[QE-users] Dear QE experts
Satyasiban Dash ph19d005
ph19d005 at smail.iitm.ac.in
Tue Jul 21 18:48:31 CEST 2020
please let me know what i am doing wrong
&CONTROL
title = 'band structure of Al' ,
calculation = 'bands',
restart_mode = 'from_scratch' ,
outdir = './out' ,
pseudo_dir = './' ,
prefix = 'al' ,
verbosity = 'default',
/
&SYSTEM
ibrav = 2,
celldm(1) = 7.5000000000,
nat = 1,
ntyp = 1,
ecutwfc = 15.0000000000,
nosym = .false. ,
nbnd = 8,
! occupations = 'smearing',
! smearing = 'gaussian',
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98000 Al.pbe-nl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS alat
Al 0.000000000 0.000000000 0.000000000
K_POINTS {crystal_b}
9
0 0 0 10 gG
0 0 -4 10 L
-3 -3 -6 10 K
-4 -2 -6 10 W
-4 0 -4 10 X
-2 2 -4 10 W
-3 0 3 10 K
0 0 -4 10 L
0 0 0 10 gG
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine fft_type_set (7):
inconsistent number of sticks
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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