[Pw_forum] Default PWscf Temperature/Pressure
Hi everyone. When setting up an input file (and using the default for ion_temperature), is the default temperature 0K? Does PWscf also assume there's no external pressure on the supercell (by default)? Thank you. Ben Palmer Student @ University of Birmingham UK
[Pw_forum] the problem of running with different
On Dec 19, 2012, at 24:08 , pari shok wrote: > I need to do the post-processing calculations with a pc that its > number of processors are by far less than the number of nodes of the > remote machine which had been initially used for the scf calculations. > I was wondering whether there is a trick for it. if you do not need to read the wavefunctions (e.g. to plot just the charge density) you should be able to run the postprocessing on a different number of processors. If the code complains, comment out the line where it complains. You may need to replace the call to "read_file" with "read_xml_file" as well. No warranty. 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
[Pw_forum] phonon calculation
The most obvious explanation for a "davcio" problem is insufficient disk space. You should first of all understand if it is reproducible, if it happens on other machines, etc. Also note that non-collinear spin-orbit phonon calculations are a relatively recent implementation. You may have better luck with a more recent version of QE. P. On Dec 19, 2012, at 12:00 , farouk boutaiba wrote: > > > Dear all, > > I try to calculate phonon for LiAu compound with QE 4.3.1. > > The input file are: > - > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='LiAu', > tprnfor = .true., > tstress =.true., > pseudo_dir = '/root/espresso-4.3.1/pseudo/', > outdir='/home/lpmf/tmp/' > / > &system > ibrav= 2, celldm(1) =11.97, nat= 4, ntyp= 2, > lspinorb=.true., > noncolin=.true., > starting_magnetization=0.0, > occupations='smearing', > degauss=0.02, > smearing='mp', > ecutwfc =80.0, > ecutrho =240.0, > / > &electrons > mixing_beta = 0.7, > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Li 6.941 Li.pz-mt_fhi.upf > Au 196.96 Au.pz-mt_fhi.upf > ATOMIC_POSITIONS > Li 0.00 0.00 0.00 > Au 0.25 0.25 0.25 > Au 0.50 0.50 0.50 > Li 0.75 0.75 0.75 > K_POINTS AUTOMATIC > 4 4 4 1 1 1 > -- > - > and: > > phonons of AlAs > &inputph > tr2_ph=1.0d-14, > prefix='LiAu', > ldisp=.true., > nq1=4, nq2=4, nq3=4 > amass(1)=06.941, > amass(2)=196.96, > outdir='/root/tmp/', > fildyn='LiAu.dyn', > / > -- > --- > For the first q-point it works, but for the last 5 q-points, i get > the following error message: > > % > from davcio : error # 21 > error while writing to file > % > stopping > > Can someone help me? > > Sincerely, > > BOUTAIBA Farouk > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- 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] Can QE5.01 do RAMAN with GGA?
On Dec 19, 2012, at 16:31 , Eduardo Ariel Menendez Proupin wrote: > Is there evidence that GGA is better than LDA for phonons and Raman ? for phonon frequencies, I would expect GGA to give some improvement overall. For Raman cross section, I am afraid that the results one can get are so far from actual experimental quantities that it doesn't make much difference. In particular, I don't expect significant differences if the XC term is not really the correct one. 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
[Pw_forum] Pw_forum Digest, Vol 66, Issue 43
On Wed, Dec 19, 2012 at 9:32 PM, pari shok wrote: > Dear Leyla, > Dear Pari, Please SEE the proper name before addressing . Here Prof. Layla not 'Leyla'...please keep in mind always to post in this forum. > Thank you for your answer. > The problem I am facing right now is that I already have all the scf > results (calculated by a remote machine, without using > "wf_collect=.true."); I do not have access to that remote machine for > further calculations (I have the related files, though), but I need to > do some post-processing simulations with PC which its processors is by > far less than the remote machine that I had used for scf calculations > (again, without using "wf_collect=.true."). > My question was whether there would be any tricks to use the initial > files from scf calculations for further post-processing simulations. > Thanks a lot again. > P Shok > > > On Wed, Dec 19, 2012 at 5:00 AM, wrote: > > Send Pw_forum mailing list submissions to > > pw_forum at pwscf.org > > > > To subscribe or unsubscribe via the World Wide Web, visit > > http://pwscf.org/mailman/listinfo/pw_forum > > or, via email, send a message with subject or body 'help' to > > pw_forum-request at pwscf.org > > > > You can reach the person managing the list at > > pw_forum-owner at pwscf.org > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of Pw_forum digest..." > > > > > > Today's Topics: > > > >1. Re: image parallelization and electric fields (Layla Martin-Samos) > >2. Re: the problem of running with different (Layla Martin-Samos) > >3. Re: questions about computing the third order coupling tensor > > implemented by d3.x code (Lorenzo Paulatto) > >4. Re: bandgap calculation of insulators with direct gap > > (Paolo Giannozzi) > >5. Re: bandgap calculation of insulators with direct gap > > (Giuseppe Mattioli) > >6. Re: bandgap calculation of insulators with direct gap > > (Paolo Giannozzi) > > > > > > -- > > > > Message: 1 > > Date: Wed, 19 Dec 2012 09:19:45 +0100 > > From: Layla Martin-Samos > > Subject: Re: [Pw_forum] image parallelization and electric fields > > To: PWSCF Forum > > Message-ID: > > O2kc+5yjkp-5rQVa3_eqieCA5dfyg at mail.gmail.com> > > Content-Type: text/plain; charset="utf-8" > > > > DEar David, it is not parallized! > > > > cheers > > > > Layla > > > > 2012/12/19 David Strubbe > > > >> Dear QE developers, > >> > >> I am wondering whether a calculation done with image parallelization > that > >> has epsil=.true. will split up the electric field calculations among the > >> processors, or if that is only done for the atomic displacements. I > didn't > >> see a mention of this in the documentation. My impression from the > output > >> when using -nimage is that it is not parallelized, but I wanted to > check. > >> > >> Thanks, > >> David Strubbe > >> MIT > >> > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > > -- next part -- > > An HTML attachment was scrubbed... > > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20121219/358296ec/attachment-0001.html > > > > -- > > > > Message: 2 > > Date: Wed, 19 Dec 2012 09:23:40 +0100 > > From: Layla Martin-Samos > > Subject: Re: [Pw_forum] the problem of running with different > > To: PWSCF Forum > > Message-ID: > > 2cKvQMiVvEg at mail.gmail.com> > > Content-Type: text/plain; charset="utf-8" > > > > DEar pari, youi should make the calculation with wf_collect=.true., first > > of all, in control namelist. This will collect all the G-components of > the > > wave functions in a file. However, this are binaries so you should > control > > if the two computers have "compatible" binaries (littel endian, big > endian). > > > > cheers > > > > Layla > > > > 2012/12/19 pari shok > > > >> Dear All, > >> I have a question about doing the simulations with different > >> processors/cores. > >> I need to do
[Pw_forum] questions about computing the third order coupling tensor implemented by d3.x code
Thank you Dr. Paulatto, for providing your post. After careful examination, I think the matrix is written in a way like, xx_Re, xx_Im, xy_Re xy_Im, xz_Re, xz_Im yx_Re, yx_Im, yy_Re It looks a little strange though written in this way, please confirm my conclusion. I encounter a problem running d3 code with -npool, it seems that the computation with the k points pool makes the wrong answer (I use 48 cores and 4 npool), as shown in the output below for Si, it generally increases the entries by one order compared with the reference. The scf and phonon outcome is correct. On the other hand, if I only use the mpi parallellism with no -npool assignment, the answer is correct, though it is not exactly the same as the sample reference. I am using a 4.2.1 version. -- Third derivative in cartesian axes q = (0.0 0.0 0.0 ) modo:1 1 1 0.E+00 0.E+00 0.111022302463E-15 0.E+00 0.111022302463E-15 0.E+00 0.333066907388E-15 0.E+00 -0.111022302463E-15 0.E+00 0.310803575349E+01 0.E+00 0.111022302463E-15 0.E+00 0.310803575349E+01 0.E+00 0.111022302463E-15 0.E+00 1 2 -0.666133814775E-15 0.E+00 0.666133814775E-15 0.E+00 -0.777156117238E-15 0.E+00 0.999200722163E-15 0.E+00 0.444089209850E-15 0.E+00 -0.311062861334E+01 0.E+00 -0.888178419700E-15 0.E+00 -0.311062861334E+01 0.E+00 -0.777156117238E-15 0.E+00 2 1 -0.111022302463E-15 0.E+00 -0.111022302463E-15 0.E+00 0.111022302463E-15 0.E+00 -0.222044604925E-15 0.E+00 -0.333066907388E-15 0.E+00 -0.311062861334E+01 0.E+00 -0.111022302463E-15 0.E+00 -0.311062861334E+01 0.E+00 -0.777156117238E-15 0.E+00 2 2 -0.222044604925E-15 0.E+00 -0.111022302463E-15 0.E+00 0.E+00 0.E+00 -0.777156117238E-15 0.E+00 0.333066907388E-15 0.E+00 0.311062861334E+01 0.E+00 0.333066907388E-15 0.E+00 0.311062861334E+01 0.E+00 -0.444089209850E-15 0.E+00 modo:2 On Wed, Dec 19, 2012 at 1:17 AM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > Dear Tian, > please see my post from February: < > http://www.democritos.it/pipermail/pw_forum/2012-February/023255.html> > > best regards > > > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Lan, Tian Ph.D. Candidate, Department of Applied Physics and Materials Science California Institute of Technology, Caltech M/C 138-78, Pasadena, CA, 91125 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121219/91d7c620/attachment-0001.html
[Pw_forum] Remove/Adding d-shell electron : U calculation
Dear Iwan, You can use a large Hubbard_alpha on the Ti atoms to reduce the number of electrons on them and a large negative Hubbard_alpha to increase the number of electrons. Screen the trace of the occupation matrices to check whether you have the right number of electrons on 3d orbitals. Then you can compute U either by the linear response method, or the method presented in PRB 74, 045202 (2006). The second method presented in the paper requires computation of the dielectric tensor, which you can perform with the phonon code. Best regards, Burak On Wed, Dec 19, 2012 at 7:59 PM, Iwan Darmadi wrote: > Dear All, > > I am trying to calculate Hubbard U for Titanium like Anderson et al's > paper (http://prb.aps.org/abstract/PRB/v74/i4/e045202). > > To do that, I need to calculate energy of Titanium with one electron > removed/added from/to 3d orbital. > My question is, Is manipulating pseudopotential of Titanium the only way > to remove/add electron in 3d orbital ? > Or Is there another feature in QE in which I could do so ? > > > > * > *Iwan Darmadi* > Undergrad.Student - Department of Physics > Universitas Indonesia > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Burak Himmetoglu Post-Doctoral Research Associate University of Minnesota MN, USA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121219/8990ddd8/attachment.html
[Pw_forum] phonon calculation
On Wed, Dec 19, 2012 at 4:30 PM, farouk boutaiba wrote: > > > > Dear all, > > I try to calculate phonon for LiAu compound with QE 4.3.1. > > The input file are: > - > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='LiAu', > tprnfor = .true., > tstress =.true., > pseudo_dir = '/root/espresso-4.3.1/pseudo/', > outdir='/home/lpmf/tmp/' > > Here i can see your out directory which is not same as given in &inputph. > / > &system > ibrav= 2, celldm(1) =11.97, nat= 4, ntyp= 2, > lspinorb=.true., > noncolin=.true., > starting_magnetization=0.0, > occupations='smearing', > degauss=0.02, > smearing='mp', > ecutwfc =80.0, > ecutrho =240.0, > / > &electrons > mixing_beta = 0.7, > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Li > 6.941 Li.pz-mt_fhi.upf > Au 196.96 Au.pz-mt_fhi.upf > ATOMIC_POSITIONS > Li 0.00 0.00 0.00 > Au 0.25 0.25 0.25 > Au 0.50 0.50 0.50 > Li 0.75 0.75 0.75 > K_POINTS AUTOMATIC > 4 4 4 1 1 1 > --- > and: > > phonons of AlAs > &inputph > tr2_ph=1.0d-14, > prefix='LiAu', > ldisp=.true., > nq1=4, nq2=4, nq3=4 > amass(1)=06.941, > amass(2)=196.96, > outdir='/root/tmp/', > > ? > fildyn='LiAu.dyn', > / > - > For the first q-point it works, but for the last 5 q-points, i get the > following error message: > > % > from davcio : error # 21 > error while writing to file > % > stopping > > Can someone help > me? > > Everyone can help you except you can give your proper affiliation. > Sincerely, > > BOUTAIBA Farouk > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121219/a04593e3/attachment.html
[Pw_forum] phonon calculation
Dear all, ? I try to calculate phonon for LiAu compound with QE 4.3.1. The input file are: - &control calculation = 'scf' restart_mode='from_scratch', prefix='LiAu', tprnfor = .true., tstress =.true., pseudo_dir = '/root/espresso-4.3.1/pseudo/', outdir='/home/lpmf/tmp/' / &system ibrav= 2, celldm(1) =11.97, nat= 4, ntyp= 2, lspinorb=.true., noncolin=.true., starting_magnetization=0.0, occupations='smearing', degauss=0.02, smearing='mp', ecutwfc =80.0, ecutrho =240.0, / &electrons mixing_beta = 0.7, conv_thr = 1.0d-8 / ATOMIC_SPECIES Li 6.941 Li.pz-mt_fhi.upf Au 196.96 Au.pz-mt_fhi.upf ATOMIC_POSITIONS Li 0.00 0.00 0.00 Au 0.25 0.25 0.25 Au 0.50 0.50 0.50 Li 0.75 0.75 0.75 K_POINTS AUTOMATIC 4 4 4 1 1 1 --- and: phonons of AlAs &inputph tr2_ph=1.0d-14, prefix='LiAu', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=06.941, amass(2)=196.96, outdir='/root/tmp/', fildyn='LiAu.dyn', / - For the first q-point it works, but for the last 5 q-points, i get the following error message: % from davcio : error # 21 error while writing to file % stopping Can someone help me? Sincerely, BOUTAIBA Farouk Laboratory of Material University of Science and Technology of Oran 31000 Oran Algeria -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121219/736b1c6b/attachment.html
[Pw_forum] Can QE5.01 do RAMAN with GGA?
Is there evidence that GGA is better than LDA for phonons and Raman ? Eduardo Menendez University of Chile -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121219/8ae054ff/attachment.html
[Pw_forum] bandgap calculation of insulators with direct gap
On Dec 19, 2012, at 11:28 , Giuseppe Mattioli wrote: > Always negligible experimental measurements (i.e., vox populi)? :-) experiments are made on real semiconductors, not on theoretical ones ... 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
[Pw_forum] bandgap calculation of insulators with direct gap
Always negligible experimental measurements (i.e., vox populi)? :-) G. On Wednesday 19 December 2012 10:59:58 Paolo Giannozzi wrote: > On Dec 19, 2012, at 3:23 , Amin Torabi wrote: > > To calculate the bandgap of a semiconductor with a direct gap > > at gamma, would it be enough to do the band structure calculation > > only at gamma point? > > of course, but how do you know in advance that it has a direct gap > at Gamma? > > 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 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:
[Pw_forum] phonon calculation
? Dear all, ? I try to calculate phonon for LiAu compound with QE 4.3.1. The input file are: - &control calculation = 'scf' restart_mode='from_scratch', prefix='LiAu', tprnfor = .true., tstress =.true., pseudo_dir = '/root/espresso-4.3.1/pseudo/', outdir='/home/lpmf/tmp/' / &system ibrav= 2, celldm(1) =11.97, nat= 4, ntyp= 2, lspinorb=.true., noncolin=.true., starting_magnetization=0.0, occupations='smearing', degauss=0.02, smearing='mp', ecutwfc =80.0, ecutrho =240.0, / &electrons mixing_beta = 0.7, conv_thr = 1.0d-8 / ATOMIC_SPECIES Li 6.941 Li.pz-mt_fhi.upf Au 196.96 Au.pz-mt_fhi.upf ATOMIC_POSITIONS Li 0.00 0.00 0.00 Au 0.25 0.25 0.25 Au 0.50 0.50 0.50 Li 0.75 0.75 0.75 K_POINTS AUTOMATIC 4 4 4 1 1 1 --- and: phonons of AlAs &inputph tr2_ph=1.0d-14, prefix='LiAu', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=06.941, amass(2)=196.96, outdir='/root/tmp/', fildyn='LiAu.dyn', / - For the first q-point it works, but for the last 5 q-points, i get the following error message: % from davcio : error # 21 error while writing to file % stopping Can someone help me? Sincerely, BOUTAIBA Farouk -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121219/19746831/attachment.html
[Pw_forum] bandgap calculation of insulators with direct gap
On Dec 19, 2012, at 3:23 , Amin Torabi wrote: > To calculate the bandgap of a semiconductor with a direct gap > at gamma, would it be enough to do the band structure calculation > only at gamma point? of course, but how do you know in advance that it has a direct gap at Gamma? 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
[Pw_forum] questions about computing the third order coupling tensor implemented by d3.x code
Dear Tian, please see my post from February: < http://www.democritos.it/pipermail/pw_forum/2012-February/023255.html> best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121219/1cdeaf63/attachment.html
[Pw_forum] Pw_forum Digest, Vol 66, Issue 43
Dear Leyla, Thank you for your answer. The problem I am facing right now is that I already have all the scf results (calculated by a remote machine, without using "wf_collect=.true."); I do not have access to that remote machine for further calculations (I have the related files, though), but I need to do some post-processing simulations with PC which its processors is by far less than the remote machine that I had used for scf calculations (again, without using "wf_collect=.true."). My question was whether there would be any tricks to use the initial files from scf calculations for further post-processing simulations. Thanks a lot again. P Shok On Wed, Dec 19, 2012 at 5:00 AM, wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > >1. Re: image parallelization and electric fields (Layla Martin-Samos) >2. Re: the problem of running with different (Layla Martin-Samos) >3. Re: questions about computing the third order coupling tensor > implemented by d3.x code (Lorenzo Paulatto) >4. Re: bandgap calculation of insulators with direct gap > (Paolo Giannozzi) >5. Re: bandgap calculation of insulators with direct gap > (Giuseppe Mattioli) >6. Re: bandgap calculation of insulators with direct gap > (Paolo Giannozzi) > > > -- > > Message: 1 > Date: Wed, 19 Dec 2012 09:19:45 +0100 > From: Layla Martin-Samos > Subject: Re: [Pw_forum] image parallelization and electric fields > To: PWSCF Forum > Message-ID: > mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > DEar David, it is not parallized! > > cheers > > Layla > > 2012/12/19 David Strubbe > >> Dear QE developers, >> >> I am wondering whether a calculation done with image parallelization that >> has epsil=.true. will split up the electric field calculations among the >> processors, or if that is only done for the atomic displacements. I didn't >> see a mention of this in the documentation. My impression from the output >> when using -nimage is that it is not parallelized, but I wanted to check. >> >> Thanks, >> David Strubbe >> MIT >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > -- next part -- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20121219/358296ec/attachment-0001.html > > -- > > Message: 2 > Date: Wed, 19 Dec 2012 09:23:40 +0100 > From: Layla Martin-Samos > Subject: Re: [Pw_forum] the problem of running with different > To: PWSCF Forum > Message-ID: > mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > DEar pari, youi should make the calculation with wf_collect=.true., first > of all, in control namelist. This will collect all the G-components of the > wave functions in a file. However, this are binaries so you should control > if the two computers have "compatible" binaries (littel endian, big endian). > > cheers > > Layla > > 2012/12/19 pari shok > >> Dear All, >> I have a question about doing the simulations with different >> processors/cores. >> I need to do the post-processing calculations with a pc that its >> number of processors are by far less than the number of nodes of the >> remote machine which had been initially used for the scf calculations. >> I was wondering whether there is a trick for it. >> I appreciate your help. >> P Shok >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > -- next part -- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20121219/1f9b3f92/attachment-0001.html > > -- > > Message: 3 > Date: Wed, 19 Dec 2012 10:17:37 +0100 > From: Lorenzo Paulatto > Subject: Re: [Pw_f
[Pw_forum] the problem of running with different
DEar pari, youi should make the calculation with wf_collect=.true., first of all, in control namelist. This will collect all the G-components of the wave functions in a file. However, this are binaries so you should control if the two computers have "compatible" binaries (littel endian, big endian). cheers Layla 2012/12/19 pari shok > Dear All, > I have a question about doing the simulations with different > processors/cores. > I need to do the post-processing calculations with a pc that its > number of processors are by far less than the number of nodes of the > remote machine which had been initially used for the scf calculations. > I was wondering whether there is a trick for it. > I appreciate your help. > P Shok > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121219/1f9b3f92/attachment.html
[Pw_forum] image parallelization and electric fields
DEar David, it is not parallized! cheers Layla 2012/12/19 David Strubbe > Dear QE developers, > > I am wondering whether a calculation done with image parallelization that > has epsil=.true. will split up the electric field calculations among the > processors, or if that is only done for the atomic displacements. I didn't > see a mention of this in the documentation. My impression from the output > when using -nimage is that it is not parallelized, but I wanted to check. > > Thanks, > David Strubbe > MIT > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121219/358296ec/attachment.html
[Pw_forum] question about PDOS
Dear ?quantum espresso I have a question about PDOS. I have a super cell of graphene containing 20 carbon atoms.The output of PDOS gives ldos of each carbon atom in unit cell. I dont know?that must?Sum of ?ldos of all carbon atoms equals total od pdos ?Actually I want to decompose? super cell in two partition and know percentag of each section ?in total pdos? thanks in advance for your help and suggestions Best Regars, Somayeh fotoohi -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121219/cb2447c1/attachment.html
