[Pw_forum] phonon calculation from 4.0.3 v error
Dear all I'm trying to calculate phonon dispersion by QE 4.0.3 v. I can calculate the phonon dispersion by other version of QE like 5.1.2, but I fail whenever I use QE 4.0.3 even though for the example07. The is error -- forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source ph.x 0097A9B1 Unknown Unknown Unknown ph.x 00979107 Unknown Unknown Unknown libmpi_usempif08. 7F7FC1F818A2 Unknown Unknown Unknown libmpi_usempif08. 7F7FC1F816F6 Unknown Unknown Unknown libmpi_usempif08. 7F7FC1F6FF4C Unknown Unknown Unknown libmpi_usempif08. 7F7FC1F510E8 Unknown Unknown Unknown libpthread.so.07F7FC1235CB0 Unknown Unknown Unknown libblas.so.3gf 7F7FC2478DA0 Unknown Unknown Unknown ph.x 00561D20 Unknown Unknown Unknown ph.x 00589425 Unknown Unknown Unknown ph.x 00407B89 Unknown Unknown Unknown ph.x 004072FE Unknown Unknown Unknown libc.so.6 7F7FC0E8876D Unknown Unknown Unknown ph.x 00407209 Unknown Unknown Unknown --- I read the forum, they mentioned that there are many possibility for SIGSEGV error I try to configure QE 4.0.3 via different ways and computers by using following manual, but every time I face the same problem for calculation of ph.x. http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/node10.html I really appreciate you if you help me to figure out the error Best Regard, P.Ayria Ph.D student Tohoku Univesity Japan ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Convergence of relax of slab calculation
Dear Ari Paavo Seitsonen, Thanks for your advice. I will try your suggestion and see what will happen. Best Regards, *Ben Liew* Ph.D Student Fuel Cell Institute, The National University of Malaysia, 43600 Bangi, Selangor, Malaysia. Contact no. : +6016 552 0878 Email : liewkien...@gmail.com On Fri, Aug 7, 2015 at 1:28 AM, Mahya Zare wrote: > I want electronic and optical properties of cerium oxide do I check my > inputs to check the correct sheet is Nano? > > On Thu, Aug 6, 2015 at 7:17 PM, Ari P Seitsonen > wrote: > >> >> Dear Ben Liew, >> >> If one is lucky, the system might converge to the right magnetic ground >> state with a "random guess". Yet if the system has several local minima, or >> the initial guess is very far from the true magnetic ordering, one might >> get very bad initial densities (total and spin density, or spin-up and >> spin-down densities), leading to difficulties in convergence and maybe even >> divergence. Yet-another-issue might be bad description of the electronic >> structure with the GGA's, I seem to remember that in the case of MnO2 the >> GGA gives reasonable results, even if the electronic band gap is naturally >> much too small (and using the smearing should help to get a convergence >> anyway). >> >> I would myself start by trying a weakly ferromagnetic guess (for >> example 'starting_magnetization(1) = 0.2' and seeing if something happens. >> If it converges, or doesn't, I would then see if an anti-ferromagnetic >> solution might also make sense (two types of Mn atoms in cell, etc). >> >> >> Greetings, >> >>apsi >> >> >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >> Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ >> Ecole Normale Supérieure (ENS), Département de Chimie, Paris >> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 >> >> >> On Wed, 5 Aug 2015, ben liew wrote: >> >> Dear Bahadir, >>> Thanks for your comments. I will try using a lower mixing_beta and change >>> the mixing_mode='local-TF'. >>> >>> Dear Ari Paavo Seitsonen, >>> >>> Thanks. I have no knowledge on the magnetism of my system. How could I >>> know >>> what value of starting_magnetization that I should use in my slab >>> calculation? Does the starting_magnetization affect the convergence of my >>> calculation? >>> >>> Thank you >>> >>> >>> Best Regards, >>> Ben Liew >>> Ph.D Student >>> Fuel Cell Institute, >>> The National University of Malaysia, >>> 43600 Bangi, >>> Selangor, Malaysia. >>> Contact no. : +6016 552 0878 >>> Email : liewkien...@gmail.com >>> >>> On Wed, Aug 5, 2015 at 5:20 PM, Bahadır salmankurt < >>> bsalmank...@gmail.com> >>> wrote: >>> Dear Ari P Seitsonen, >>> I didnt know that mixing_mode='local-TF' effect initial magnetic >>> moments. thanks for this. By the way, Do you know about e field >>> configuration? for example, for slab + molecule systems whose atomic >>> positions are in 0.5 and 0.65 along z direction , respectively, what >>> must values of the emaxpos and eopreg be? >>> Bests >>> Bahadir >>> >>> 2015-08-05 10:59 GMT+03:00 Ari P Seitsonen : >>> >>> Dear Ben Liew, >>> >>> Without looking at the structure itself, adding to the >>> previous comment about the algorithm for mixing, you have >>> not really given any initial magnetic moments even if you >>> have 'nspin = 2': The 'starting_magnetization(1) = 0.0' >>> does not give any preferential spin ordering. Do you know >>> something about this, is the system expected to be >>> ferromagnetic, antiferromagnetic, ...? >>> >>> Tiny issues, I usually do the first calculation without >>> the surface dipole as it makes the convergence always a >>> bit trickier; and your >>> 'B ~= 2 * A', but you give the same number of k points in >>> both directions. (I usually tend to use smearing schemes >>> where the occupations are guaranteed to be in the physical >>> range of [0:1], but this is just a personal preference and >>> should thus be ignored) >>> >>> Greetings, >>> >>> apsi >>> >>> >>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=* >>> =- >>> Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / >>> http://www.iki.fi/~apsi/ >>> Ecole Normale Supérieure (ENS), Département de Chimie, >>> Paris >>> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 >>> >>> >>> On Wed, 5 Aug 2015, ben liew wrote: >>> >>> Dear PWSCF users, >>> >>> Hi, I am a new user of Pwscf. I am working on >>> slab calculation for pyrolusite MnO2 (110) >>> surface with 3 atomic layers calculation and >>> fixed bottom 2 layers and only top atomic >>> layer is allowed to be relaxed. I have also >>> include the dipole correction for the >>> calculation to cou
[Pw_forum] Fwd: Final iteration often crashes after structure optimization
version: PWSCF v.5.2.0 The errors I get are below and output and input attached. I have greatly increased cell_factor to 3.0 and ecutrho up to 1000, and this reduces the number of failures to about 20%, but still seems it shouldn't happen. I understand the cell changes a lot during the optimization. That is normal because I am doing crystal structure searching. It is automatic, so just rerunning by hand is not an option. Thank you for any help! xtal.out available on request. Sincerely, Ron A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info sticks: dense smooth PW G-vecs:dense smooth PW Min1034 290 8784318124692057 Max1035 291 8884320124982060 Sum41371161349 337275499458231 %% Error in routine ggen (337276): too many g-vectors %% stopping ... %% Error in routine ggen (337276): too many g-vectors %% stopping ... %% Error in routine ggen (12): g-vectors missing ! %% stopping ... %% Error in routine ggen (337276): too many g-vectors %% stopping ... --- Ronald Cohen Geophysical Laboratory Carnegie Institution 5251 Broad Branch Rd., N.W. Washington, D.C. 20015 rco...@carnegiescience.edu office: 202-478-8937 skype: ronaldcohen https://twitter.com/recohen3 https://www.linkedin.com/profile/view?id=163327727 xtal.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Final iteration often crashes after structure optimization
> version: PWSCF v.5.2.0 > The errors I get are below and output and input attached. I have > greatly increased cell_factor to 3.0 and ecutrho up to 1000, and this > reduces the number of failures to about 20%, but still seems it > shouldn't happen. I understand the cell changes a lot during the > optimization. That is normal because I am doing crystal structure > searching. It is automatic, so just rerunning by hand is not an > option. Thank you for any help! > > Sincerely, > > Ron > > > > > A final scf calculation at the relaxed structure. > The G-vectors are recalculated for the final unit cell > Results may differ from those at the preceding step. > > Parallelization info > > sticks: dense smooth PW G-vecs:dense smooth PW > Min1034 290 8784318124692057 > Max1035 291 8884320124982060 > Sum41371161349 337275499458231 > > > %% > Error in routine ggen (337276): > too many g-vectors > %% > > stopping ... > > %% > Error in routine ggen (337276): > too many g-vectors > %% > > stopping ... > > %% > Error in routine ggen (12): > g-vectors missing ! > %% > > stopping ... > > %% > Error in routine ggen (337276): > too many g-vectors > %% > > stopping ... > > > --- > Ronald Cohen > Geophysical Laboratory > Carnegie Institution > 5251 Broad Branch Rd., N.W. > Washington, D.C. 20015 > rco...@carnegiescience.edu > office: 202-478-8937 > skype: ronaldcohen > https://twitter.com/recohen3 > https://www.linkedin.com/profile/view?id=163327727 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Convergence of relax of slab calculation
I want electronic and optical properties of cerium oxide do I check my inputs to check the correct sheet is Nano? On Thu, Aug 6, 2015 at 7:17 PM, Ari P Seitsonen wrote: > > Dear Ben Liew, > > If one is lucky, the system might converge to the right magnetic ground > state with a "random guess". Yet if the system has several local minima, or > the initial guess is very far from the true magnetic ordering, one might > get very bad initial densities (total and spin density, or spin-up and > spin-down densities), leading to difficulties in convergence and maybe even > divergence. Yet-another-issue might be bad description of the electronic > structure with the GGA's, I seem to remember that in the case of MnO2 the > GGA gives reasonable results, even if the electronic band gap is naturally > much too small (and using the smearing should help to get a convergence > anyway). > > I would myself start by trying a weakly ferromagnetic guess (for example > 'starting_magnetization(1) = 0.2' and seeing if something happens. If it > converges, or doesn't, I would then see if an anti-ferromagnetic solution > might also make sense (two types of Mn atoms in cell, etc). > > Greetings, > >apsi > > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 > > > On Wed, 5 Aug 2015, ben liew wrote: > > Dear Bahadir, >> Thanks for your comments. I will try using a lower mixing_beta and change >> the mixing_mode='local-TF'. >> >> Dear Ari Paavo Seitsonen, >> >> Thanks. I have no knowledge on the magnetism of my system. How could I >> know >> what value of starting_magnetization that I should use in my slab >> calculation? Does the starting_magnetization affect the convergence of my >> calculation? >> >> Thank you >> >> >> Best Regards, >> Ben Liew >> Ph.D Student >> Fuel Cell Institute, >> The National University of Malaysia, >> 43600 Bangi, >> Selangor, Malaysia. >> Contact no. : +6016 552 0878 >> Email : liewkien...@gmail.com >> >> On Wed, Aug 5, 2015 at 5:20 PM, Bahadır salmankurt > > >> wrote: >> Dear Ari P Seitsonen, >> I didnt know that mixing_mode='local-TF' effect initial magnetic >> moments. thanks for this. By the way, Do you know about e field >> configuration? for example, for slab + molecule systems whose atomic >> positions are in 0.5 and 0.65 along z direction , respectively, what >> must values of the emaxpos and eopreg be? >> Bests >> Bahadir >> >> 2015-08-05 10:59 GMT+03:00 Ari P Seitsonen : >> >> Dear Ben Liew, >> >> Without looking at the structure itself, adding to the >> previous comment about the algorithm for mixing, you have >> not really given any initial magnetic moments even if you >> have 'nspin = 2': The 'starting_magnetization(1) = 0.0' >> does not give any preferential spin ordering. Do you know >> something about this, is the system expected to be >> ferromagnetic, antiferromagnetic, ...? >> >> Tiny issues, I usually do the first calculation without >> the surface dipole as it makes the convergence always a >> bit trickier; and your >> 'B ~= 2 * A', but you give the same number of k points in >> both directions. (I usually tend to use smearing schemes >> where the occupations are guaranteed to be in the physical >> range of [0:1], but this is just a personal preference and >> should thus be ignored) >> >> Greetings, >> >> apsi >> >> >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=* >> =- >> Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / >> http://www.iki.fi/~apsi/ >> Ecole Normale Supérieure (ENS), Département de Chimie, >> Paris >> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 >> >> >> On Wed, 5 Aug 2015, ben liew wrote: >> >> Dear PWSCF users, >> >> Hi, I am a new user of Pwscf. I am working on >> slab calculation for pyrolusite MnO2 (110) >> surface with 3 atomic layers calculation and >> fixed bottom 2 layers and only top atomic >> layer is allowed to be relaxed. I have also >> include the dipole correction for the >> calculation to counteract with the interaction >> between slabs. However, my calculation doesn't >> seems to be converged as the scf accuracy is >> not decreasing over each iteration. Below is >> the estimated scf accuracy after hundreds of >> iterations, it is not converging >> >> estimated scf accuracy< >> 373.64728976 Ry >> estimated scf accuracy< >> 106.52177156 Ry >> estimated s
Re: [Pw_forum] (no subject)
PS Sorry, I forgot: Based on your input "outdir='/root/Desktop/out/ceo2'" I am afraid that you are running Quantum ESPRESSO with the account 'root'... This should never be done! One should only use the maintenance account for maintenance, not for running codes. -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Thu, 6 Aug 2015, Mahya Zare wrote: On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare wrote: Dear Users Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters a= 5.411A, C=15.0A, space group fm3m (225) and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not looks ok. Please help me for makes pwscf ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Convergence of relax of slab calculation
Dear Ben Liew, If one is lucky, the system might converge to the right magnetic ground state with a "random guess". Yet if the system has several local minima, or the initial guess is very far from the true magnetic ordering, one might get very bad initial densities (total and spin density, or spin-up and spin-down densities), leading to difficulties in convergence and maybe even divergence. Yet-another-issue might be bad description of the electronic structure with the GGA's, I seem to remember that in the case of MnO2 the GGA gives reasonable results, even if the electronic band gap is naturally much too small (and using the smearing should help to get a convergence anyway). I would myself start by trying a weakly ferromagnetic guess (for example 'starting_magnetization(1) = 0.2' and seeing if something happens. If it converges, or doesn't, I would then see if an anti-ferromagnetic solution might also make sense (two types of Mn atoms in cell, etc). Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Wed, 5 Aug 2015, ben liew wrote: Dear Bahadir, Thanks for your comments. I will try using a lower mixing_beta and change the mixing_mode='local-TF'. Dear Ari Paavo Seitsonen, Thanks. I have no knowledge on the magnetism of my system. How could I know what value of starting_magnetization that I should use in my slab calculation? Does the starting_magnetization affect the convergence of my calculation? Thank you Best Regards, Ben Liew Ph.D Student Fuel Cell Institute, The National University of Malaysia, 43600 Bangi, Selangor, Malaysia. Contact no. : +6016 552 0878 Email : liewkien...@gmail.com On Wed, Aug 5, 2015 at 5:20 PM, Bahadır salmankurt wrote: Dear Ari P Seitsonen, I didnt know that mixing_mode='local-TF' effect initial magnetic moments. thanks for this. By the way, Do you know about e field configuration? for example, for slab + molecule systems whose atomic positions are in 0.5 and 0.65 along z direction , respectively, what must values of the emaxpos and eopreg be? Bests Bahadir 2015-08-05 10:59 GMT+03:00 Ari P Seitsonen : Dear Ben Liew, Without looking at the structure itself, adding to the previous comment about the algorithm for mixing, you have not really given any initial magnetic moments even if you have 'nspin = 2': The 'starting_magnetization(1) = 0.0' does not give any preferential spin ordering. Do you know something about this, is the system expected to be ferromagnetic, antiferromagnetic, ...? Tiny issues, I usually do the first calculation without the surface dipole as it makes the convergence always a bit trickier; and your 'B ~= 2 * A', but you give the same number of k points in both directions. (I usually tend to use smearing schemes where the occupations are guaranteed to be in the physical range of [0:1], but this is just a personal preference and should thus be ignored) Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=* =- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 On Wed, 5 Aug 2015, ben liew wrote: Dear PWSCF users, Hi, I am a new user of Pwscf. I am working on slab calculation for pyrolusite MnO2 (110) surface with 3 atomic layers calculation and fixed bottom 2 layers and only top atomic layer is allowed to be relaxed. I have also include the dipole correction for the calculation to counteract with the interaction between slabs. However, my calculation doesn't seems to be converged as the scf accuracy is not decreasing over each iteration. Below is the estimated scf accuracy after hundreds of iterations, it is not converging estimated scf accuracy < 373.64728976 Ry estimated scf accuracy < 106.52177156 Ry estimated scf accuracy < 96.97567125 Ry estimated scf accuracy < 207.03807187 Ry estimated scf accuracy < 132.53045831 Ry estimated scf accuracy < 77.19101827 Ry estimated scf accuracy < 112.41885075 Ry estimated scf accuracy < 93.27430429 Ry estimated s
Re: [Pw_forum] (no subject)
Dear Mahya Zare, 1) Please read the instructions on how to post to this forum, in particular the part on affiliation; next, an approriate title; furthermore, please do not repost the same email several times a day: Patience :) 2) Please learn how to extract single layers from the bulk structure; personally I would say that it should not be the duty of the other people to build the system for you, in particular in this case that looks quite trivial. Is the system CeO2? I would start by constructing the bulk cell, looking at the coordinates of the atoms in a single layer and then extracting those. I can also warmly recommend calculating them with pencil and paper, later you will understand the structure, the symmetries etc much better. 3) Good Luck! :) Greetings from Sunny Montrouge, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Thu, 6 Aug 2015, Mahya Zare wrote: On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare wrote: Dear Users Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters a= 5.411A, C=15.0A, space group fm3m (225) and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not looks ok. Please help me for makes pwscf ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] (no subject)
relax.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] (no subject)
On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare wrote: > Dear Users > Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters > a=5.411A, C=15.0A, space group fm3m (225) > and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not > looks ok. Please help me for makes pwscf > > relax.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Calculation of Physical quantities using pw.x executable.
Dear all, I want someone to give me the gist of all properties that can be calculated and all physical quantities that can be obtained by using pw.x executable. I am interested in nanosystems. I have seen supercell approach written in every paper but I want to make it clear what it actually is? How do we use it for doing structural optimization of nanosystem? I expect some simple examples which can clarify the basic approach. Thank you in advance -- Sapna Bondwal Research Scholar Theoretical Chemistry Lab IIT ROORKEE ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Using -nimage with phonon at q=0
On Thu, 2015-08-06 at 14:00 +0200, Merlin Meheut wrote: > On 05/08/2015 18:50, Andrea Dal Corso wrote: > > On Wed, 2015-08-05 at 17:18 +0200, Merlin Meheut wrote: > >> Dear PWSCF users, > >> > >> I recently discovered with great interest the possibilities to > >> parallelize phonon calculations using the -nimage option of ph.x. > >> (example given in espresso-4.3.2/examples/GRID_examples). > >> > > GRID examples refer to grid splitting, meaning that you split the > > calculation using start_irr, last_irr etc. and in principle the > > calculation can run in different machines. Then you have to collect the > > files yourself to finally obtain the results. > > Sorry I mixed up both. Actually, I used -nimage (as explained in > Doc/INPUT_PH.txt of version 4.3.2), but I would like to restart with > grid splitting. > Thank you for the reference to the example. > > >> However, I had a problem when performing calculations at gamma-point: > >> for other q-points (therefore with epsil=.false. and zue=.false.) > >> everything went as planned, but with q=0 (and epsil=.true. and > >> zue=.true.), this just did not work. I took 80 processors divided into 4 > >> images, and instead of dividing the different representations into 4 > >> pools, the four groups of processors realized the same calculation, > >> computing the same representations. I killed the calculation at some > >> point (I have computed the electric fields, effective charges and 218 > >> representations out of 564). I would like now to finish the computation > >> without redoing it, and I have several questions to achieve this goal: > >> > > Are you sure that all the images made the same phonon calculations, or > > all images made the electric field calculation but the phonon modes were > > different? > > The names of the partial dynamical matrices (dynmat.1.$irr.xml) are the > same, the files (e.g. _ph0/LiClMag2-1.phsave/dynmat.1.100.xml and > _ph1/LiClMag2-1.phsave/dynmat.1.100.xml) are almost identical, and the > calculation lasted more than it should have (each of the 4 separate > images has computed more than 141 representations, which is one quarter > of the total). So as far as I understand it, all the images made > electric field calculation and started making the same phonon mode > calculations in parallel. > Thank you for reporting this. What is not supported is the option -nimage together with gamma-gamma tricks that you are using in the gamma calculation. One easy solution is to set nogg=.TRUE. in the input of the phonon if you do not need the gamma-gamma tricks to speed-up the calculation. Andrea > > In this case, since you stopped the calculation, you can only > > collect the .xml files in a single _ph0 directory and restart without > > images. The restart with images is still poorly supported. > > I would like to restart without -nimage (since it seems to fail in > this particular case), but with grid splitting. Do you think this is > presomptuous? > By the way, I had a positive experience restarting with -nimage on > another run (at q neq 0) . > > > In the last version of QE, the dielectric constant and effective charges > > are saved in the tensors.xml file in the _ph0 directory. > > Thank you very much for your help! > > Best regards, > > > -- > Merlin Méheut, Géosciences et Environnement Toulouse, > OMP, 14 avenue Edouard Belin, 31400 Toulouse, France > > phone +33 (0)5 61 33 26 17, fax +33 (0)5 61 33 25 60 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Dal CorsoTel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalco...@sissa.it ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Using -nimage with phonon at q=0
If the input file is correct? On Thu, Aug 6, 2015 at 4:30 PM, Merlin Meheut wrote: > On 05/08/2015 18:50, Andrea Dal Corso wrote: > > On Wed, 2015-08-05 at 17:18 +0200, Merlin Meheut wrote: > >> Dear PWSCF users, > >> > >> I recently discovered with great interest the possibilities to > >> parallelize phonon calculations using the -nimage option of ph.x. > >> (example given in espresso-4.3.2/examples/GRID_examples). > >> > > GRID examples refer to grid splitting, meaning that you split the > > calculation using start_irr, last_irr etc. and in principle the > > calculation can run in different machines. Then you have to collect the > > files yourself to finally obtain the results. > > Sorry I mixed up both. Actually, I used -nimage (as explained in > Doc/INPUT_PH.txt of version 4.3.2), but I would like to restart with > grid splitting. > Thank you for the reference to the example. > > >> However, I had a problem when performing calculations at gamma-point: > >> for other q-points (therefore with epsil=.false. and zue=.false.) > >> everything went as planned, but with q=0 (and epsil=.true. and > >> zue=.true.), this just did not work. I took 80 processors divided into 4 > >> images, and instead of dividing the different representations into 4 > >> pools, the four groups of processors realized the same calculation, > >> computing the same representations. I killed the calculation at some > >> point (I have computed the electric fields, effective charges and 218 > >> representations out of 564). I would like now to finish the computation > >> without redoing it, and I have several questions to achieve this goal: > >> > > Are you sure that all the images made the same phonon calculations, or > > all images made the electric field calculation but the phonon modes were > > different? > > The names of the partial dynamical matrices (dynmat.1.$irr.xml) are the > same, the files (e.g. _ph0/LiClMag2-1.phsave/dynmat.1.100.xml and > _ph1/LiClMag2-1.phsave/dynmat.1.100.xml) are almost identical, and the > calculation lasted more than it should have (each of the 4 separate > images has computed more than 141 representations, which is one quarter > of the total). So as far as I understand it, all the images made > electric field calculation and started making the same phonon mode > calculations in parallel. > > > In this case, since you stopped the calculation, you can only > > collect the .xml files in a single _ph0 directory and restart without > > images. The restart with images is still poorly supported. > > I would like to restart without -nimage (since it seems to fail in > this particular case), but with grid splitting. Do you think this is > presomptuous? > By the way, I had a positive experience restarting with -nimage on > another run (at q neq 0) . > > > In the last version of QE, the dielectric constant and effective charges > > are saved in the tensors.xml file in the _ph0 directory. > > Thank you very much for your help! > > Best regards, > > > -- > Merlin Méheut, Géosciences et Environnement Toulouse, > OMP, 14 avenue Edouard Belin, 31400 Toulouse, France > > phone +33 (0)5 61 33 26 17, fax +33 (0)5 61 33 25 60 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum relax.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Using -nimage with phonon at q=0
On 05/08/2015 18:50, Andrea Dal Corso wrote: > On Wed, 2015-08-05 at 17:18 +0200, Merlin Meheut wrote: >> Dear PWSCF users, >> >> I recently discovered with great interest the possibilities to >> parallelize phonon calculations using the -nimage option of ph.x. >> (example given in espresso-4.3.2/examples/GRID_examples). >> > GRID examples refer to grid splitting, meaning that you split the > calculation using start_irr, last_irr etc. and in principle the > calculation can run in different machines. Then you have to collect the > files yourself to finally obtain the results. Sorry I mixed up both. Actually, I used -nimage (as explained in Doc/INPUT_PH.txt of version 4.3.2), but I would like to restart with grid splitting. Thank you for the reference to the example. >> However, I had a problem when performing calculations at gamma-point: >> for other q-points (therefore with epsil=.false. and zue=.false.) >> everything went as planned, but with q=0 (and epsil=.true. and >> zue=.true.), this just did not work. I took 80 processors divided into 4 >> images, and instead of dividing the different representations into 4 >> pools, the four groups of processors realized the same calculation, >> computing the same representations. I killed the calculation at some >> point (I have computed the electric fields, effective charges and 218 >> representations out of 564). I would like now to finish the computation >> without redoing it, and I have several questions to achieve this goal: >> > Are you sure that all the images made the same phonon calculations, or > all images made the electric field calculation but the phonon modes were > different? The names of the partial dynamical matrices (dynmat.1.$irr.xml) are the same, the files (e.g. _ph0/LiClMag2-1.phsave/dynmat.1.100.xml and _ph1/LiClMag2-1.phsave/dynmat.1.100.xml) are almost identical, and the calculation lasted more than it should have (each of the 4 separate images has computed more than 141 representations, which is one quarter of the total). So as far as I understand it, all the images made electric field calculation and started making the same phonon mode calculations in parallel. > In this case, since you stopped the calculation, you can only > collect the .xml files in a single _ph0 directory and restart without > images. The restart with images is still poorly supported. I would like to restart without -nimage (since it seems to fail in this particular case), but with grid splitting. Do you think this is presomptuous? By the way, I had a positive experience restarting with -nimage on another run (at q neq 0) . > In the last version of QE, the dielectric constant and effective charges > are saved in the tensors.xml file in the _ph0 directory. Thank you very much for your help! Best regards, -- Merlin Méheut, Géosciences et Environnement Toulouse, OMP, 14 avenue Edouard Belin, 31400 Toulouse, France phone +33 (0)5 61 33 26 17, fax +33 (0)5 61 33 25 60 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] (no subject)
Dear Users Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters a=5.411A, C=15.0A, space group fm3m (225) and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not looks ok. Please help me for makes pwscf ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Sp
Dear users Is the fine structure or Zeeman effect included in QE? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum