[Wien] (no subject)

[sikander Azam]

Dear sir Gerhard
Please guide me what to change in the NiO_new.inst file, I am sorry to say
I don't know.
With best regards
sikander

On Mon, Jul 20, 2015 at 2:08 AM, Fecher, Gerhard <fecher at uni-mainz.de>
wrote:

> why did you continue after the program told you:
> You have to change your atomic configuration in NiO_new.inst
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam [
> sikander.physicst at gmail.com]
> Gesendet: Montag, 20. Juli 2015 10:46
> An: Wien at zeus.theochem.tuwien.ac.at
> Betreff: [Wien] (no subject)
>
> 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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