[Wien] (no subject)

[sikander Azam]

Dear Wien2K user
I am facing the following problem in the initialization please help me.
Thanks in advance
regards
sikander

-6.0

LSTART ENDS

0.043u 0.014s 0:05.41 0.9%         0+0k 0+120io 0pf+0w

ERROR !!! nstop, iter, tets, test 362 1 9.999999974752427E-007 nstop, iter,
tets, test 362 1 9.999999974752427E-007  nstop, iter, tets, test 362 1
9.999999974752427E-007 nstop, iter, tets, test 362 1 9.999999974752427E-007

You have to change your atomic configuration in NiO_new.inst

-----> continue with kgen or edit the NiO_new.inst file and rerun lstart
(c/e)

c

-----> in  NiO_new.in1_st  select   RKmax ( usually 5.0 - 9.0 )

-----> in  NiO_new.in2_st  select   LM's, GMAX and Fermi-Energy method

>   inputfiles prepared (10:34:19)

>   inputfiles for lapw1c/2c prepared, no inversion present
(10:34:19)

>   kgen      (10:34:19)            1  symmetry operations without inversion

 inversion added (non-spinpolarized non-so calculation)

  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)

20

 length of reciprocal lattice vectors:   1.319   1.319   1.319   2.714
2.714   2.714

  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)

1

           4  k-points generated, ndiv=           2           2           2

KGEN ENDS

0.000u 0.008s 0:07.88 0.0%         0+0k 24+32io 2pf+0w

-----> check in  NiO_new.klist  number of generated K-points

-----> continue with dstart or execute kgen again or exit (c/e/x)

c

>   dstart -c -p               (10:34:32) running dstart in single mode

forrtl: severe (24): end-of-file during read, unit 81, file
/data/khanw/4-22-15/NiO/new/NiO/new1/NiO_new/NiO_new.rsp

Image              PC                Routine            Line
Source

dstart             0000000000457385  Unknown               Unknown  Unknown

dstart             000000000040FBBE  init_                     132  init.F

dstart             000000000040E921  MAIN__                     15  dstart.F

dstart             0000000000403A36  Unknown               Unknown  Unknown

libc.so.6          000000395661ECDD  Unknown               Unknown  Unknown

dstart             0000000000403929  Unknown               Unknown  Unknown

0.023u 0.037s 0:00.06 83.3%       0+0k 0+24io 0pf+0w

error: command   /home/khanw/wien2k_13_comp/dstartpara -c dstart.def
failed

   stop error
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