[Wien] NiO calculation

[Peter Blaha]

Most likely because you "inserted" the "1" into the struct file and thus 
shifting all other characters to the right.

The struct file is position dependent and when editing it by hand, you 
must use an "overwrite" mode, not "insert" mode.

> (3) I copied this file from NiO_ldapu_super.structand and pasted in
> original struct file with changing the first Ni to Ni1. Then I ran the
> command for
> sgroup and copied from  NiO_ldapu.struct_sgroup to my NiO_ldapu.struct.
> and this contains
>
> NiO
>
> F   LATTICE,NONEQUIV.ATOMS:  5 225 Fm-3m
> MODE OF CALC=RELA unit=ang
>  29.959730 29.959730 29.959730 90.000000 90.000000 90.000000
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 8
> Ni1         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 28.
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   2: X=0.50000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 8
> After these steps, I initiated the calculation with all default values
> present in the w2web but got the error as,
>
> *next is setrmt *
> *next is nn *
> At line 202 of file nn.f (unit = 20, file = 'NiO_ldapu.struct')
> Fortran runtime error: Bad value during integer read
>  specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)]
>  DSTMAX:   33.255300300000002
>  iix,iiy,iiz           3           3           5   89.879189999999994        89.879189999999994        149.79865000000001
> 0.001u 0.000s 0:00.00 0.0%	0+0k 0+16io 0pf+0w
> error: command   /home/dft/WIEN2k-main/WIEN2k_14.2/nn nn.def   failed
> *n stop error n *
>
> Another question When I am using case.indm file for calculating case.dmatup for CoO(struct file from example), I am getting error and
> nothing is creted in the case.dmatup or -dn files
>
> So I would like to request the experts to suggest me the steps so that I
> can fix this problem. Any reply will be greately appreciated,
>
>
> Sincerely,
>
> Abhilash Patra
> Research Scholar(Ph.D.)
> School of Physical science
> NISER,BBSR
>
>
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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