<div dir="ltr"><font face="verdana, sans-serif">Dear Sir/Madam,</font><div><font face="courier new, monospace"> </font></div><div><font face="courier new, monospace"> </font><font face="verdana, sans-serif">I am doing SCF calculation for system (576 electrons) using the pw.x.<br>
</font></div><pre><font face="verdana, sans-serif">My system is Fe3O4(space group cc).</font></pre><pre><font face="verdana, sans-serif">Input file is</font></pre><pre><font face="verdana, sans-serif">&control</font></pre>
<pre><font face="verdana, sans-serif"> calculation='scf'</font></pre><pre><font face="verdana, sans-serif"> pseudo_dir = '/home/koushik/espresso-5.1/espresso-5.0.99/pseudo',</font></pre><pre><font face="verdana, sans-serif"> prefix='fe3o4',</font></pre>
<pre><font face="verdana, sans-serif"> /</font></pre><pre><font face="verdana, sans-serif"> &system</font></pre><pre><font face="verdana, sans-serif"> ibrav=12,celldm(1)=22.4571, celldm(2)=0.9986, celldm(3)=1.4083, celldm(4)=-0.00305,</font></pre>
<pre><font face="verdana, sans-serif"> nat=56, ntyp=3,</font></pre><pre><font face="verdana, sans-serif"> ecutwfc = 64.0, ecutrho = 512.0,</font></pre><pre><font face="verdana, sans-serif"> occupations='smearing', smearing='mp', degauss=0.02,</font></pre>
<pre><font face="verdana, sans-serif"> noncolin=.true.</font></pre><pre><font face="verdana, sans-serif"> lspinorb=.true.</font></pre><pre><font face="verdana, sans-serif"> starting_magnetization(1)= 0.5, starting_magnetization(2)=-0.5,</font></pre>
<pre><font face="verdana, sans-serif"> /</font></pre><pre><font face="verdana, sans-serif"> &electrons</font></pre><pre><font face="verdana, sans-serif"> mixing_beta = 0.1</font></pre><pre><font face="verdana, sans-serif"> /</font></pre>
<pre><font face="verdana, sans-serif">ATOMIC_SPECIES</font></pre><pre><font face="verdana, sans-serif"> Fe1 1. Fe.pbe-spn-kjpaw_psl.0.2.1.UPF</font></pre><pre><font face="verdana, sans-serif"> Fe2 1. Fe.pbe-spn-kjpaw_psl.0.2.1.UPF</font></pre>
<pre><font face="verdana, sans-serif"> O 1. O.pbe-n-kjpaw_psl.0.1.UPF</font></pre><pre><font face="verdana, sans-serif">ATOMIC_POSITIONS crystal</font></pre><pre><font face="verdana, sans-serif">Fe1 .2499 .0055 .0637</font></pre>
<pre><font face="verdana, sans-serif">Fe1 .2508 .5052 .0633</font></pre><pre><font face="verdana, sans-serif">Fe1 .2492 .2503 .1898</font></pre><pre><font face="verdana, sans-serif">Fe1 .2495 .7543 .1900</font></pre><pre>
<font face="verdana, sans-serif">Fe1 .0026 .2542 .3103</font></pre><pre><font face="verdana, sans-serif">Fe1 .9987 .7521 .3104</font></pre><pre><font face="verdana, sans-serif">Fe1 .9980 .0033 .4366</font></pre><pre><font face="verdana, sans-serif">Fe1 .0015 .5034 .4365</font></pre>
<pre><font face="verdana, sans-serif">Fe2 .1252 .2506 .0002</font></pre><pre><font face="verdana, sans-serif">Fe2 .3750 .2507 .0003</font></pre><pre><font face="verdana, sans-serif">Fe2 .6245 .2512 .0007</font></pre><pre>
<font face="verdana, sans-serif">Fe2 .8755 .2510 .0008</font></pre><pre><font face="verdana, sans-serif">Fe2 .9994 .1326 .1211</font></pre><pre><font face="verdana, sans-serif">Fe2 .0004 .3768 .1245</font></pre><pre><font face="verdana, sans-serif">Fe2 .0001 .6329 .1207</font></pre>
<pre><font face="verdana, sans-serif">Fe2 .9996 .8765 .1248</font></pre><pre><font face="verdana, sans-serif">Fe2 .1210 .0043 .2496</font></pre><pre><font face="verdana, sans-serif">Fe2 .3755 .0043 .2494</font></pre><pre>
<font face="verdana, sans-serif">Fe2 .6293 .0058 .2486</font></pre><pre><font face="verdana, sans-serif">Fe2 .8741 .0051 .2489</font></pre><pre><font face="verdana, sans-serif">Fe2 .2497 .1269 .3795</font></pre><pre><font face="verdana, sans-serif">Fe2 .2503 .3774 .3747</font></pre>
<pre><font face="verdana, sans-serif">Fe2 .2504 .6356 .3794</font></pre><pre><font face="verdana, sans-serif">Fe2 .2498 .8762 .3755</font></pre><pre><font face="verdana, sans-serif">O .0003 .1233 .0028</font></pre><pre>
<font face="verdana, sans-serif">O .0000 .6230 .0028</font></pre><pre><font face="verdana, sans-serif">O .9999 .3686 .0029</font></pre><pre><font face="verdana, sans-serif">O .9997 .8681 .0026</font></pre><pre><font face="verdana, sans-serif">O .1214 .2480 .1257</font></pre>
<pre><font face="verdana, sans-serif">O .3785 .2479 .1269</font></pre><pre><font face="verdana, sans-serif">O .1213 .7482 .1260</font></pre><pre><font face="verdana, sans-serif">O .3785 .7484 .1268</font></pre><pre>
<font face="verdana, sans-serif">O .1214 .0078 .1301</font></pre><pre><font face="verdana, sans-serif">O .1221 .5082 .1300</font></pre><pre><font face="verdana, sans-serif">O .3788 .0081 .1301</font></pre><pre><font face="verdana, sans-serif">O .3797 .5082 .1287</font></pre>
<pre><font face="verdana, sans-serif">O .0052 .1251 .2453</font></pre><pre><font face="verdana, sans-serif">O .9997 .6199 .2461</font></pre><pre><font face="verdana, sans-serif">O .9995 .3881 .2480</font></pre><pre>
<font face="verdana, sans-serif">O .0054 .8828 .2476</font></pre><pre><font face="verdana, sans-serif">O .2443 .3819 .2540</font></pre><pre><font face="verdana, sans-serif">O .2508 .8884 .2532</font></pre><pre><font face="verdana, sans-serif">O .2506 .1190 .2553</font></pre>
<pre><font face="verdana, sans-serif">O .2446 .6260 .2566</font></pre><pre><font face="verdana, sans-serif">O .1272 .0087 .3703</font></pre><pre><font face="verdana, sans-serif">O .3726 .0087 .3702</font></pre><pre>
<font face="verdana, sans-serif">O .1329 .5016 .3708</font></pre><pre><font face="verdana, sans-serif">O .3660 .5015 .3715</font></pre><pre><font face="verdana, sans-serif">O .1340 .2533 .3739</font></pre><pre><font face="verdana, sans-serif">O .3659 .2536 .3730</font></pre>
<pre><font face="verdana, sans-serif">O .1264 .7473 .3748</font></pre><pre><font face="verdana, sans-serif">O .3736 .7475 .3737</font></pre><pre><font face="verdana, sans-serif">O .2499 .3672 .4946</font></pre><pre>
<font face="verdana, sans-serif">O .2504 .8672 .4959</font></pre><pre><font face="verdana, sans-serif">O .2501 .1217 .4970</font></pre><pre><font face="verdana, sans-serif">O .2498 .6222 .4973</font></pre><pre><font face="verdana, sans-serif">K_POINTS automatic</font></pre>
<pre><font face="verdana, sans-serif">4 4 4 0 0 0</font></pre><pre><span style="color:black"><font face="verdana, sans-serif"> After some time, the error message below was written in</font></span></pre>
<p class="MsoNormal"><span style="font-size:10pt;color:black"><font face="verdana, sans-serif">my output error file.</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt;color:black"><font face="verdana, sans-serif">Image PC Routine Line Source</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt;color:black"><font face="verdana, sans-serif">pw.x
00000000006F0B1F rotate_wfc_k_ 54 rotate_wfc_k.f90</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt;color:black"><font face="verdana, sans-serif">pw.x
00000000006F0819 rotate_wfc_ 71 rotate_wfc.f90</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt;color:black"><font face="verdana, sans-serif">pw.x
000000000060388B wfcinit_ 295 wfcinit.f90</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt;color:black"><font face="verdana, sans-serif">pw.x
00000000004CD8A0 init_run_ 111 init_run.f90</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt;color:black"><font face="verdana, sans-serif">pw.x 0000000000405797 run_pwscf_ 72 run_pwscf.f90</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt;color:black"><font face="verdana, sans-serif">pw.x
0000000000405643 MAIN__ 30 pwscf.f90</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt;color:black"><font face="verdana, sans-serif">pw.x
00000000004055A6 Unknown Unknown Unknown</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt;color:black"><font face="verdana, sans-serif">libc.so.6
00002BA7EC9B6EAD Unknown Unknown Unknown</font></span></p>
<p class="MsoNormal"><font face="verdana, sans-serif"><span style="font-size:10pt;color:black">pw.x
0000000000405479 Unknown Unknown Unknown</span><span style="color:black"></span></font></p>
<p class="MsoNormal"><font face="verdana, sans-serif"> </font></p>
<p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif">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.</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif">For
compilation I used the following</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif">1. QE
ver.5.1</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif">2. Intel(R)
Core(TM) i7-3770 CPU @ 3.40GHz processor</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif">3. Linux
version 3.2.0-4-amd64 (<a href="mailto:debian-kernel@lists.debian.org">debian-kernel@lists.debian.org</a>) (gcc version 4.6.3 (Debian
4.6.3-14) #1 SMP Debian 3.2.54-2</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif">4. x86_64-Linux
Kernel architecture</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif">5. 24GB
RAM</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif">I
have installed QE through quick installation method. And I have done DOS
calculations of Fe, Cr, Si successfully using the above configurations.</font></span></p>
<p class="MsoNormal"><font face="verdana, sans-serif"><span style="font-size:10pt">Is
there any problem with my installation? My computer has more than</span><span style="font-size:10pt"> </span></font><span style="font-size:10pt"><font face="verdana, sans-serif">1core, is it
possible to rub a job without parallel connection?</font></span></p><p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif"><br></font></span></p><p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif">Thanking you, </font></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif"> Yours Faithfully,</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif"> Ankita Indra</font><font face="Courier New"></font></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif"> Junior Research Fellow</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif"> Indian Association for the Cultivation of Science</font></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><font face="verdana, sans-serif"> Kolkata, India. </font></span></p>
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