<html><head></head><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1448960191771_11359">Hello everyone,</div><div id="yui_3_16_0_1_1448960191771_11369"><br></div><div id="yui_3_16_0_1_1448960191771_11371">Kindly reply your suggestions or any help for the said problem.</div><div id="yui_3_16_0_1_1448960191771_11455"><br></div><div id="yui_3_16_0_1_1448960191771_11458" dir="ltr">Your help will be highly appreciated.</div><div id="yui_3_16_0_1_1448960191771_11451"><br></div><div id="yui_3_16_0_1_1448960191771_11261"> </div>Thanking you,
<br class="" id="yui_3_16_0_1_1448960191771_11300">Nirav Pandya,
<br class="" id="yui_3_16_0_1_1448960191771_11302"><div class="" id="yiv3574980784yui_3_16_0_1_1448451846170_3636"><br class="" id="yui_3_16_0_1_1448960191771_11305"></div><div class="" id="yiv3574980784yui_3_16_0_1_1448451846170_3635">Ph.D. Student</div><div class="" id="yiv3574980784yui_3_16_0_1_1448451846170_3732"><br class="" id="yui_3_16_0_1_1448960191771_11309"></div><div id="yui_3_16_0_1_1448960191771_11311" dir="ltr">India </div><div id="yui_3_16_0_1_1448960191771_11273" style="font-family: verdana, helvetica, sans-serif; font-size: 16px;"> <div id="yui_3_16_0_1_1448960191771_11272" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div id="yui_3_16_0_1_1448960191771_11298" dir="ltr"> ----- Forwarded Message -----<br> <font id="yui_3_16_0_1_1448960191771_11459" face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> nirav msc <nirav_physics85@yahoo.com><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> Wednesday, 25 November 2015 5:59 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Query during Fermi surface calculation<br> </font> </div> <div id="yui_3_16_0_1_1448960191771_11271" class="y_msg_container"><br><div id="yiv3574980784"><div id="yui_3_16_0_1_1448960191771_11270"><div id="yui_3_16_0_1_1448960191771_11269" style="color:#000;background-color:#fff;font-family:verdana, helvetica, sans-serif;font-size:16px;"><div dir="ltr" id="yiv3574980784yui_3_16_0_1_1448451846170_3512"><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541">Dear QE users and Developers,</span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_3542" dir="ltr"><br><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541"></span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_3554" dir="ltr"><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541">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></span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_3730" dir="ltr"><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541"><br></span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_3731" dir="ltr"><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541">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></span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_3762" dir="ltr"><br><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541"></span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_3741" dir="ltr"><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541">mpirun -np 4 pw.x -in sysname.fs_sp.in> sysname.fs_sp.out</span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_3775" dir="ltr"><br><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541"></span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_4924" dir="ltr"><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541">run is going to complete after approximately 20-24 hours.</span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_5081" dir="ltr"><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541"><br></span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_5077" dir="ltr"><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541"> 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.</span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_5016" dir="ltr"><br><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541"></span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_5047" dir="ltr"><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541"><b id="yiv3574980784yui_3_16_0_1_1448451846170_5169">Starting wfc are 24 randomized atomic wfcs<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5018"><br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5020"> total cpu time spent up to now is 7.1 secs<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5022"><br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5024"> per-process dynamical memory: 40.0 Mb<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5026"><br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5028"> Band Structure Calculation<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5030"> Davidson diagonalization with overlap<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5032"><br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5034"> Computing kpt #: 1<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5036"> total cpu time spent up to now is 8.3 secs<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5038"><br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5040"> Computing kpt #: 2<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5042"> total cpu time spent up to now is 9.9 secs<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5044"><br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5046"> Computing kpt #: 3</b></span></div><div dir="ltr"><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541"><b id="yiv3574980784yui_3_16_0_1_1448451846170_5169"><br></b></span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_5286" dir="ltr">For your reference input file is given below:</div><div id="yiv3574980784yui_3_16_0_1_1448451846170_5288" dir="ltr"><br></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_5248" dir="ltr">&control<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5185"> calculation='nscf'<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5187"> restart_mode='from_scratch',<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5189"> tstress = .true.<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5191"> tprnfor = .true.<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5193"> verbosity= 'high'<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5195"> prefix='Sys_name',<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5197"> wf_collect=.true.,<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5199"> pseudo_dir = '/usr/share/espresso/pseudo/',<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5201"> outdir='/tmp/'<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5203"> /<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5205"> &system<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5207"> ibrav= 2, celldm(1)= 10.5615, nat=4,ntyp=2,<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5209"> ecutwfc =80, ecutrho= 800, nbnd=29<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5211"> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5213"> nspin=2,<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5215"> starting_magnetization(1)=0.3, starting_magnetization(2)=0.1<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5217"> /<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5219"> &electrons<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5221"> conv_thr = 1.0d-5<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5223"> mixing_beta = 0.1<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5225"> /<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5227">ATOMIC_SPECIES<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5229"> atom 1 55.845 Fe.pbe-nd-rrkjus.UPF<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5231"> atom 2 58.6934 Ni.pbe-nd-rrkjus.UPF<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5233">ATOMIC_POSITIONS <br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5235">atom 1 0.00 0.00 0.00 <br></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_5254" dir="ltr">atom 1 0.25 0.25 0.25 <br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5239">atom 1 0.50 0.50 0.50<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5241">atom 2 0.75 0.75 0.75<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5243"><br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5245">K_POINTS<br class="yiv3574980784" id="yiv3574980784yui_3_16_0_1_1448451846170_5247">4913</div><div id="yiv3574980784yui_3_16_0_1_1448451846170_5310" dir="ltr"><br></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_5114" dir="ltr">kindly provide your suggestions or corrections for the same. Your help will be highly appreciated.</div><div id="yiv3574980784yui_3_16_0_1_1448451846170_5323" dir="ltr"><br><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541"></span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_5092" dir="ltr"><span id="yiv3574980784yui_3_16_0_1_1448451846170_3541"></span></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_3483" class="yiv3574980784signature">Thanking you,
<br>Nirav Pandya,
<br><div id="yiv3574980784yui_3_16_0_1_1448451846170_3636"><br></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_3635">Ph.D. Student</div><div id="yiv3574980784yui_3_16_0_1_1448451846170_3732"><br></div><div id="yiv3574980784yui_3_16_0_1_1448451846170_3634">India<br></div></div></div></div></div><br><br></div> </div> </div></div></body></html>