[Wien] C2/m: strange behavior

[Peter Blaha]

With my sources both struct files work without problems (both during
init_lapw as well as for 2 scf cycles).

Are you using version 13 ?  (although my version might be updated).

Can you be more specific: Which program "bombs" ? How ?

Peter

Am 13.03.2014 17:56, schrieb mazin:
> Hi,
>
> I am working with a C2/m structure, the struct file follows.
> It appears that with some sets of a,b,c,gamma WIEN works fine and produces meaningful results. With some other set it fails to find the right symmetry and bombs. An example
> of the setting that works:
>   27.031372 26.390653  8.947710 90.000000 90.000000156.669608
> And example of the setting that doesn't:
>   26.132077 25.467126  8.658449 90.000000 90.000000156.360789
>
> The rest of the files are the same, namely:
>
> blebleble
> CXZ LATTICE,NONEQUIV.ATOMS:  6 12 C2/m
>               RELA
>   27.031372 26.390653  8.947710 90.000000 90.000000156.669608
> ATOM  -1: X=0.72679200 Y=0.62928800 Z=0.50000000
>            MULT= 2          ISPLIT= 8
>        -1: X=0.27320800 Y=0.37071200 Z=0.50000000
> Bi1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.12006400 Y=0.81046800 Z=0.50000000
>            MULT= 2          ISPLIT= 8
>        -2: X=0.87993600 Y=0.18953200 Z=0.50000000
> Bi2        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.20989200 Y=0.10964500 Z=0.50000000
>            MULT= 2          ISPLIT= 8
>        -3: X=0.79010800 Y=0.89035500 Z=0.50000000
> Se1        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -4: X=0.89240000 Y=0.68777800 Z=0.00000000
>            MULT= 2          ISPLIT= 8
>        -4: X=0.10760000 Y=0.31222200 Z=0.00000000
> Se2        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 1          ISPLIT= 8
> Se3        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -6: X=0.50000000 Y=0.50000000 Z=0.00000000
>            MULT= 1          ISPLIT= 8
> Se4        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>     4      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
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------