[Wien] Optic program error for XMCD calculation of Fe3O4
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Jun 27 07:26:19 CEST 2018
Did you search the mailinglist for recent threads about xmcd ?
There was a patch for a severe bug mentioned just a few weeks ago.
Regards
Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo:
> Dear Prof. Blaha and Wien2k users,
>
> I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of
> Fe3O4 at the L23 edge for Fe. First, I did a spin polarized
> calculation using:
>
> init_lapw (using default settings)
> runsp_lapw -ec 0.0001
>
> and then a calculation including spin orbit coupling. I ran the
> following commands:
>
> initso_lapw (using default settings)
> rm *.broyd*
> runsp_lapw -so -ec 0.0001
>
> and I don't get any errors in the calculations. In both cases, the
> Brillouin zone was sampled with 1000 k-points.
>
> After this, I ran the commands that are mentioned in the usersguide
> (section 8.17 "OPTIC calculating optical properties") :
>
> 1. cp Fe3O4.struct Fe3O4.ksym
> 2. x kgen -so -fbz
> 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2
> 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2
> 5. set IPRINT=1 in Fe3O4.inc
> 6. rm *broyd*
> 7. x lapw1 -up
> 8. x lapw1 -dn
> 9. x lapwso -up
> 10. x lapw2 -fermi -up
> 11. x lapw2 -fermi -dn
> 12. x lcore -up
> 13. x lcore -dn
> 14. x optic -so -up
>
> Before optic program, it ran without errors, but after running optic
> program it crashes with the following error:
>
>
> user at machine:~/Fe3O4$ x optic -so -up
> emin,emax,nbvalmax -5.00000000000000 3.00000000000000 9999
> XMCD selected for atom 2 L23
> LSO= T
> forrtl: severe (64): input conversion error, unit 18, file
> /home/user/Fe3O4/Fe3O4.vspup
> Image PC Routine Line
> Source
> opticc 0000000000436D53 Unknown Unknown Unknown
> opticc 000000000045C00A Unknown Unknown Unknown
> opticc 0000000000403709 atpar_ 62 atpar_op.f
> opticc 0000000000429D22 cor_mat_ 345
> sph-UPcor_tmp.f
> opticc 00000000004112F1 MAIN__ 460 opmain.f
> opticc 0000000000402BEE Unknown Unknown Unknown
> libc-2.23.so 00002AE5A5E03830 __libc_start_main Unknown Unknown
> opticc 0000000000402AE9 Unknown Unknown Unknown
> 0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w
> error: command /home/user/WIEN2k_ifort/opticc upoptic.def failed
>
> In order to discard a problem with the structure, I tried to do the
> XMCD calculation for two different solids (Fe3O4 and CeFe2)
> and I got the same error. It looks like the format of Fe3O4.vspup is
> not compatible with optic program.
>
> I would like to ask for your help. I send you the input files for the
> optic program, the output, as well as the error files.
>
> Thanks in advance for your help.
>
> Best regards!
> José María Castillo Robles
> -------------------------Inputs--------------------------------------------
> Fe3O4.inop
> 99999 1 number of k-points, first k-point
> -5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX
> XMCD 1 L23 xmcd atom_num edge
> 2 number of choices (columns in *outmat): 2: hex or tetrag. case
> 1 Re xx
> 3 Re zz
> OFF ON/OFF writes MME to unit 4
> -----------------------------------------------------------------------------------------------
> Fe3O4.inc
> 1 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN)
> 1,-1,2 ( N,KAPPA,OCCUP)
> 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN)
> 1,-1,2 ( N,KAPPA,OCCUP)
> 2,-1,2 ( N,KAPPA,OCCUP)
> 2, 1,2 ( N,KAPPA,OCCUP)
> 2,-2,4 ( N,KAPPA,OCCUP)
> 3,-1,2 ( N,KAPPA,OCCUP)
> 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN)
> 1,-1,2 ( N,KAPPA,OCCUP)
> 2,-1,2 ( N,KAPPA,OCCUP)
> 2, 1,2 ( N,KAPPA,OCCUP)
> 2,-2,4 ( N,KAPPA,OCCUP)
> 3,-1,2 ( N,KAPPA,OCCUP)
> 0
> -------------------------------------------------------------------------------------------------
> Fe3O4.in2c and Fe3O4.in2
> FERMI (TOT,FOR,QTL,EFG,FERMI)
> -12.0 132.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls
> TETRA 101 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
> 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4
> -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
> 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
> 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4
> 12.00 GMAX
> NOFILE FILE/NOFILE write recprlist
> ----------------------------------------------------------------------------------------------------
> Fe3O4.struct
> Fe3o4 s-o calc. M|| 0.00 0.00 1.00
> F 3 227_
> RELA
> 15.864257 15.864257 15.864257 90.000000 90.000000 90.000000
> ATOM -1: X=0.24450000 Y=0.24450000 Z=0.24450000
> MULT= 8 ISPLIT= 8
> -1: X=0.75550000 Y=0.75550000 Z=0.75550000
> -1: X=0.75550000 Y=0.49450000 Z=0.49450000
> -1: X=0.24450000 Y=0.00550000 Z=0.00550000
> -1: X=0.00550000 Y=0.00550000 Z=0.24450000
> -1: X=0.49450000 Y=0.49450000 Z=0.75550000
> -1: X=0.49450000 Y=0.75550000 Z=0.49450000
> -1: X=0.00550000 Y=0.24450000 Z=0.00550000
> O 1 NPT= 781 R0=.000100000 RMT= 1.65000 Z: 8.00000
> LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
> 0.0000000-0.7071068 0.7071068
> -1.0000000 0.0000000 0.0000000
> ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 4 ISPLIT= 8
> -2: X=0.00000000 Y=0.25000000 Z=0.25000000
> -2: X=0.25000000 Y=0.25000000 Z=0.00000000
> -2: X=0.25000000 Y=0.00000000 Z=0.25000000
> Fe1 NPT= 781 R0=.000050000 RMT= 1.92000 Z: 26.00000
> LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
> 0.0000000-0.7071068 0.7071068
> -1.0000000 0.0000000 0.0000000
> ATOM -3: X=0.37500000 Y=0.37500000 Z=0.37500000
> MULT= 2 ISPLIT=-2
> -3: X=0.62500000 Y=0.62500000 Z=0.62500000
> Fe2 NPT= 781 R0=.000050000 RMT= 1.92000 Z: 26.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 16 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 1 A 1 so. oper. type orig. index
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 2 A 12
> 0-1 0 0.25000000
> 1 0 0 0.00000000
> 0 0-1 0.25000000
> 3 A 15
> 1 0 0 0.75000000
> 0 1 0 0.75000000
> 0 0-1 0.00000000
> 4 A 18
> 0 1 0 0.00000000
> -1 0 0 0.25000000
> 0 0-1 0.25000000
> 5 A 22
> -1 0 0 0.25000000
> 0-1 0 0.25000000
> 0 0 1 0.00000000
> 6 A 33
> 0 1 0 0.75000000
> -1 0 0 0.00000000
> 0 0 1 0.75000000
> 7 A 36
> 0-1 0 0.00000000
> 1 0 0 0.75000000
> 0 0 1 0.75000000
> 8 A 45
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 9 B 3
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 10 B 10
> -1 0 0 0.00000000
> 0 1 0 0.75000000
> 0 0 1 0.75000000
> 11 B 13
> 1 0 0 0.00000000
> 0-1 0 0.25000000
> 0 0-1 0.25000000
> 12 B 14
> -1 0 0 0.25000000
> 0 1 0 0.00000000
> 0 0-1 0.25000000
> 13 B 19
> 0 1 0 0.75000000
> 1 0 0 0.75000000
> 0 0-1 0.00000000
> 14 B 28
> 1 0 0 0.75000000
> 0-1 0 0.00000000
> 0 0 1 0.75000000
> 15 B 32
> 0-1 0 0.25000000
> -1 0 0 0.25000000
> 0 0 1 0.00000000
> 16 B 43
> --------------------Output------------------------------------------------------------------------------
> Fe3O4.outputopup
>
> --------------------------------------------------
> S T R U C T U R A L I N F O R M A T I O N
> --------------------------------------------------
>
>
> SUBSTANCE = Fe3o4
> s-o calc. M|| 0.00 0.00 1.00
>
> LATTICE = F
> LATTICE CONSTANTS ARE = 15.8642570 15.8642570 15.8642570
> NUMBER OF ATOMS IN UNITCELL = 3
> MODE OF CALCULATION IS = RELA
> MODUSALL
> spin-polarized calculation
> spin-orbit coupling included
> read inso:
> theta= 0.000000000000000E+000
> phi= 0.000000000000000E+000
> call trans..
> Transf. matrix: -1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 -1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> -1.00000000000000
> operation 1
> det: 1.00000000000000
> call trans..
> Transf. matrix: 1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> 1.00000000000000
> operation 2
> det: 1.00000000000000
> call trans..
> Transf. matrix: 0.000000000000000E+000 1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: -1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> -1.00000000000000
> operation 3
> det: 1.00000000000000
> call trans..
> Transf. matrix: 1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> -1.00000000000000
> operation 4
> det: 1.00000000000000
> call trans..
> Transf. matrix: 0.000000000000000E+000 -1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: 1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> -1.00000000000000
> operation 5
> det: 1.00000000000000
> call trans..
> Transf. matrix: -1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 -1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> 1.00000000000000
> operation 6
> det: 1.00000000000000
> call trans..
> Transf. matrix: 0.000000000000000E+000 -1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: 1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> 1.00000000000000
> operation 7
> det: 1.00000000000000
> call trans..
> Transf. matrix: 0.000000000000000E+000 1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: -1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> 1.00000000000000
> operation 8
> det: 1.00000000000000
> call trans..
> Transf. matrix: 0.000000000000000E+000 -1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: -1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> -1.00000000000000
> operation 9
> det: -1.00000000000000
> call trans..
> Transf. matrix: 0.000000000000000E+000 1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: 1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> 1.00000000000000
> operation 10
> det: -1.00000000000000
> call trans..
> Transf. matrix: -1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> 1.00000000000000
> operation 11
> det: -1.00000000000000
> call trans..
> Transf. matrix: 1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 -1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> -1.00000000000000
> operation 12
> det: -1.00000000000000
> call trans..
> Transf. matrix: -1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> -1.00000000000000
> operation 13
> det: -1.00000000000000
> call trans..
> Transf. matrix: 0.000000000000000E+000 1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: 1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> -1.00000000000000
> operation 14
> det: -1.00000000000000
> call trans..
> Transf. matrix: 1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 -1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> 1.00000000000000
> operation 15
> det: -1.00000000000000
> call trans..
> Transf. matrix: 0.000000000000000E+000 -1.00000000000000
> 0.000000000000000E+000
> Transf. matrix: -1.00000000000000 0.000000000000000E+000
> 0.000000000000000E+000
> Transf. matrix: 0.000000000000000E+000 0.000000000000000E+000
> 1.00000000000000
> operation 16
> det: -1.00000000000000
> ----------------------------error
> files---------------------------------------------
> upoptic.error
> Error in OPTIC
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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
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
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