[Wien] Problem in density matrix calculation including SO coupling

[Hojjat Gholizadeh]

Dear WIEN2k users,

I am trying to calculate the density matrix for a fcc system of
Fe-75%__Mn-25% (the structure file can be found at the end of the email).
Both of the following commands run without any problem:
runsp_lapw   -so
runsp_lapw   -dm
but when I combine the two options in a single command as
runsp_lapw   -so   -dm
the SCF calculations fail at "lapwdm -up  -so -c".
The all information I can find in error files is only one line in
uplapwdm.error: "Error in LAPW2DM".

Does anyone have any idea hove to solve the problem?


Best regards,
Hojjat

############################################################
FCC___Fe_75__Mn_25

P   LATTICE,NONEQUIV.ATOMS:  2 221
Pm-3m

RELA
  6.805849  6.805849  6.805849 90.000000 90.000000
90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Mn1        NPT=  781  R0=0.00005000 RMT=    2.2500   Z:
25.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 3          ISPLIT=-2
      -2: X=0.00000000 Y=0.50000000 Z=0.50000000
      -2: X=0.50000000 Y=0.00000000 Z=0.50000000
Fe1        NPT=  781  R0=0.00005000 RMT=    2.2500   Z:
26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       3
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       4
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       5
 0 0 1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       6
 0 0-1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
       7
 0 0-1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
       8
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       9
 0-1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      10
 0 1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      11
 0-1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      12
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      13
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      14
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      15
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      16
 1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      17
-1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      18
-1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      19
 1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      20
 0 0 1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      21
 0 0 1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      22
 0 0-1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      23
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      24
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
      25
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      26
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      27
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      28
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
      29
 0 0-1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
      30
 0 0 1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
      31
 0 0 1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
      32
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      33
 0 1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      34
 0-1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
      35
 0 1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      36
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      37
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      38
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      39
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      40
-1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      41
 1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      42
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      43
-1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      44
 0 0-1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      45
 0 0-1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      46
 0 0 1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      47
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      48
############################################################


-- 
Hojjat Gholizadeh Noush Abadi
PhD. student,
Atomistic Modelling and Design of Materials
Department Materials Physics, University of Leoben
Franz-Josef-Strasse 18, A-8700 Leoben
http://www.mu-leoben.at/amadm
+43 3842 402 4405 Phone
+43 3842 402 4402 Fax
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