[Wien] 回复： Antiferromagnetic LDA+U calculation error indm file not found
ding
dingmingcui at qq.com
Sat Oct 24 14:25:56 CEST 2015
Dear saurabh,
Maybe you should copy the case.indm to case.indmc.
Mingcui
------------------ 原始邮件 ------------------
发件人: "saurabh singh";<saurabhiitmandi at gmail.com>;
发送时间: 2015年10月24日(星期六) 晚上8:35
收件人: "wien"<wien at zeus.theochem.tuwien.ac.at>;
主题: [Wien] Antiferromagnetic LDA+U calculation error indm file not found
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 90.000000 90.000000 90.000000
ATOM -1: X=0.25000000 Y=0.75000000 Z=0.37500000
MULT= 4 ISPLIT= 8
-1: X=0.75000000 Y=0.25000000 Z=0.87500000
-1: X=0.25000000 Y=0.25000000 Z=0.12500000
-1: X=0.75000000 Y=0.75000000 Z=0.62500000
Zn1 NPT= 781 R0=0.00005000 RMT= 1.99 Z: 30.0
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -2: X=0.75000000 Y=0.50000000 Z=0.25000000
MULT= 4 ISPLIT= 8
-2: X=0.25000000 Y=0.50000000 Z=0.75000000
-2: X=0.50000000 Y=0.75000000 Z=0.00000000
-2: X=0.50000000 Y=0.25000000 Z=0.50000000
V 1 NPT= 781 R0=0.00005000 RMT= 1.98 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -3: X=0.25000000 Y=0.00000000 Z=0.75000000
MULT= 4 ISPLIT= 8
-3: X=0.75000000 Y=0.00000000 Z=0.25000000
-3: X=0.00000000 Y=0.25000000 Z=0.50000000
-3: X=0.00000000 Y=0.75000000 Z=0.00000000
V 2 NPT= 781 R0=0.00005000 RMT= 1.98 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -4: X=0.25000000 Y=0.02000000 Z=0.51110000
MULT= 8 ISPLIT= 8
-4: X=0.75000000 Y=0.98000000 Z=0.01110000
-4: X=0.98000000 Y=0.25000000 Z=0.26110000
-4: X=0.02000000 Y=0.75000000 Z=0.76110000
-4: X=0.75000000 Y=0.02000000 Z=0.48890000
-4: X=0.25000000 Y=0.98000000 Z=0.98890000
-4: X=0.02000000 Y=0.25000000 Z=0.73890000
-4: X=0.98000000 Y=0.75000000 Z=0.23890000
O 1 NPT= 781 R0=0.00010000 RMT= 1.71 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.48000000 Y=0.75000000 Z=0.76110000
MULT= 8 ISPLIT= 8
-5: X=0.52000000 Y=0.25000000 Z=0.26110000
-5: X=0.25000000 Y=0.48000000 Z=0.51110000
-5: X=0.75000000 Y=0.52000000 Z=0.01110000
-5: X=0.52000000 Y=0.75000000 Z=0.23890000
-5: X=0.48000000 Y=0.25000000 Z=0.73890000
-5: X=0.75000000 Y=0.48000000 Z=0.48890000
-5: X=0.25000000 Y=0.52000000 Z=0.98890000
O 2 NPT= 781 R0=0.00010000 RMT= 1.71 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
2
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.75000000
3
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.25000000
4
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
5
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.50000000
6
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.25000000
7
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.75000000
8
Case.inorb file for U = 4ev
1 2 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
2 1 2 iatom nlorb, lorb
3 1 2 iatom nlorb, lorb
1 nsic 0..AFM, 1..SIC, 2..HFM
0.2940 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
0.2940 0.00 U 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 which density matrix is calculated
2 1 2 index of 1st atom, number of L's, L1
3 1 2 index of 1st atom, number of L's, L1
0 0 r-index, (l,s)index
Thanks and regards
Saurabh Singh IIT Mandi
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