[Pw_forum] Fw: Query during Fermi surface calculation

[nirav msc]

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_physics85 at yahoo.com>
 To: PWSCF Forum <pw_forum at 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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