[Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

[Anup Shakya]

Dear Prof. Blaha,

I have used the following structure file for non-magnetic calculations with
U and J. The U and J was used for the Sm atom and the calculations were
fine. I performed the calculations using runsp_c_lapw -orb -p.

Title
P   LATTICE,NONEQUIV.ATOMS:  2 221 Pm-3m
MODE OF CALC=RELA unit=ang
  7.812131  7.812131  7.812131 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Sm1        NPT=  781  R0=0.00001000 RMT=   2.50000   Z: 62.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.20700000 Y=0.50000000 Z=0.50000000
          MULT= 6          ISPLIT=-2
      -2: X=0.79300000 Y=0.50000000 Z=0.50000000
      -2: X=0.50000000 Y=0.20700000 Z=0.50000000
      -2: X=0.50000000 Y=0.79300000 Z=0.50000000
      -2: X=0.50000000 Y=0.50000000 Z=0.20700000
      -2: X=0.50000000 Y=0.50000000 Z=0.79300000
B 1        NPT=  781  R0=0.00010000 RMT=   1.61      Z:  5.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
  48      NUMBER OF SYMMETRY OPERATIONS

After this I performed GGA+SOC+U calculations. The direction of
magnetization is chosen along 001. (Even if I change the direction of
magnetization to 010 or 100 the structure files looks the same as below).

Title                                    s-o calc. M||  0.00  0.00  1.00
P                            3 221
             RELA
  7.812131  7.812131  7.812131 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Sm1        NPT=  781  R0=.000010000 RMT=   2.50000   Z:  62.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.20700000 Y=0.50000000 Z=0.50000000
          MULT= 4          ISPLIT= 8
      -2: X=0.79300000 Y=0.50000000 Z=0.50000000
      -2: X=0.50000000 Y=0.20700000 Z=0.50000000
      -2: X=0.50000000 Y=0.79300000 Z=0.50000000
B 1        NPT=  781  R0=.000100000 RMT=   1.61000   Z:   5.00000
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.50000000 Y=0.50000000 Z=0.20700000
          MULT= 2          ISPLIT=-2
      -3: X=0.50000000 Y=0.50000000 Z=0.79300000
B 1        NPT=  781  R0=.000100000 RMT=   1.61000   Z:   5.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  16      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
The command that I used is
initso_lapw
Magnetization direction  0 0 1, Emax default 5 Ryd
-->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c
p-Energy parameters for Sm1 atom is :
 1   -1.58      0.002 CONT 1
 1    0.30      0.000 CONT 1
No RLO chosen for B atom
In spinpolarized case SO may reduce symmetry.
The program symmetso dedects the proper symmetry and creates new struct and
input files. (Note, equivalent atoms could become inequivalent in some
cases).
Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
   90.0000000000000        90.0000000000000        1.57079632679490      T
   1.00000000000000       0.000000000000000E+000  0.000000000000000E+000
  6.123233995736766E-017   1.00000000000000       0.000000000000000E+000
  6.123233995736766E-017  6.123233995736766E-017   1.00000000000000
0.1u 0.0s 0:00.27 74.0% 0+0k 2232+4776io 6pf+0w
emacs: Command not found.
 A new structure for SO calculations has been created (_so).
 If you commit it will create new  smb6UJ7eV.struct, in1(c), in2c, inc,
 clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous
 calculations)
NOTE: Files for -orb (smb6UJ7eV.indm(c),inorb,dmatup/dn) must be adapted
manually
Do you want to use the new structure for SO calculations ? (y/N)y
 We run KGEN to generate a new kmesh for the SO calculation:
Number of Kpoint in smb6UJ7eV.klist is : 1000
Spinorbit is now ready to run.
Then I used the following command:
runsp_c_lapw -so -orb -p.

If you need any more information, then please let me know. Looking forward
to hearing from you.

Sincerely,
Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP&MS, TIFR, Mumbai
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