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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