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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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@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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