[QE-users] QE-6.1: problem with fs.x - from fill_fs_grid : error, cannot locate k point
Pacome NGUIMEYA
pacome.nguimeya at gmail.com
Wed Mar 20 16:35:36 CET 2019
Hi all,
I tried to calculate the Fermi surface using the code fs.x but it
crashed and I got this error message
task # 0
from fill_fs_grid : error # 23
cannot locate k point
Before running that code, I ran the scf calculation followed by the
nscf calculation. I referred to the example on page 29 of this
tutorial: qs3.mit.edu/images/pdf/tutorial_Giustino_full.pdf
Here is my input files:
nscf input file
&CONTROL
calculation = 'bands',
prefix = 'TaAs',
restart_mode = 'from_scratch',
pseudo_dir = ./,
outdir = ./,
tot_conv_thr = 1.0e-5,
wf_collect = .true.
/
&SYSTEM
ibrav = 7,
A = 3.4348002616,
B = 3.4348002616,
C = 11.641,
cosAB = 0,
cosAC = 0,
cosBC = 0,
nat = 8,
ntyp = 2,
nbnd = 80,
ecutwfc = 65,
ecutrho = 400,
occupations = 'smearing',
smearing = 'M-P',
degauss = 0.013
/
&ELECTRONS
conv_thr = 1.0e-11,
mixing_mode = 'plain',
mixing_beta = 0.7,
diagonalization = 'cg'
/
ATOMIC_SPECIES
Ta 180.94788 Ta.pbe-spn-kjpaw_psl.0.2.UPF
As 74.9216 As.pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS {crystal}
Ta -0.137784846 0.110410268 0.125988249
Ta 0.748250853 0.388255773 0.442367965
Ta -0.521817799 0.917754893 0.465744085
Ta 0.376400965 0.164414542 0.788170906
As 0.337707830 -0.277978662 0.272834129
As 0.459104183 0.367531733 0.987644397
As -0.109154260 0.533478473 0.655968482
As 0.847293075 -0.203867020 -0.070718228
K_POINTS {automatic}
09 09 01 0 0 0
fs.x input file
&fermi
prefix = 'TaAs',
outdir = ./,
/
What could be the problem?
Thanks
Pacome
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