[Wien] error in monoclinic optimization

[Gavin Abo]

For option 7 with 15 structures and 1% change during x optimize on the 
initial struct file that you provided, the TlSbSe2_mon__11.0.struct does 
not pass "x nn" as the struct file has a multiplicity problem (Mult not 
equal):

username at computername:~/wiendata/TlSbSe2$ mkdir TlSbSe2_mon__11.0
username at computername:~/wiendata/TlSbSe2$ cd TlSbSe2_mon__11.0/
username at computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$ cp 
../TlSbSe2_mon__11.0.struct .
username at computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$ ls
TlSbSe2_mon__11.0.struct
username at computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$ x nn
  specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about
   1.d-5, 20)]
2
...
     ATOM  8  Se         ATOM  6  Sb
  RMT(  8)=2.36000 AND RMT(  6)=2.48000
  SUMS TO 4.84000  LT.  NN-DIST= 4.87665
  WARNING: Mult not equal. PLEASE CHECK outputnn-file
  WARNING: ityp not equal. PLEASE CHECK outputnn-file
...
   NN created a new TlSbSe2_mon__11.0.struct_nn file <= I did not try 
it, but you could try to use the struct file suggested by x nn.
...

On 4/8/2015 5:40 AM, wasim raja Mondal wrote:
> I was running with wien2k_14. I have reproduced the same error with 
> wien2k_13. My structure file is given below:
>
>
> TlSbSe2
> P   LATTICE,NONEQUIV.ATOMS:  8 4_P21
> MODE OF CALC=RELA unit=ang
>  17.093770  7.742211 23.902777 90.000000110.390000 90.000000
> ATOM  -1: X=0.05380000 Y=0.01130000 Z=0.85510000
>           MULT= 2          ISPLIT= 8
>       -1: X=0.94620000 Y=0.51130000 Z=0.14490000
> Tl         NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 81.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.06130000 Y=0.00700000 Z=0.39590000
>           MULT= 2          ISPLIT= 8
>       -2: X=0.93870000 Y=0.50700000 Z=0.60410000
> Se         NPT=  781  R0=0.00005000 RMT=    2.3600   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  -3: X=0.18780000 Y=0.00440000 Z=0.61250000
>           MULT= 2          ISPLIT= 8
>       -3: X=0.81220000 Y=0.50440000 Z=0.38750000
> Sb         NPT=  781  R0=0.00001000 RMT=    2.4800   Z: 51.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -4: X=0.20850000 Y=0.00400000 Z=0.10790000
>           MULT= 2          ISPLIT= 8
>       -4: X=0.79150000 Y=0.50400000 Z=0.89210000
> Se         NPT=  781  R0=0.00005000 RMT=    2.3600   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=0.31480000 Y=0.49900000 Z=0.35950000
>           MULT= 2          ISPLIT= 8
>       -5: X=0.68520000 Y=0.99900000 Z=0.64050000
> Tl         NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 81.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -6: X=0.41900000 Y=0.50800000 Z=0.11130000
>           MULT= 2          ISPLIT= 8
>       -6: X=0.58100000 Y=0.00800000 Z=0.88870000
> Sb         NPT=  781  R0=0.00001000 RMT=    2.4800   Z: 51.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -7: X=0.60530000 Y=0.00000000 Z=0.38160000
>           MULT= 2          ISPLIT= 8
>       -7: X=0.39470000 Y=0.50000000 Z=0.61840000
> Se         NPT=  781  R0=0.00005000 RMT=    2.3600   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  -8: X=0.65580000 Y=0.00800000 Z=0.10510000
>           MULT= 2          ISPLIT= 8
>       -8: X=0.34420000 Y=0.50800000 Z=0.89490000
> Se         NPT=  781  R0=0.00005000 RMT=    2.3600   Z: 34.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    2      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 0.50000000
>  0 0-1 0.00000000
>        2
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