[Wien] TM-oxide calculations

[Abhilash Patra]

Dear WIEN2K users,
 I want to calculate bandgaps for TM oxides using MBJ functional(PRL 102,
226401 (2009)). For this, I am trying to calculate LDA+U for Nio following
the
instructions from Constraint_U.pdf by Madsen and Novak and
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09014.html

Steps,
 (1) Using W2web I generated F-centered NiO struct file with a=7.927 and
set RMT values as 2.3 and 1.65 for NI and O respectively.
(2) I run  Supercell with 2x2x2 F-centered options. This gives,
NiO

F   LATTICE,NONEQUIV. ATOMS 16
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
Ni         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 28.0
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
Ni         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 28.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.000000
.
.
0 no. of symmetry operations
(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 sciences
NISER,BBSR
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