Thank you for your kind suggestion. I have taken this structure from ? *http://journals.aps.org/prb/pdf/10.1103/PhysRevB.74.195115 <http://journals.aps.org/prb/pdf/10.1103/PhysRevB.74.195115> *? paper.
I am just a beginner. I could not follow your suggestion. Could you kindly elaborate it in a more pedagogical way. Is it possible to parallelize the code in my PC, which has eight cores. A kind response from you will be of great help. On Mon, Jun 23, 2014 at 2:54 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote: > Your structure looks rather funny when visualized with xcrysden. > Anyway: an estimate of memory usage is printed by the code after > initialization: > Largest allocated arrays est. size (Mb) dimensions > Kohn-Sham Wavefunctions 2910.00 Mb ( 275592, 692) > NL pseudopotentials 1446.59 Mb ( 137796, 688) > Each V/rho on FFT grid 96.11 Mb ( 6298560) > Each G-vector array 23.77 Mb ( 3116105) > G-vector shells 5.98 Mb ( 784210) > Largest temporary arrays est. size (Mb) dimensions > Auxiliary wavefunctions 11639.99 Mb ( 275592, 2768) > Each subspace H/S matrix 116.91 Mb ( 2768, 2768) > Each <psi_i|beta_j> matrix 14.53 Mb ( 688, 2, > 692) > Arrays for rho mixing 768.87 Mb ( 6298560, 8) > > Consider that by default the code now stores wavefunctions for all > k-points in memory and not to disk, so add 64*2910 Mb. > > P. > > On Sat, 2014-06-21 at 13:32 +0530, Ankita Indra wrote: > > Dear Sir/Madam, > > > > I am doing SCF calculation for system (576 electrons) using the pw.x. > > > > My system is Fe3O4(space group cc). > > Input file is > > &control > > calculation='scf' > > pseudo_dir = '/home/koushik/espresso-5.1/espresso-5.0.99/pseudo', > > prefix='fe3o4', > > / > > &system > > ibrav=12,celldm(1)=22.4571, celldm(2)=0.9986, celldm(3)=1.4083, > celldm(4)=-0.00305, > > nat=56, ntyp=3, > > ecutwfc = 64.0, ecutrho = 512.0, > > occupations='smearing', smearing='mp', degauss=0.02, > > noncolin=.true. > > lspinorb=.true. > > starting_magnetization(1)= 0.5, starting_magnetization(2)=-0.5, > > / > > &electrons > > mixing_beta = 0.1 > > / > > ATOMIC_SPECIES > > Fe1 1. Fe.pbe-spn-kjpaw_psl.0.2.1.UPF > > Fe2 1. Fe.pbe-spn-kjpaw_psl.0.2.1.UPF > > O 1. O.pbe-n-kjpaw_psl.0.1.UPF > > ATOMIC_POSITIONS crystal > > Fe1 .2499 .0055 .0637 > > Fe1 .2508 .5052 .0633 > > Fe1 .2492 .2503 .1898 > > Fe1 .2495 .7543 .1900 > > Fe1 .0026 .2542 .3103 > > Fe1 .9987 .7521 .3104 > > Fe1 .9980 .0033 .4366 > > Fe1 .0015 .5034 .4365 > > Fe2 .1252 .2506 .0002 > > Fe2 .3750 .2507 .0003 > > Fe2 .6245 .2512 .0007 > > Fe2 .8755 .2510 .0008 > > Fe2 .9994 .1326 .1211 > > Fe2 .0004 .3768 .1245 > > Fe2 .0001 .6329 .1207 > > Fe2 .9996 .8765 .1248 > > Fe2 .1210 .0043 .2496 > > Fe2 .3755 .0043 .2494 > > Fe2 .6293 .0058 .2486 > > Fe2 .8741 .0051 .2489 > > Fe2 .2497 .1269 .3795 > > Fe2 .2503 .3774 .3747 > > Fe2 .2504 .6356 .3794 > > Fe2 .2498 .8762 .3755 > > O .0003 .1233 .0028 > > O .0000 .6230 .0028 > > O .9999 .3686 .0029 > > O .9997 .8681 .0026 > > O .1214 .2480 .1257 > > O .3785 .2479 .1269 > > O .1213 .7482 .1260 > > O .3785 .7484 .1268 > > O .1214 .0078 .1301 > > O .1221 .5082 .1300 > > O .3788 .0081 .1301 > > O .3797 .5082 .1287 > > O .0052 .1251 .2453 > > O .9997 .6199 .2461 > > O .9995 .3881 .2480 > > O .0054 .8828 .2476 > > O .2443 .3819 .2540 > > O .2508 .8884 .2532 > > O .2506 .1190 .2553 > > O .2446 .6260 .2566 > > O .1272 .0087 .3703 > > O .3726 .0087 .3702 > > O .1329 .5016 .3708 > > O .3660 .5015 .3715 > > O .1340 .2533 .3739 > > O .3659 .2536 .3730 > > O .1264 .7473 .3748 > > O .3736 .7475 .3737 > > O .2499 .3672 .4946 > > O .2504 .8672 .4959 > > O .2501 .1217 .4970 > > O .2498 .6222 .4973 > > K_POINTS automatic > > 4 4 4 0 0 0 > > After some time, the error message below was written in > > > > my output error file. > > > > Image PC Routine > > Line Source > > > > pw.x 00000000006F0B1F rotate_wfc_k_ 54 > > rotate_wfc_k.f90 > > > > pw.x 00000000006F0819 rotate_wfc_ 71 > > rotate_wfc.f90 > > > > pw.x 000000000060388B wfcinit_ 295 > > wfcinit.f90 > > > > pw.x 00000000004CD8A0 init_run_ 111 > > init_run.f90 > > > > pw.x 0000000000405797 run_pwscf_ 72 > > run_pwscf.f90 > > > > pw.x 0000000000405643 MAIN__ 30 > > pwscf.f90 > > > > pw.x 00000000004055A6 Unknown Unknown > > Unknown > > > > libc.so.6 00002BA7EC9B6EAD Unknown Unknown > > Unknown > > > > pw.x 0000000000405479 Unknown Unknown > > Unknown > > > > > > > > Apart from that, whenever I run a job (with high electron number) it > > takes a very long time to converge and consumes a very high memory > > space. > > > > For compilation I used the following > > > > 1. QE ver.5.1 > > > > 2. Intel(R) Core(TM) i7-3770 CPU @ 3.40GHz processor > > > > 3. Linux version 3.2.0-4-amd64 (debian-kernel at lists.debian.org) (gcc > > version 4.6.3 (Debian 4.6.3-14) #1 SMP Debian 3.2.54-2 > > > > 4. x86_64-Linux Kernel architecture > > > > 5. 24GB RAM > > > > I have installed QE through quick installation method. And I have done > > DOS calculations of Fe, Cr, Si successfully using the above > > configurations. > > > > Is there any problem with my installation? My computer has more than > > 1core, is it possible to rub a job without parallel connection? > > > > > > Thanking you, > > > > > > Yours Faithfully, > > > > > > Ankita Indra > > > > > > Junior Research > > Fellow > > > > > > Indian Association for the Cultivation of Science > > > > > > Kolkata, India. > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > 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/20140625/aa3c8a8f/attachment.html
