[QE-users] Error in routine smallgk (1): Not a group

jkmodi22 at iitk.ac.in jkmodi22 at iitk.ac.in
Sat Jan 18 13:47:54 CET 2025


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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