[Wien] calculation is not working.

Ramsewak Kashyap kashyaprs89 at gmail.com
Thu Aug 2 17:04:57 CEST 2018


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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