[Wien] d start error

413119008 at nitt.edu 413119008 at nitt.edu
Wed Apr 28 13:55:59 CEST 2021


sir


    i am using wien2k19.2 in my ubuntu system.when i run the  
initialization using w2web i am getting the error below.I tried some  
trouble shooting methods still not able to rectify the error



      dstart  -p > & .mist (22:32:09)  n stop error n
  next is dstart
          110  k-points generated, ndiv=          10          10          10
   Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
  length of reciprocal lattice vectors:   1.164   1.164   1.164   
10.000  10.000  10.000
   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
STOP KGEN ENDS
  next is kgen
  inputfiles prepared
>   inputfiles prepared (22:32:09)
  atom 2 has a large sphere and is a heavy element, consider setting  
HDLOs and/or larger LVNS
  atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
STOP LSTART ENDS
   ALTERNATIVELY: specify charge localization (between 0.97 and 1.0)  
to select core state
   recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
   SELECT ENERGY to separate core and valence states:
                PBESOL [(19) GGA of Perdew etal. 2008]
                WC     [(11)  GGA of Wu-Cohen 2006]
                LDA    [( 5)]
   recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
   SELECT XCPOT:
  next is lstart
0.0u 0.0s 0:00.00 0.0% 0+0k 8+40io 0pf+0w
>   symmetry    (22:32:08)  SPACE GROUP CONTAINS INVERSION
  next is symmetry
Number and name of space group: 166 (R -3 m)
NOTE: atom positions and space group operations
   Names of point group: 3m1    3m1    C3v
   Names of point group: -3m1  -3 2/m 1    D3d
   Names of point group: -3m1  -3 2/m 1    D3d
>   sgroup      (22:32:08) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  next is sgroup
0.0u 0.0s 0:00.03 100.0% 0+0k 1656+88io 6pf+0w
  SUMS TO 4.24000  LT.  NN-DIST= 4.26319
  RMT(  3)=1.91000 AND RMT(  2)=2.33000
     ATOM  3  O          ATOM  2  Yb

  SUMS TO 4.24000  LT.  NN-DIST= 4.26319
  RMT(  2)=2.33000 AND RMT(  3)=1.91000
     ATOM  2  Yb         ATOM  3  O

  SUMS TO 4.26000  LT.  NN-DIST= 4.72410
  RMT(  1)=2.35000 AND RMT(  3)=1.91000
     ATOM  1  Na         ATOM  3  O

  iix,iiy,iiz           5           5           5   31.636389999999999  
        31.636389999999999        155.79286500000001
  DSTMAX:   34.586016030000003
  specify nn-bondlength factor: (usually=2) [and optionally dlimit,  
dstmax (about 1.d-5, 20)]
STOP NN ENDS
  next is nn
  next is setrmt




More information about the Wien mailing list