Dear all,
I am doing antiferromagnetic calculation using LDA+U for ZnV2O4 compound
using WIEN2K14.2 version installed in cluster. It has 8 Vanadium atom in
the unit cell. therefore I divide it into two group 4 vanadium atom to V1
spin dn and 4 vanadium atom to V2 spin up. Simple LDA calculation with 512
K points completed with total spin moment in unit cell -0.00015. When I go
for LDA+U calculation I use case.inorb and case.indm file in which i
applied the U on two vanadium atom and used SIC 1. when I use the command
runsp_lapw -orb -cc 0.0001 it stops the calculation with error in
uplapw2.error file as follows
'LAPW2' - can't open unit:
25
'LAPW2' -filename:
u0ev.indmc
'LAPW2' - status: old form: formatted.
The struct file, case.inorb file and case.indm file is as follows. please
go through it and kindly let me know where i am doing mistake. In the
wien2k forum it is suggested to copy the case.indm file and keep it with
case.indmc name. I do the same and run the program using runsp_lapw -orb
-cc 0.0001 and have the same problem. If you need any further details
please let me know.
*Struct file*:
zvo
P LATTICE,NONEQUIV.ATOMS: 5 95
P4322
RELA
11.248783 11.248783 15.825322 90.00 90.00
90.00
ATOM -1: X=0.2500 Y=0.7500 Z=0.3750
MULT= 4 ISPLIT= 8
-1: X=0.7500 Y=0.2500 Z=0.8750
-1: X=0.2500 Y=0.2500 Z=0.1250
-1: X=0.7500 Y=0.7500 Z=0.6250
Zn1NPT= 781 R0=0.5000 RMT= 1.99Z:
30.0
LOCAL ROT MATRIX:0.000-0.7071068-0.7071068
0.000-0.7071068 0.7071068
-1.000 0.000 0.000
ATOM -2: X=0.7500 Y=0.5000 Z=0.2500
MULT= 4 ISPLIT= 8
-2: X=0.2500 Y=0.5000 Z=0.7500
-2: X=0.5000 Y=0.7500 Z=0.
-2: X=0.5000 Y=0.2500 Z=0.5000
V 1NPT= 781 R0=0.5000 RMT= 1.98Z:
23.0
LOCAL ROT MATRIX:0.000 0.000 1.000
1.000 0.000 0.000
0.000 1.000 0.000
ATOM -3: X=0.2500 Y=0. Z=0.7500
MULT= 4 ISPLIT= 8
-3: X=0.7500 Y=0. Z=0.2500
-3: X=0. Y=0.2500 Z=0.5000
-3: X=0. Y=0.7500 Z=0.
V 2NPT= 781 R0=0.5000 RMT= 1.98Z:
23.0
LOCAL ROT MATRIX:0.000 0.000 1.000
1.000 0.000 0.000
0.000 1.000 0.000
ATOM -4: X=0.2500 Y=0.0200 Z=0.5111
MULT= 8 ISPLIT= 8
-4: X=0.7500 Y=0.9800 Z=0.0111
-4: X=0.9800 Y=0.2500 Z=0.2611
-4: X=0.0200 Y=0.7500 Z=0.7611
-4: X=0.7500 Y=0.0200 Z=0.4889
-4: X=0.2500 Y=0.9800 Z=0.9889
-4: X=0.0200 Y=0.2500 Z=0.7389
-4: X=0.9800 Y=0.7500 Z=0.2389
O 1NPT= 781 R0=0.0001 RMT= 1.71Z:
8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -5: X=0.4800 Y=0.7500 Z=0.7611
MULT= 8 ISPLIT= 8
-5: X=0.5200 Y=0.2500 Z=0.2611
-5: X=0.2500 Y=0.4800 Z=0.5111
-5: X=0.7500 Y=0.5200 Z=0.0111
-5: X=0.5200 Y=0.7500 Z=0.2389
-5: X=0.4800 Y=0.2500 Z=0.7389
-5: X=0.7500 Y=0.4800 Z=0.4889
-5: X=0.2500 Y=0.5200 Z=0.9889
O 2NPT= 781 R0=0.0001 RMT= 1.71Z:
8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
8 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.
0 1 0 0.
0 0 1 0.
1
-1 0 0 0.
0-1 0 0.
0 0 1 0.5000
2
0-1 0 0.
1 0 0 0.
0 0 1 0.7500
3
0 1 0 0.
-1 0 0 0.
0 0 1 0.2500
4
-1 0 0 0.
0 1 0 0.
0 0-1 0.
5
1 0 0 0.
0-1 0 0.
0 0-1 0.5000
6
0 1 0 0.
1 0 0 0.
0 0-1 0.2500
7
0-1 0 0.
-1 0 0 0.
0 0-1 0.7500
8
*Case.inorb file for U = 4ev*
1 2 0 nmod, natorb, ipr
PRATT 1.0BROYD/PRATT, mixing
2 1 2 iatom nlorb, lorb
3 1 2 iatom nlorb, lorb
1 nsic 0..AFM, 1..SIC, 2..HFM
0.2940 0.00U J (Ry) Note: we recommend to use U_eff = U-J and
J=0
0.2940 0.00U J (Ry) Note: we recommend to use U_eff = U-J and
J=0
*Case.indm file for U=4ev*
-9. Emin cutoff energy
2 number of atoms for
