Error in routine spinor (1): j and l not compatible
While doing SCF calculation in presence of SOC I am getting an unexpected error with QEv7.3(compiled with Intel Fortran, version 19.1.3.304):
This error seems to originate from one of the files in upflib and does not occur with QEv6.4.
Input file:
&CONTROL
calculation = 'scf'
etot_conv_thr = 2.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'labi'
pseudo_dir = './../pseudo/'
restart_mode = 'from_scratch'
verbosity = 'high'
/
&SYSTEM
degauss = 0.01
ecutrho = 8.0000000000d+02
ecutwfc = 9.0000000000d+01
ibrav = 0
nat = 2
nosym = .false.
ntyp = 2
occupations = 'smearing'
smearing = 'cold'
lspinorb = .true.
noncolin = .true.
/
&ELECTRONS
conv_thr = 4.0000000000d-10
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
La 138.90547 La.rel-pbe-spfn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
La 0.5000000000 0.5000000000 0.5000000000
Bi 0.0000000000 0.0000000000 0.0000000000
K_POINTS automatic
14 14 14 0 0 0
CELL_PARAMETERS angstrom
0.00000000000000 3.33217273771648 3.33217273771648
3.33217273771648 0.00000000000000 3.33217273771648
3.33217273771648 3.33217273771648 0.00000000000000
This error occurs with both ultrasoft and paw pseudopotentials and has been reported by other users as well Error in routine spinor Links to pseudopotentials: La Bi
Edited by Subhadeep Bej