[QE-users] Error in routine spinor (1)

[wangzongyi at mail.ustc.edu.cn]

Dear all

  I am trying to compute a system with spin-orbit couple by using QE7.3. However, I am stopped by some problem when doing scf calculation. This is my scf.in file.




&CONTROL

  calculation = 'scf'

  etot_conv_thr =   1.0000000000d-04

  forc_conv_thr =   1.0000000000d-04

  outdir = './out/'

  prefix = 'La2BiO2'

  pseudo_dir = './pseudo/'

  tprnfor = .true.

  tstress = .true.

  verbosity = 'high'

/

&SYSTEM

  degauss =   1.4699723600d-02

  ecutrho =   4.0000000000d+02

  ecutwfc =   5.0000000000d+01

  ibrav = 0

  nat = 10

  nosym = .true.

  ntyp = 3

  occupations = 'smearing'

  smearing = 'cold'

  noncolin = .true.

  lspinorb = .true.

  starting_magnetization(1) =   0.0d0

  starting_magnetization(2) =   0.0d0

  starting_magnetization(3) =   0.0d0

/

&ELECTRONS

  conv_thr =   2.0000000000d-09

  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

O      15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS crystal

La           0.0000000000       0.0000000000       0.3465200000 

La           0.0000000000       0.0000000000       0.6534800000 

La           0.5000000000       0.5000000000       0.8465200000 

La           0.5000000000       0.5000000000       0.1534800000 

Bi           0.0000000000       0.0000000000       0.0000000000 

Bi           0.5000000000       0.5000000000       0.5000000000 

O            0.0000000000       0.5000000000       0.2500000000 

O            0.0000000000       0.5000000000       0.7500000000 

O            0.5000000000       0.0000000000       0.2500000000 

O            0.5000000000       0.0000000000       0.7500000000 

K_POINTS automatic

8 8 3 0 0 0

CELL_PARAMETERS angstrom

      4.0850000000       0.0000000000       0.0000000000

      0.0000000000       4.0850000000       0.0000000000

      0.0000000000       0.0000000000      13.9870000000




I sbatch the calculation with the command mpirun -np 64 pw.x < scf.in > scf.out.

But the program returned some error to me , this is the error it shows

Error in routine spinor (1):

     j and l not compatible




I can't understand what the error means and where should I adjust my parameters. Could you please tell me how to solve the problem?





Thank you very much!




Zongyi Wang
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