[Wien] spin-obital coupling (LSDA+SO)
蔡 孟秋
caimengqiu at hotmail.com
Wed Jul 11 14:08:53 CEST 2007
Dear wien user:
Now I perform the calculation of spin-orbit (so) couple for the first
time with the WIEN2k_07. I meet with some problem. I checked thr previous
mail about the SO-calculation in the mail-list, but I do not solve it. In
the prior mail, Someone memtioned that one should select the as possible
required E-range in case.inso file and considered the SO-calculations only
for heavy atoms.
I wonder that which element should be considered for SO-calculation and how
to select the E-range in the case.inso file.
Moreover, I run the example of BiNiO3 with SO-calculation and meet with
some problem.
My procedure of alculation is as follows:
Init_lapw
Initso_lapw (direction of Moment is 1 0 1, I edit the BiNiO3.inso and
BiNiO3.in1 and accept the new BiNiO3.struct and BiNiO3.in2c for SO )
Then I run runsp_lapw ¨Cso.
He error message is :
mqcai at localhost BiNiO3]$ runsp -so&
[1] 6924
[mqcai at localhost BiNiO3]$
LAPW0 END
LAPW1 END
LAPW1 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
lapw2c 0806465B Unknown Unknown Unknown
lapw2c 08063F53 Unknown Unknown Unknown
lapw2c 08062F3B Unknown Unknown Unknown
lapw2c 08080FD9 Unknown Unknown Unknown
lapw2c 08049E12 Unknown Unknown Unknown
libc.so.6 005FC750 Unknown Unknown Unknown
lapw2c 08049D41 Unknown Unknown Unknown
[1]+ Exit 9 runsp -so
I found that the BiNiO3.inst file (after initso_lapw) remain the same as
the before initso_lapw, but the BiNiO3.struct file have been changed. After
the initso_lapw, a new BiNiO3.in2c is get, But no BiNiO3.in1c.
Is it right for my calculated procedure ? Could you give me some
suggettion!
Thank you in advanve !
Sincerely yours,
Meng-Qiu Cai
PS
Before initso_lapw,the BiNiO3.struct is :
Title
P LATTICE,NONEQUIV.ATOMS: 4 62 Pnma
MODE OF CALC=RELA unit=ang
10.450782 14.432286 10.210458 90.000000 90.000000 90.000000
ATOM 1: X=0.03290000 Y=0.75000000 Z=0.99390000
MULT= 4 ISPLIT= 8
1: X=0.46710000 Y=0.25000000 Z=0.49390000
1: X=0.96710000 Y=0.25000000 Z=0.00610000
1: X=0.53290000 Y=0.75000000 Z=0.50610000
Bi1 NPT= 781 R0=0.00010000 RMT= 2.22 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=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 4 ISPLIT= 8
2: X=0.50000000 Y=0.50000000 Z=0.00000000
2: X=0.00000000 Y=0.00000000 Z=0.50000000
2: X=0.50000000 Y=0.00000000 Z=0.00000000
Ni1 NPT= 781 R0=0.00010000 RMT= 1.94 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 3: X=0.49200000 Y=0.75000000 Z=0.07040000
MULT= 4 ISPLIT= 8
3: X=0.00800000 Y=0.25000000 Z=0.57040000
3: X=0.50800000 Y=0.25000000 Z=0.92960000
3: X=0.99200000 Y=0.75000000 Z=0.42960000
O 1 NPT= 781 R0=0.00010000 RMT= 1.72 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 4: X=0.28200000 Y=0.53720000 Z=0.71810000
MULT= 8 ISPLIT= 8
4: X=0.21800000 Y=0.46280000 Z=0.21810000
4: X=0.71800000 Y=0.03720000 Z=0.28190000
4: X=0.78200000 Y=0.96280000 Z=0.78190000
4: X=0.71800000 Y=0.46280000 Z=0.28190000
4: X=0.78200000 Y=0.53720000 Z=0.78190000
4: X=0.28200000 Y=0.96280000 Z=0.71810000
4: X=0.21800000 Y=0.03720000 Z=0.21810000
O 2 NPT= 781 R0=0.00010000 RMT= 1.72 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 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
-1 0 0 0.5000000
0-1 0 0.0000000
0 0 1 0.5000000
2
-1 0 0 0.0000000
0 1 0 0.5000000
0 0-1 0.0000000
3
1 0 0 0.5000000
0-1 0 0.5000000
0 0-1 0.5000000
4
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
5
1 0 0 0.5000000
0 1 0 0.0000000
0 0-1 0.5000000
6
1 0 0 0.0000000
0-1 0 0.5000000
0 0 1 0.0000000
7
-1 0 0 0.5000000
0 1 0 0.5000000
0 0 1 0.5000000
8
BiNiO3.inst
Bi
Xe 7 5
4, 3,3.0 N
4, 3,3.0 N
4,-4,4.0 N
4,-4,4.0 N
5, 2,2.0 N
5, 2,2.0 N
5,-3,3.0 N
5,-3,3.0 N
6,-1,1.0 N
6,-1,1.0 N
6, 1,1.0 N
6, 1,1.0 N
6,-2,1.0 N
6,-2,0.0 N
Ni
Ar 3 5
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,1.0 N
4,-1,1.0 N
4,-1,1.0 N
O
He 3 5
2,-1,1.0 N
2,-1,1.0 N
2, 1,1.0 N
2, 1,1.0 N
2,-2,2.0 N
2,-2,0.0 N
O
He 3 5
2,-1,1.0 N
2,-1,1.0 N
2, 1,1.0 N
2, 1,1.0 N
2,-2,2.0 N
2,-2,0.0 N
****
**** END of input (instgen_lapw)
BiNiO3.in1
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.19 0.005 STOP 1
2 -1.54 0.010 CONT 1
2 0.30 0.000 CONT 1
0 -0.73 0.010 CONT 1
0 0.30 0.000 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.19 0.005 STOP 1
2 -1.54 0.010 CONT 1
2 0.30 0.000 CONT 1
0 -0.73 0.010 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0 -7.93 0.005 STOP 1
1 0.30 0.000 CONT 1
1 -4.96 0.005 STOP 1
2 0.30 0.010 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0 -7.93 0.005 STOP 1
1 0.30 0.000 CONT 1
1 -4.96 0.005 STOP 1
2 0.30 0.010 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -10.0 1.50 emin/emax window
After initso_lapw
BiNiO3.struct
Title s-o calc. M|| 1.00 0.00 1.00
P 8 62 P
RELA
10.450782 14.432286 10.210458 90.000000 90.000000 90.000000
ATOM -1: X=0.03290000 Y=0.75000000 Z=0.99390000
MULT= 2 ISPLIT= 8
-1: X=0.96710000 Y=0.25000000 Z=0.00610000
Bi1 NPT= 781 R0=.000100000 RMT= 2.22000 Z: 83.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.46710000 Y=0.25000000 Z=0.49390000
MULT= 2 ISPLIT= 8
-2: X=0.53290000 Y=0.75000000 Z=0.50610000
Bi1 NPT= 781 R0=.000100000 RMT= 2.22000 Z: 83.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 2 ISPLIT= 8
-3: X=0.00000000 Y=0.00000000 Z=0.50000000
Ni1 NPT= 781 R0=.000100000 RMT= 1.94000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-4: X=0.50000000 Y=0.00000000 Z=0.00000000
Ni1 NPT= 781 R0=.000100000 RMT= 1.94000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.49200000 Y=0.75000000 Z=0.07040000
MULT= 2 ISPLIT= 8
-5: X=0.50800000 Y=0.25000000 Z=0.92960000
O 1 NPT= 781 R0=.000100000 RMT= 1.72000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -6: X=0.00800000 Y=0.25000000 Z=0.57040000
MULT= 2 ISPLIT= 8
-6: X=0.99200000 Y=0.75000000 Z=0.42960000
O 1 NPT= 781 R0=.000100000 RMT= 1.72000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -7: X=0.28200000 Y=0.53720000 Z=0.71810000
MULT= 4 ISPLIT= 8
-7: X=0.71800000 Y=0.03720000 Z=0.28190000
-7: X=0.71800000 Y=0.46280000 Z=0.28190000
-7: X=0.28200000 Y=0.96280000 Z=0.71810000
O 2 NPT= 781 R0=.000100000 RMT= 1.72000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.21800000 Y=0.46280000 Z=0.21810000
MULT= 4 ISPLIT= 8
-8: X=0.78200000 Y=0.96280000 Z=0.78190000
-8: X=0.78200000 Y=0.53720000 Z=0.78190000
-8: X=0.21800000 Y=0.03720000 Z=0.21810000
O 2 NPT= 781 R0=.000100000 RMT= 1.72000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1 A 1 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 0.5000000
0 0-1 0.0000000
3 B 3
1 0 0 0.0000000
0-1 0 0.5000000
0 0 1 0.0000000
4 B 7
BiNiO3.inso
WFFIL
4 1 0 llmax,ipr,kpot
-10.0000 1.50000 emin,emax (output energy window)
1. 0. 1. direction of magnetization (lattice vectors)
1 number of atoms for which RLO is added
1 -6.19 0.005 atom number,e-lo,de (case.in1), repeat NX times
3 2 3 4 number of atoms for which SO is switch off;
atoms
BiNiO3.in1
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.19 0.005 STOP 1
2 -1.54 0.010 CONT 1
2 0.30 0.000 CONT 1
0 -0.73 0.010 CONT 1
0 0.30 0.000 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.19 0.005 STOP 1
2 -1.54 0.010 CONT 1
2 0.30 0.000 CONT 1
0 -0.73 0.010 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0 -7.93 0.005 STOP 1
1 0.30 0.000 CONT 1
1 -4.96 0.005 STOP 1
2 0.30 0.010 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0 -7.93 0.005 STOP 1
1 0.30 0.000 CONT 1
1 -4.96 0.005 STOP 1
2 0.30 0.010 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -10.0 10.0 emin/emax window
_________________________________________________________________
ÏíÓÃÊÀ½çÉÏ×î´óµÄµç×ÓÓʼþϵͳ¡ª MSN Hotmail¡£ http://www.hotmail.com
More information about the Wien
mailing list