[Pw_forum] Query during Fermi surface calculation
nirav_physics85 at yahoo.com
Wed Nov 25 13:29:11 CET 2015
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:
tstress = .true.
tprnfor = .true.
pseudo_dir = '/usr/share/espresso/pseudo/',
ibrav= 2, celldm(1)= 10.5615, nat=4,ntyp=2,
ecutwfc =80, ecutrho= 800, nbnd=29
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01
conv_thr = 1.0d-5
mixing_beta = 0.1
atom 1 55.845 Fe.pbe-nd-rrkjus.UPF
atom 2 58.6934 Ni.pbe-nd-rrkjus.UPF
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
kindly provide your suggestions or corrections for the same. Your help will be highly appreciated.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users