 0.5 0.0 0.5 (Cu)
> --
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
> On Wed, Feb 23, 2011 at 5:35 AM, kangbugy at lycos.co.kr
>   > wrote:
>
> Hi.
> I study QE as graduate student in Korea.
> But I have many problems.
> One of them is about AuCu3 structure.
> This basic structure is perovskite, but there is not a atom at
> body center.
> i.e., it is fcc structure.
> Because I thought fcc structure, I used that 'ibrav = 2'.
> Also,
> atomic position is
>  Au 0.00 0.00 0.00
>  Cu 0.50 0.50 0.00
> But scf.out's result appeared that 'atomic position #1 and #2
> are overlap'.
> I don't understand that.
>
> Another question is scf data of perovskite.
> What can I input the data about perovskite?
>
> &SYSTEM
>ibrav = 1,
>A = 3.717 ,
>B = 3.717 ,
>C = 3.717 ,
>cosAB = 90 ,
>cosAC = 90 ,
>cosBC = 90 ,
>  nat = 5,
> ntyp = 3,
>  ecutwfc = 30,
>  /
> &electrons
>  /
> ATOMIC_SPECIES
>  Mg 24.305 Mg.pz-n-vbc.UPF
>C 16.01 C.pz-rrkjus.UPF
>  Ni 58.71  Ni.pz-nd-rrkjus.UPF
>
> ATOMIC_POSITIONS
>  Mg 0.00 0.00 0.00
>C 0.50 0.50 0.50
>  Ni 0.00 0.50 0.50
>  Ni 0.50 0.50 0.00
>  Ni 0.50 0.00 0.50
>
> K_POINTS automatic
>  10 10 10 0 0 0
>
> Help me please.
>
>
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>
>
>
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>
>
>
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/ ? Mahatma Gandhi ?

Dr. ?ric Germaneau 

College of Physical Sciences
Graduate University of ChineseAcademy of Sciences
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[Pw_forum] compilation error

[Eric Germaneau]

Dear Professor Giannozzi, Dear Professor Paulatto,

Thank you so much for your prompt answer.
You are right I forgot to write the QE version I have, it is the realize 
4.2.1.
I always do a "make clean" before a make. So, I tried to compiled in a 
fresh gunziped/untared  directory and it compiled with "make all".
But I noticed it does not seems to work with make -j4 all for instance.
Best,

   Eric.

On 02/17/2011 03:29 AM, Paolo Giannozzi wrote:
> On Feb 17, 2011, at 21:00 , Eric Germaneau wrote:
>
>>USE iotk_module
>>   1
>> Fatal Error: Parse error when checking module version for file
>> 'iotk_module.mod' opened at (1)
> rm iotk/src/iotk_module.o iotk/src/iotk_module.mod
>
> Please specify the QE version when reporting compilation problems
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
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Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of ChineseAcademy of Sciences
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[Pw_forum] compilation error

[Eric Germaneau]

Dear QE users,

when I compile (make all) QE on a x86_64 mahine with gfortran 4.4.4 I 
got the follwing error:

/metadyn_io.f90:18.17:

   USE iotk_module
  1
Fatal Error: Parse error when checking module version for file 
'iotk_module.mod' opened at (1)
make[1]: *** [metadyn_io.o] Error 1
make[1]: Leaving directory 
`/home/germaneau/soft/science/DFT-codes/quantum_expresso/espresso-4.2.1/Modules'
make: *** [mods] Error 2/

When I compile on my i686 laptop with gfortran 4.3.3 it goes just fine.
Can you please tell me whether you experienced this issue and how did 
you solve it?
Thanks in advance,


 Eric.

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Dr. ?ric Germaneau 

College of Physical Sciences
Graduate University of ChineseAcademy of Sciences
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[Pw_forum] gibbs free energy

[Eric Germaneau]

Dear Professor Marzari,

Thank you so much for your reply.
The references you suggested to me are very helpful.
Best,

Eric.

On 02/05/2011 08:31 AM, Nicola Marzari wrote:
> On 2/5/11 3:04 PM, Eric Germaneau wrote:
>> Dear all,
>>
>> I'm new in using DFT codes and especially pwscf.
>> I'd like to calculate the Gibbs free energy of a crystal as function of
>> temperature in order to study it's stability.
>> How would you proceed?
>> I thank you in advance,
>>
>> Eric.
>>
>
>
> Hi Eric,
>
> Gibbs is E+PV-TS - the enthalpy term is easy (pwscf deals e.g.
> with constant pressure calculations, or you could just calculate the
> equation of state and from that the enthalpy), and for the entropy
> the most relevant part is the vibrational entropy, that you could
> e.g. calculate in the harmonic or quasiharmonic approximations.
>
> Have a look at e.g. the papers of Dario Alfe and Mike Gillan
> (~1998-2005) - some of them deal with the more complex problem of 
> calculating the free energies of liquid and solid iron, but I
> believe there was one dealing just with solid-solid transformations.
>
> A brief tutorial on quasiharmonic is also in our PRB 71, 205214 (2005)
>
> Best,
>
> nicola
>

-- 
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/ ? Mahatma Gandhi ?

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

College of Physical Sciences
Graduate University of ChineseAcademy of Sciences
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[Pw_forum] gibbs free energy

[Eric Germaneau]

Dear all,

I'm new in using DFT codes and especially pwscf.
I'd like to calculate the Gibbs free energy of a crystal as function of 
temperature in order to study it's stability.
How would you proceed?
I thank you in advance,

 Eric.

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

Dr. ?ric Germaneau 

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

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