<div dir="ltr"><p class="MsoNormal" style="font-family:arial,sans-serif;font-size:13px">Thank you for your kind suggestion.</p><p class="MsoNormal" style="font-family:arial,sans-serif;font-size:13px">I have taken this structure from ‘ <i><a href="http://journals.aps.org/prb/pdf/10.1103/PhysRevB.74.195115" target="_blank">http://journals.aps.org/prb/pdf/10.1103/PhysRevB.74.195115</a> </i>’ paper.</p>
<p class="MsoNormal" style="font-family:arial,sans-serif;font-size:13px"><br></p><p class="MsoNormal" style="font-family:arial,sans-serif;font-size:13px">I am just a beginner. I could not follow your suggestion. <br></p>
<p class="MsoNormal" style="font-family:arial,sans-serif;font-size:13px">Could you kindly elaborate it in a more pedagogical way.</p><p class="MsoNormal" style="font-family:arial,sans-serif;font-size:13px">Is it possible to parallelize the code in my PC, which</p>
<p class="MsoNormal" style="font-family:arial,sans-serif;font-size:13px">has eight cores.<br></p><p class="MsoNormal" style="font-family:arial,sans-serif;font-size:13px"> </p><p class="MsoNormal" style="font-family:arial,sans-serif;font-size:13px">
A kind response from you will be of great help.</p><p class="MsoNormal" style="font-family:arial,sans-serif;font-size:13px"><br></p></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Jun 23, 2014 at 2:54 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Your structure looks rather funny when visualized with xcrysden.<br>
Anyway: an estimate of memory usage is printed by the code after<br>
initialization:<br>
Largest allocated arrays est. size (Mb) dimensions<br>
Kohn-Sham Wavefunctions 2910.00 Mb ( 275592, 692)<br>
NL pseudopotentials 1446.59 Mb ( 137796, 688)<br>
Each V/rho on FFT grid 96.11 Mb ( 6298560)<br>
Each G-vector array 23.77 Mb ( 3116105)<br>
G-vector shells 5.98 Mb ( 784210)<br>
Largest temporary arrays est. size (Mb) dimensions<br>
Auxiliary wavefunctions 11639.99 Mb ( 275592, 2768)<br>
Each subspace H/S matrix 116.91 Mb ( 2768, 2768)<br>
Each <psi_i|beta_j> matrix 14.53 Mb ( 688, 2,<br>
692)<br>
Arrays for rho mixing 768.87 Mb ( 6298560, 8)<br>
<br>
Consider that by default the code now stores wavefunctions for all<br>
k-points in memory and not to disk, so add 64*2910 Mb.<br>
<br>
P.<br>
<div><div class="h5"><br>
On Sat, 2014-06-21 at 13:32 +0530, Ankita Indra wrote:<br>
> Dear Sir/Madam,<br>
><br>
> I am doing SCF calculation for system (576 electrons) using the pw.x.<br>
><br>
> My system is Fe3O4(space group cc).<br>
> Input file is<br>
> &control<br>
> calculation='scf'<br>
> pseudo_dir = '/home/koushik/espresso-5.1/espresso-5.0.99/pseudo',<br>
> prefix='fe3o4',<br>
> /<br>
> &system<br>
> ibrav=12,celldm(1)=22.4571, celldm(2)=0.9986, celldm(3)=1.4083, celldm(4)=-0.00305,<br>
> nat=56, ntyp=3,<br>
> ecutwfc = 64.0, ecutrho = 512.0,<br>
> occupations='smearing', smearing='mp', degauss=0.02,<br>
> noncolin=.true.<br>
> lspinorb=.true.<br>
> starting_magnetization(1)= 0.5, starting_magnetization(2)=-0.5,<br>
> /<br>
> &electrons<br>
> mixing_beta = 0.1<br>
> /<br>
> ATOMIC_SPECIES<br>
> Fe1 1. Fe.pbe-spn-kjpaw_psl.0.2.1.UPF<br>
> Fe2 1. Fe.pbe-spn-kjpaw_psl.0.2.1.UPF<br>
> O 1. O.pbe-n-kjpaw_psl.0.1.UPF<br>
> ATOMIC_POSITIONS crystal<br>
> Fe1 .2499 .0055 .0637<br>
> Fe1 .2508 .5052 .0633<br>
> Fe1 .2492 .2503 .1898<br>
> Fe1 .2495 .7543 .1900<br>
> Fe1 .0026 .2542 .3103<br>
> Fe1 .9987 .7521 .3104<br>
> Fe1 .9980 .0033 .4366<br>
> Fe1 .0015 .5034 .4365<br>
> Fe2 .1252 .2506 .0002<br>
> Fe2 .3750 .2507 .0003<br>
> Fe2 .6245 .2512 .0007<br>
> Fe2 .8755 .2510 .0008<br>
> Fe2 .9994 .1326 .1211<br>
> Fe2 .0004 .3768 .1245<br>
> Fe2 .0001 .6329 .1207<br>
> Fe2 .9996 .8765 .1248<br>
> Fe2 .1210 .0043 .2496<br>
> Fe2 .3755 .0043 .2494<br>
> Fe2 .6293 .0058 .2486<br>
> Fe2 .8741 .0051 .2489<br>
> Fe2 .2497 .1269 .3795<br>
> Fe2 .2503 .3774 .3747<br>
> Fe2 .2504 .6356 .3794<br>
> Fe2 .2498 .8762 .3755<br>
> O .0003 .1233 .0028<br>
> O .0000 .6230 .0028<br>
> O .9999 .3686 .0029<br>
> O .9997 .8681 .0026<br>
> O .1214 .2480 .1257<br>
> O .3785 .2479 .1269<br>
> O .1213 .7482 .1260<br>
> O .3785 .7484 .1268<br>
> O .1214 .0078 .1301<br>
> O .1221 .5082 .1300<br>
> O .3788 .0081 .1301<br>
> O .3797 .5082 .1287<br>
> O .0052 .1251 .2453<br>
> O .9997 .6199 .2461<br>
> O .9995 .3881 .2480<br>
> O .0054 .8828 .2476<br>
> O .2443 .3819 .2540<br>
> O .2508 .8884 .2532<br>
> O .2506 .1190 .2553<br>
> O .2446 .6260 .2566<br>
> O .1272 .0087 .3703<br>
> O .3726 .0087 .3702<br>
> O .1329 .5016 .3708<br>
> O .3660 .5015 .3715<br>
> O .1340 .2533 .3739<br>
> O .3659 .2536 .3730<br>
> O .1264 .7473 .3748<br>
> O .3736 .7475 .3737<br>
> O .2499 .3672 .4946<br>
> O .2504 .8672 .4959<br>
> O .2501 .1217 .4970<br>
> O .2498 .6222 .4973<br>
> K_POINTS automatic<br>
> 4 4 4 0 0 0<br>
> After some time, the error message below was written in<br>
><br>
> my output error file.<br>
><br>
> Image PC Routine<br>
> Line Source<br>
><br>
> pw.x 00000000006F0B1F rotate_wfc_k_ 54<br>
> rotate_wfc_k.f90<br>
><br>
> pw.x 00000000006F0819 rotate_wfc_ 71<br>
> rotate_wfc.f90<br>
><br>
> pw.x 000000000060388B wfcinit_ 295<br>
> wfcinit.f90<br>
><br>
> pw.x 00000000004CD8A0 init_run_ 111<br>
> init_run.f90<br>
><br>
> pw.x 0000000000405797 run_pwscf_ 72<br>
> run_pwscf.f90<br>
><br>
> pw.x 0000000000405643 MAIN__ 30<br>
> pwscf.f90<br>
><br>
> pw.x 00000000004055A6 Unknown Unknown<br>
> Unknown<br>
><br>
> libc.so.6 00002BA7EC9B6EAD Unknown Unknown<br>
> Unknown<br>
><br>
> pw.x 0000000000405479 Unknown Unknown<br>
> Unknown<br>
><br>
><br>
><br>
> Apart from that, whenever I run a job (with high electron number) it<br>
> takes a very long time to converge and consumes a very high memory<br>
> space.<br>
><br>
> For compilation I used the following<br>
><br>
> 1. QE ver.5.1<br>
><br>
> 2. Intel(R) Core(TM) i7-3770 CPU @ 3.40GHz processor<br>
><br>
> 3. Linux version 3.2.0-4-amd64 (<a href="mailto:debian-kernel@lists.debian.org">debian-kernel@lists.debian.org</a>) (gcc<br>
> version 4.6.3 (Debian 4.6.3-14) #1 SMP Debian 3.2.54-2<br>
><br>
> 4. x86_64-Linux Kernel architecture<br>
><br>
> 5. 24GB RAM<br>
><br>
> I have installed QE through quick installation method. And I have done<br>
> DOS calculations of Fe, Cr, Si successfully using the above<br>
> configurations.<br>
><br>
> Is there any problem with my installation? My computer has more than<br>
> 1core, is it possible to rub a job without parallel connection?<br>
><br>
><br>
> Thanking you,<br>
><br>
><br>
> Yours Faithfully,<br>
><br>
><br>
> Ankita Indra<br>
><br>
><br>
> Junior Research<br>
> Fellow<br>
><br>
><br>
> Indian Association for the Cultivation of Science<br>
><br>
><br>
> Kolkata, India.<br>
><br>
><br>
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</blockquote></div><br></div>