Dear all,
I need help in understanding what I am doing wrong. I am using the version
5.4.0 to make scf calculations for ZnO. I do not get errors when I use the
default ATOMIC_POSITIONS option. I also do not get errors when use the
crystal option. However, I get this error when I try to use the crystal_sg
option for ATOMIC_POSITIONS:
Error in routine read_cards (1):
unexpected number of columns in ATOMIC_POSITIONS
This is my input file:
&CONTROL
calculation = 'scf',
title = 'ZnO',
restart_mode ='from_scratch',
/
&SYSTEM
ibrav= 4,
a = 3.24986,
b = 3.24986,
c = 5.20662,
cosab = 120,
cosac = 90,
cosbc = 90,
nat = 2,
ntyp = 2,
ecutwfc = 30.0,
space_group = 186
occupations = 'fixed',
/
&ELECTRONS
diagonalization = 'david'
/
ATOMIC_SPECIES
Zn 65.38 Zn.pz-van_ak.UPF
O 15.99 O.pz-van_ak.UPF
ATOMIC_POSITIONS {crystal_sg}
Zn 2b 0.3333 0.6667 0.0
O 2b 0.3333 0.6667 0.3825
K_POINTS {automatic}
4 4 4 0 0 0
Sincerely,
Dae Kwang Jun
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