[Wien] Error in LAPW2DM with GGA+U and SOC
Peter Blaha
pblaha at theochem.tuwien.ac.at
Sun Oct 9 07:59:59 CEST 2016
You did not run initso properly (with spin-polarization). You must
accept the suggested modifications.
A spin-polarized calc with SO cannot have 48 symmetry operations.
Am 09.10.2016 um 03:06 schrieb Wen Fong Goh:
> 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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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