[QE-users] Error in routine spinor

[Nurit Manukovsky]

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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