[Wien] TM-oxide calculations

[tran at theochem.tuwien.ac.at]

Hi,

Beside your problem with the supercell,
what is your goal? To use MBJ or LDA+U?
You don't need to calculate U with MBJ, except
if you want to combine both methods (MBJ+U), which is
not necessary for NiO.

FT

On Thursday 2017-04-13 12:43, Abhilash Patra wrote:

>Date: Thu, 13 Apr 2017 12:43:43
>From: Abhilash Patra <abhilashpatra at niser.ac.in>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] TM-oxide calculations
>
>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 PatraResearch Scholar(Ph.D.)
>School of Physical sciences
>NISER,BBSR
>
>