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 <nirav_physic...@yahoo.com> To: PWSCF Forum <pw_forum@pwscf.org> 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
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