[Wien] (no subject)

[Gavin Abo]

The error could be caused by a problem with NiO_new.inst or 
NiO_new.struct [1-4].

If the problem is due to NiO_new.inst, you have

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

but it says "You have to change your atomic configuration in 
NiO_new.inst", so you should do:

-----> continue with kgen or edit the NiO_new.inst file and rerun lstart 
(c/e)
e
  An old NiO_new.inst file is present. Do you want to overwrite it (N/y)
y  <= This should rerun instgen_lapw [5]

[1] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10388.html
[2] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10810.html
[3] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10680.html
[4] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10474.html
[5] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08342.html

On 7/20/2015 3:11 AM, sikander Azam wrote:
> 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 
> <mailto: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
>     <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>
>     [wien-bounces at zeus.theochem.tuwien.ac.at
>     <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von
>     sikander Azam [sikander.physicst at gmail.com
>     <mailto:sikander.physicst at gmail.com>]
>     Gesendet: Montag, 20. Juli 2015 10:46
>     An: Wien at zeus.theochem.tuwien.ac.at
>     <mailto: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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