[Wien] Problem in density matrix calculation including SO coupling

[Pavel Novak]

after running
runsp_lapw -so
run
x lapwdm -c -so -up

Regards
Pavel Novak
On Thu, 29 Apr 2010, Hojjat Gholizadeh wrote:

> 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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