Dear QE users,
I get an error " Error in routine smallgk (1):
Not a group"
while running bands.x. How to resolve this error? What is the cause of
this error?
I am sharing my scf.in file :
&CONTROL
calculation = 'scf'
prefix = 'GaS-GaSe'
pseudo_dir = '/hpc/phd/jkmodi22/pseudopot//',
tefield=.false. ,
dipfield=.false. ,
outdir = './output/'
disk_io = 'low'
tprnfor=.true.
tstress=.true.
/
&SYSTEM
ibrav=0
celldm(1)=1.889725989
nat= 8
ntyp= 3
ecutwfc= 50
ecutrho= 500
vdw_corr=dft-d
occupations='smearing'
degauss=0.01
smearing='gaussian'
edir = 3
emaxpos = 0.9
eopreg = 0.1
eamp = 0
/
&ELECTRONS
conv_thr = 1.D-8
mixing_beta = 0.5D0
/
K_POINTS automatic
12 12 1 0 0 0
ATOMIC_SPECIES
Ga 1.0 Ga.pbe-dn-kjpaw_psl.0.2.UPF
S 1.0 S.pbe-n-kjpaw_psl.0.1.UPF
Se 1.0 Se.pbe-n-kjpaw_psl.0.2.UPF
CELL_PARAMETERS (alat= 1.88972599)
3.659276963 -0.000000000 0.000000000
-1.829638481 3.169026809 0.000000000
0.000000000 0.000000000 20.000000000
ATOMIC_POSITIONS (crystal)
Ga 1.000000000 -0.000000000 0.755828781
Ga 1.000000000 0.000000000 0.633658430
S 0.666666666 0.333333333 0.808945247
S 0.666666666 0.333333333 0.580641199
Ga 0.666666666 0.333333333 0.361551443
Ga 0.666666666 0.333333333 0.240133348
Se 0.333333333 0.666666666 0.423359226
Se 0.333333333 0.666666666 0.178282326
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