[Wien] spin-obital coupling (LSDA+SO)

Thu Jul 12 12:00:09 CEST 2007

> 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

Not in case.inso, but in case.in1 -- it is the EMAX parameter that
should be increased (in steps of 0.5 Ry, for instance), and convergence
of spin-orbit related properties should be monitored as a function of
EMAX. A typical value is 3.0 Ry, but higher values (5-6) might be needed
sometimes.

> 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.

Beyond Xe is heavy, but if you are interested in orbital properties
(e.g. the orbital moment of a 3d transition metal) you need spin-orbit
also for lighter elements.

For the problem underneath: your procedure and resulting case.struct
seems correct. Segmentation faults are often machine dependent, search
the mailing list. Also, try it without RLO's first.

Stefaan

> 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
>
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