<html><head></head><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:16px"><div dir="ltr" id="yui_3_16_0_1_1448976782991_12614">Dear Giovanni,</div><div id="yui_3_16_0_1_1448976782991_12738" dir="ltr"><br></div><div id="yui_3_16_0_1_1448976782991_12817" dir="ltr">I am running my calculation using i3 processor in Ubuntu 14.04.</div><div id="yui_3_16_0_1_1448976782991_12882" dir="ltr"><br></div><div id="yui_3_16_0_1_1448976782991_12913" dir="ltr">Thanks for your reply<br></div><div id="yui_3_16_0_1_1448976782991_12735" dir="ltr"><br></div><div id="yui_3_16_0_1_1448976782991_12733" dir="ltr"><br></div><div id="yui_3_16_0_1_1448976782991_12864" dir="ltr"><br></div><div id="yui_3_16_0_1_1448976782991_12732" dir="ltr">Thanking you, <br class="" id="yui_3_16_0_1_1448976782991_12619" clear="none">Nirav Pandya, <br class="" id="yui_3_16_0_1_1448976782991_12621" clear="none"></div><div id="yui_3_16_0_1_1448976782991_12648" dir="ltr"><br></div><div id="yui_3_16_0_1_1448976782991_12651" dir="ltr"> Ph.D. Student<br class="" id="yui_3_16_0_1_1448976782991_12625" clear="none"> <br class="" id="yui_3_16_0_1_1448976782991_12627" clear="none"> India</div><div id="yui_3_16_0_1_1448976782991_12592"> </div> <div id="yui_3_16_0_1_1448976782991_12598" style="font-family: verdana, helvetica, sans-serif; font-size: 16px;"> <div id="yui_3_16_0_1_1448976782991_12597" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div id="yui_3_16_0_1_1448976782991_12596" dir="ltr"> <hr size="1"> <font id="yui_3_16_0_1_1448976782991_12920" face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> Giovanni Cantele <giovanni.cantele@spin.cnr.it><br> <b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, 1 December 2015 3:16 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] Fw: Query during Fermi surface calculation<br> </font> </div> <div id="yui_3_16_0_1_1448976782991_12604" class="y_msg_container"><br>If your output file(s) do not show any error message, it looks like an error (to much memory used? wall clock limit exceeded in the case you use a queuing program? …) coming from the operating system, not from QE.<br clear="none"><br clear="none">Usually, when you just find the output cut at some point with no apparent reason, it is not du to QE failure. Difficult to say more without further information. <br clear="none"><br clear="none">On which computer are you doing the calculation?<br clear="none"><br clear="none">Giovanni<br clear="none"><div class="qtdSeparateBR"><br><br></div><div class="yqt0054055573" id="yqtfd80165"><br clear="none">> On 01 Dec 2015, at 10:10, nirav msc <<a shape="rect" ymailto="mailto:nirav_physics85@yahoo.com" href="mailto:nirav_physics85@yahoo.com">nirav_physics85@yahoo.com</a>> wrote:<br clear="none">> <br clear="none">> Hello everyone,<br clear="none">> <br clear="none">> Kindly reply your suggestions or any help for the said problem.<br clear="none">> <br clear="none">> Your help will be highly appreciated.<br clear="none">> <br clear="none">> <br clear="none">> Thanking you, <br clear="none">> Nirav Pandya, <br clear="none">> <br clear="none">> Ph.D. Student<br clear="none">> <br clear="none">> India<br clear="none">> ----- Forwarded Message -----<br clear="none">> From: nirav msc <<a shape="rect" ymailto="mailto:nirav_physics85@yahoo.com" href="mailto:nirav_physics85@yahoo.com">nirav_physics85@yahoo.com</a>><br clear="none">> To: PWSCF Forum <<a shape="rect" ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>> <br clear="none">> Sent: Wednesday, 25 November 2015 5:59 PM<br clear="none">> Subject: Query during Fermi surface calculation<br clear="none">> <br clear="none">> Dear QE users and Developers,<br clear="none">> <br clear="none">> I am trying to calculate the fermi surface for my system by following the steps mentioned in example 8. I am using esspresso 5.0.2. <br clear="none">> <br clear="none">> First I have done scf calculation, then generates the k-points by kvecs_FS.x for preparing input file for nscf calculation and then run the nscf calculation by preparing Sysname.fs_sp.in as below:<br clear="none">> <br clear="none">> mpirun -np 4 pw.x -in sysname.fs_sp.in> sysname.fs_sp.out<br clear="none">> <br clear="none">> run is going to complete after approximately 20-24 hours.<br clear="none">> <br clear="none">> I am not getting any error but output file sysname.fs_sp.out does not provide band calculation for all the k-points and it stops. it does not provide any band energies and occupation number. last part of the output file is given below.<br clear="none">> <br clear="none">> Starting wfc are 24 randomized atomic wfcs<br clear="none">> <br clear="none">> total cpu time spent up to now is 7.1 secs<br clear="none">> <br clear="none">> per-process dynamical memory: 40.0 Mb<br clear="none">> <br clear="none">> Band Structure Calculation<br clear="none">> Davidson diagonalization with overlap<br clear="none">> <br clear="none">> Computing kpt #: 1<br clear="none">> total cpu time spent up to now is 8.3 secs<br clear="none">> <br clear="none">> Computing kpt #: 2<br clear="none">> total cpu time spent up to now is 9.9 secs<br clear="none">> <br clear="none">> Computing kpt #: 3<br clear="none">> <br clear="none">> For your reference input file is given below:<br clear="none">> <br clear="none">> &control<br clear="none">> calculation='nscf'<br clear="none">> restart_mode='from_scratch',<br clear="none">> tstress = .true.<br clear="none">> tprnfor = .true.<br clear="none">> verbosity= 'high'<br clear="none">> prefix='Sys_name',<br clear="none">> wf_collect=.true.,<br clear="none">> pseudo_dir = '/usr/share/espresso/pseudo/',<br clear="none">> outdir='/tmp/'<br clear="none">> /<br clear="none">> &system<br clear="none">> ibrav= 2, celldm(1)= 10.5615, nat=4,ntyp=2,<br clear="none">> ecutwfc =80, ecutrho= 800, nbnd=29<br clear="none">> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01<br clear="none">> nspin=2,<br clear="none">> starting_magnetization(1)=0.3, starting_magnetization(2)=0.1<br clear="none">> /<br clear="none">> &electrons<br clear="none">> conv_thr = 1.0d-5<br clear="none">> mixing_beta = 0.1<br clear="none">> /<br clear="none">> ATOMIC_SPECIES<br clear="none">> atom 1 55.845 Fe.pbe-nd-rrkjus.UPF<br clear="none">> atom 2 58.6934 Ni.pbe-nd-rrkjus.UPF<br clear="none">> ATOMIC_POSITIONS <br clear="none">> atom 1 0.00 0.00 0.00 <br clear="none">> atom 1 0.25 0.25 0.25 <br clear="none">> atom 1 0.50 0.50 0.50<br clear="none">> atom 2 0.75 0.75 0.75<br clear="none">> <br clear="none">> K_POINTS<br clear="none">> 4913<br clear="none">> <br clear="none">> kindly provide your suggestions or corrections for the same. Your help will be highly appreciated.<br clear="none">> <br clear="none">> Thanking you, <br clear="none">> Nirav Pandya, <br clear="none">> <br clear="none">> Ph.D. Student<br clear="none">> <br clear="none">> India</div><br clear="none">> <br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Pw_forum mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br clear="none">> <a shape="rect" href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br clear="none"><br clear="none">-- <br clear="none"><br clear="none">Giovanni Cantele, PhD<br clear="none">CNR-SPIN<br clear="none">c/o Dipartimento di Fisica<br clear="none">Universita' di Napoli "Federico II"<br clear="none">Complesso Universitario M. S. Angelo - Ed. 6<br clear="none">Via Cintia, I-80126, Napoli, Italy<br clear="none">e-mail: <a shape="rect" ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br clear="none">Phone: +39 081 676910<br clear="none">Skype contact: giocan74<br clear="none"><br clear="none">ResearcherID: <a shape="rect" href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br clear="none">Web page: <a shape="rect" href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a><br clear="none"><br clear="none"><br clear="none"><br clear="none">_______________________________________________<br clear="none">Pw_forum mailing list<br clear="none"><a shape="rect" ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br clear="none"><a shape="rect" href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br></div> </div> </div></div></body></html>