This kind of problems invariably arises when the system has symmetries
but the structure that is passed is not perfectly symmetric (typically:
ibrav=0 user-defined lattice vectors and/or atomic coordinates with few
correct significant figures). Some codes may have different ideas on the
symmetry of the system.
By the way: setting the lattice parameter to the Bohr-Angstrom
conversion factor is not a good idea. The lattice parameter is the
lattice parameter, not something else.
Paolo
On 18/01/2025 13:47, jkmod...@iitk.ac.in wrote:
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
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
