[Pw_forum] Strange error out of scf calculation
jibiaoli
jibiaoli at foxmail.com
Wed Jan 10 13:18:18 CET 2018
Dear All,
I try to do a scf calculation using pw.x, but got a strange error (below) that puzzled me the whole afternoon. Could anyone point out what wrong with the input file? Thanks a lot.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from read_namelists : error # 18
bad line in namelist &control: "prefix = 'ZnS'," (error could be in the previous line)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Jibiao Li
Yangtze Normal University, China
&CONTROL
calculation = 'scf',
prefix = 'ZnS',
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = "/home/bmllzr/codes/pseudo/",
nstep = 100 ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 7.1928551712,
celldm(3) = 1.6400783135,
nat=4,
ntyp=2,
ecutwfc=80,
/
&ELECTRONS
conv_thr = 1.D-12,
/
ATOMIC_SPECIES
S 32.066 S.pbe-van_bm.UPF
Zn 65.409 Zn.pbe-van.UPF
ATOMIC_POSITIONS crystal
S 0.333333333 0.666666667 0.374653315
S -0.333333333 -0.666666667 0.874653315
Zn 0.333333333 0.666666667 0.000346685
Zn -0.333333333 -0.666666667 0.500346685
K_POINTS automatic
16 16 16 0 0 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180110/aaee0f42/attachment.html>
More information about the users
mailing list