[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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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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