Hello,
I am trying to run a fully relativistic calculation on a simple system, and I
get the error message:
Error in routine spinor (1):
j and l not compatible
Input file:
------------
&control
title = 'CsGeI3'
calculation = 'scf'
restart_mode = 'from_scratch'
outdir = './scratch/'
pseudo_dir = '/mnt/c/qe-7.0/pseudo/' ,
prefix = 'scf'
/
&system
ibrav = 0
nat = 5
ntyp = 3
ecutwfc= 90
nosym = .true.
spline_ps = .true.
lspinorb = true
noncolin = true
/
&electrons
diago_thr_init = 1e-6
conv_thr = 1e-14
mixing_mode = 'plain'
mixing_beta = 0.7
diagonalization = 'david'
electron_maxstep = 200
/
ATOMIC_SPECIES
Cs 133 Cs.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
Ge 72 Ge.rel-pbe-dn-kjpaw_psl.1.0.0.upf
I 127 I.rel-pbe-n-kjpaw_psl.1.0.0.upf
CELL_PARAMETERS angstrom
6.0991431900 0.0000000000 0.0000000000
0.1638917687 6.0969408018 0.0000000000
0.1638917687 0.1595453990 6.0948529437
ATOMIC_POSITIONS crystal
Cs 0.00002500 0.00002500 0.00002500
Ge 0.46842600 0.46842600 0.46842600
I 0.50422300 0.50422300 0.01110300
I 0.01110300 0.50422300 0.50422300
I 0.50422300 0.01110300 0.50422300
K_POINTS automatic
1 1 1 1 1 1
Output file:
-------------
[...]
Initial potential from superposition of free atoms
starting charge 43.9583, renormalised to 44.0000
Starting wfcs are 104 randomized atomic wfcs
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine spinor (1):
j and l not compatible
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
PP generation input file, for example:
-------------------------------------------------
&input
title='Cs',
zed=55.,
rel=2,
config='[Xe] 6s1 6p0 5d-1 4f-1',
iswitch=3,
dft='PBE'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Cs.rel-pbe-spn-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=2.0,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.6,
tm=.true.
lgipaw_reconstruction = .true.
use_paw_as_gipaw = .true.
/
9
5S 1 0 2.00 0.00 1.60 2.10 0.0
6S 2 0 1.00 0.00 1.60 2.10 0.0
6S 2 0 0.00 1.00 1.60 2.10 0.0
5P 2 1 6.00 0.00 1.60 2.30 0.0
6P 3 1 0.00 6.00 1.60 2.30 0.0
5D 3 2 0.00 0.30 1.50 2.10 0.0
5D 3 2 0.00 4.05 1.50 2.10 0.0
4F 4 3 0.00 0.05 1.50 2.10 0.0
4F 4 3 0.00 4.05 1.50 2.10 0.0
&test
/
6
5S 1 0 2.00 0.00 1.60 2.10 0.0
6S 2 0 1.00 0.00 1.60 2.10 0.0
5P 2 1 6.00 0.00 1.60 2.30 0.0
6P 3 1 0.00 6.00 1.60 2.30 0.0
5D 3 2 0.00 0.30 1.50 2.10 0.0
4F 4 3 0.00 0.05 1.50 2.10 0.0
Any help will be appreciated.
Thanks in advance,
Dr. Nurit Manukovsky
School of Chemistry
Tel Aviv University, Israel
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