[Wien] lapwdm error
Goran Miletic
gmiletic at irb.hr
Fri Jan 21 12:14:41 CET 2005
Dear all,
I have a problem with spin polarized+soc calculation. Magnetization direction
is [100] which gives reduced symmetry (from 24 to 8 point group operations).
It seems that lapwdm doesn't like (already) the first operation found in the
struct-file (this I concluded from previous messages and outputdmup file) .
My dayfile:
start (Thu Jan 20 15:41:56 CET 2005) with lapw0 (100/20 to go)
> lapw0 (15:41:56) 10.100u 0.140s 0:10.38 98.6% 0+0k 0+0io 295pf+0w
> lapw1 -up (15:42:06) 822.330u 5.090s 13:47.63 99.9% 0+0k
0+0io 330pf+0w
> lapw1 -dn (15:55:54) 821.310u 4.420s 13:45.76 99.9% 0+0k
0+0io 330pf+0w
> lapwso -up (16:09:40) 121.920u 3.800s 2:05.96 99.8% 0+0k
0+0io 297pf+0w
> lapw2 -c -up -so (16:11:46) 279.650u 3.810s 4:43.70 99.9% 0+0k
0+0io 284pf+0w
> lapw2 -c -dn -so (16:16:30) 278.870u 3.710s 4:42.60 99.9% 0+0k
0+0io 286pf+0w
> lapwdm -up -so -c (16:21:12) 0.130u 0.020s 0:00.29 51.7% 0+0k 0+0io
220pf+0w
> stop error
Since struct-file for SOC calculation is created by symmetso (within
initso_lapw session), it seems that there is some inconsistency between
symmetso and lapwdm.
Below I pasted may struct file and outputdmup file.
Thank you very much in advance.
Goran Miletic
Struct file :
YCo5_sg191 s-o calc. M|| 1.00 0.00 0.00
H 4 91_P
RELA
9.313000 9.313000 7.506300 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
Y NPT= 781 R0=.000100000 RMT= 2.30000 Z: 39.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333330 Y=0.66666670 Z=0.00000000
MULT= 2 ISPLIT= 4
-2: X=0.66666670 Y=0.33333330 Z=0.00000000
Co NPT= 781 R0=.000100000 RMT= 2.30000 Z: 27.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 2 ISPLIT= 8
-3: X=0.50000000 Y=0.50000000 Z=0.50000000
Co NPT= 781 R0=.000100000 RMT= 2.30000 Z: 27.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Co NPT= 781 R0=.000100000 RMT= 2.30000 Z: 27.00000
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 0.0000000
-1 1 0 0.0000000
0 0 1 0.0000000
1 A 2 so. oper. type orig. index
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
2 A 5
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
3 A 20
1 0 0 0.0000000
1-1 0 0.0000000
0 0-1 0.0000000
4 A 23
-1 0 0 0.0000000
-1 1 0 0.0000000
0 0-1 0.0000000
5 B 1
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
6 B 6
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
7 B 19
1 0 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
8 B 24
outputdmup file:
MAGNETIC SYSTEM WITH SPIN-ORBIT COUPLING
ATOMS AND ORB. NUMBERS TO BE CONSIDERED:
ATOM TYPE 2 L: 2
ATOM TYPE 3 L: 2
ATOM TYPE 4 L: 2
--------------------------------------------------
S T R U C T U R A L I N F O R M A T I O N
--------------------------------------------------
SUBSTANCE = YCo5_sg191 s-o
calc. M|| 1.00 0.00 0.00
LATTICE = H
LATTICE CONSTANTS ARE = 9.3130000 9.3130000 7.5063000
NUMBER OF ATOMS IN UNITCELL = 4
MODE OF CALCULATION IS = RELA
BR1, BR2
0.77904 0.38952 0.00000 0.77904 0.38952 0.00000
0.00000 0.67467 0.00000 0.00000 0.67467 0.00000
0.00000 0.00000 0.83705 0.00000 0.00000 0.83705
alpha test 1.570796326794897 1.570796326794897
2.094395102393195
SO= T
Spin-polarized + s-o calculation, M|| 1.000 0.000 0.000
alpha test 1.570796326794897 1.570796326794897
2.094395102393195
LATTICE:H
alpha test 1.570796326794897 1.570796326794897
2.094395102393195
90.0 -30.0 angle (M,z), angle (M,x) deg
SYMMETRY OPERATIONS IN SPIN COORD. SYSTEM
symm. operation 1 so-det= 0.5000000000000004
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