[Wien] Error in LAPW2DM with GGA+U and SOC
Wen Fong Goh
christopher_gohwf at hotmail.com
Sun Oct 9 03:06:54 CEST 2016
Hi, when I do runsp_lapw -orb -so -cc 0.000001, I got an error message in case.uplapwdm file: Error in LAPW2DM. Not sure when went wrong.
> lapw0 (23:45:22) 3.6u 0.0s 0:03.77 97.0% 0+0k 33408+1536io 21pf+0w
> orb -up (23:45:26) 0.0u 0.0s 0:00.05 0.0% 0+0k 2368+40io 3pf+0w
> orb -dn (23:45:26) 0.0u 0.0s 0:00.01 0.0% 0+0k 168+40io 0pf+0w
> lapw1 -up (23:45:26) 123.2u 1.6s 2:05.39 99.5% 0+0k 31672+1784960io 33pf+0w
> lapw1 -dn (23:47:32) 123.7u 1.5s 2:05.53 99.8% 0+0k 584+1782000io 0pf+0w
> lapwso -up -orb (23:49:38) 316.9u 1.7s 5:20.85 99.3% 0+0k 3564952+3588112io 12pf+0w
> lapw2 -up -c -so (23:54:59) 24.5u 1.1s 0:26.38 97.4% 0+0k 1800000+4280io 5pf+0w
> lapw2 -dn -c -so (23:55:25) 24.4u 1.0s 0:26.19 97.6% 0+0k 1790264+4248io 0pf+0w
> lapwdm -up -c -so (23:55:52) 0.0u 0.0s 0:00.11 54.5% 0+0k 2688+32io 3pf+0w
> stop error
Here's the case.struct, case.indm(c), case.inorb(c) and case.inso to reproduce to error.
case.struct
Eu3BiAs
P LATTICE,NONEQUIV.ATOMS: 3 221 Pm-3m
MODE OF CALC=RELA unit=bohr
12.684500 12.684500 12.684500 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Bi1 NPT= 781 R0=0.00000500 RMT= 2.50000 Z: 83.0
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=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
As1 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 3 ISPLIT=-2
-3: X=0.50000000 Y=0.00000000 Z=0.50000000
-3: X=0.50000000 Y=0.50000000 Z=0.00000000
Eu1 NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 63.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
48 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 0.00000000
2
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
4
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
5
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
6
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
7
0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
8
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
9
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
10
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
11
0-1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
12
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
13
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
14
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
15
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
16
1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
17
-1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
18
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
19
1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
20
0 0 1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
21
0 0 1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
22
0 0-1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
23
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
24
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
25
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
26
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
27
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
28
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
29
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
30
0 0 1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
31
0 0 1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
32
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
33
0 1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
34
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
35
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
36
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
37
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
38
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
39
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
40
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
41
1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
42
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
43
-1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
44
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
45
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
46
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
47
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
48
case.indm(c)
-9. Emin cutoff energy
1 number of atoms for which density matrix is calculated
3 1 3 index of 1st atom, number of L's, L1
0 0 r-index, (l,s)-index
case.inorb(c)
1 1 0 nmod, natorb, ipr
PRATT,1.0 mixmod, amix
3 1 3 iatom nlorb, lorb
1 nsic (LDA+U(SIC) used)
7.0 1.0 U J
case.inso
WFFIL
4 0 0 llmax,ipr,kpot
-10 1.5 Emin, Emax
0 0 1 h,k,l (direction of magnetization)
3 number of atoms with RLO
1 0.30 0.000 CONT atom-number, E-param for RLO
2 0.30 0.000 CONT atom-number, E-param for RLO
3 -1.62 0.002 CONT atom-number, E-param for RLO
0 0 number of atoms without SO, atomnumbers
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