[Wien] calculation is not working.

[Gavin Abo]

See: 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17212.html

On 8/2/2018 9:04 AM, Ramsewak Kashyap wrote:
>
> I have update wien2k 18.2 and running the TiC example. Calculation 
> giving this error
>
>
> next is setrmt
>   next is nn
> STOP NN ENDS
>   specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)]
>   DSTMAX:   20.000000000000000
>   iix,iiy,iiz           5           5           5   42.213744999999996        42.213744999999996        42.213744999999996
>   NAMED ATOM: Ti1       Z changed to IATNR+999 to determine equivalency
>   NAMED ATOM: C 1       Z changed to IATNR+999 to determine equivalency
>
>      ATOM  1  Ti1        ATOM  2  C 1
>   RMT(  1)=2.19000 AND RMT(  2)=1.79000
>   SUMS TO 3.98000  LT.  NN-DIST= 4.22137
>
>      ATOM  2  C 1        ATOM  1  Ti1
>   RMT(  2)=1.79000 AND RMT(  1)=2.19000
>   SUMS TO 3.98000  LT.  NN-DIST= 4.22137
> 0.000u 0.000s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
>   next is sgroup
> >   sgroup	(20:33:41) 0.000u 0.000s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
>    Names of point group: m-3m   4/m -3 2/m   Oh
>    Names of point group: m-3m   4/m -3 2/m   Oh
> Number and name of space group: 225 (F m -3 m)
>   next is symmery
> >   symmetry	(20:33:41)  SPACE GROUP CONTAINS INVERSION
> 0.000u 0.000s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
>   next is lstart
>    SELECT XCPOT:
>    recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
>                 LDA    [( 5)]
>                 WC     [(11)  GGA of Wu-Cohen 2006]
>                 PBESOL [(19) GGA of Perdew etal. 2008]
>    SELECT ENERGY to separate core and valence states:
>    recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>    ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state
> Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
> STOP LSTART ENDS
> >   inputfiles prepared	(20:33:41)  
>   inputfiles prepared
>   next is kgen
> STOP KGEN ENDS
>    NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
>   length of reciprocal lattice vectors:   1.289   1.289   1.289  10.000  10.000  10.000
>            47  k-points generated, ndiv=          10          10          10
>   next is dstart
> >   dstart  -p	(20:33:42) running dstart in single mode
> dstart: error while loading shared libraries: libopenblas.so.0: cannot open shared object file: No such file or directory
> 0.004u 0.000s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
> error: command   /home/ram/WIEN2k/dstartpara dstart.def   failed
>   n stop error n
> -- 
> Ramsewak Kashyap
> Saha Institute of Nuclear Physics
> 9473811023
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