Dear Nirav, maybe you could try changing in your input (ATOMIC SPECIES and ATOMIC POSITIONS) atom 1 and atom 2 by Fe and Ni, respectively.
cheers Layla 2015-12-01 10:46 GMT+01:00 Giovanni Cantele <[email protected]>: > 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. > > 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. > > On which computer are you doing the calculation? > > Giovanni > > > On 01 Dec 2015, at 10:10, nirav msc <[email protected]> wrote: > > > > Hello everyone, > > > > Kindly reply your suggestions or any help for the said problem. > > > > Your help will be highly appreciated. > > > > > > Thanking you, > > Nirav Pandya, > > > > Ph.D. Student > > > > India > > ----- Forwarded Message ----- > > From: nirav msc <[email protected]> > > To: PWSCF Forum <[email protected]> > > Sent: Wednesday, 25 November 2015 5:59 PM > > Subject: Query during Fermi surface calculation > > > > Dear QE users and Developers, > > > > 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. > > > > 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: > > > > mpirun -np 4 pw.x -in sysname.fs_sp.in> sysname.fs_sp.out > > > > run is going to complete after approximately 20-24 hours. > > > > 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. > > > > Starting wfc are 24 randomized atomic wfcs > > > > total cpu time spent up to now is 7.1 secs > > > > per-process dynamical memory: 40.0 Mb > > > > Band Structure Calculation > > Davidson diagonalization with overlap > > > > Computing kpt #: 1 > > total cpu time spent up to now is 8.3 secs > > > > Computing kpt #: 2 > > total cpu time spent up to now is 9.9 secs > > > > Computing kpt #: 3 > > > > For your reference input file is given below: > > > > &control > > calculation='nscf' > > restart_mode='from_scratch', > > tstress = .true. > > tprnfor = .true. > > verbosity= 'high' > > prefix='Sys_name', > > wf_collect=.true., > > pseudo_dir = '/usr/share/espresso/pseudo/', > > outdir='/tmp/' > > / > > &system > > ibrav= 2, celldm(1)= 10.5615, nat=4,ntyp=2, > > ecutwfc =80, ecutrho= 800, nbnd=29 > > occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01 > > nspin=2, > > starting_magnetization(1)=0.3, starting_magnetization(2)=0.1 > > / > > &electrons > > conv_thr = 1.0d-5 > > mixing_beta = 0.1 > > / > > ATOMIC_SPECIES > > atom 1 55.845 Fe.pbe-nd-rrkjus.UPF > > atom 2 58.6934 Ni.pbe-nd-rrkjus.UPF > > ATOMIC_POSITIONS > > atom 1 0.00 0.00 0.00 > > atom 1 0.25 0.25 0.25 > > atom 1 0.50 0.50 0.50 > > atom 2 0.75 0.75 0.75 > > > > K_POINTS > > 4913 > > > > kindly provide your suggestions or corrections for the same. Your help > will be highly appreciated. > > > > Thanking you, > > Nirav Pandya, > > > > Ph.D. Student > > > > India > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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