[Wien] Optic program error for XMCD calculation of Fe3O4
Jose Maria Castillo
chema30080 at gmail.com
Wed Jun 27 14:40:19 CEST 2018
Yes, I tried with bcc-Fe and I didn't have any problem.
Best regards,
José María Castillo Robles
El mié., 27 de jun. de 2018 a la(s) 03:34, Peter Blaha
(pblaha at theochem.tuwien.ac.at) escribió:
>
> Did you try bccFe ?? This runs for me (and I would like to get a hint if
> the problem comes from more atoms/cell or if your optics is not updated
> properly)
>
> On 06/27/2018 08:07 AM, Jose Maria Castillo wrote:
> > Dear Prof. Blaha,
> >
> > Thank you for your answer. Yes, I used the patch that is in the following post:
> >
> > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html
> >
> > but I got the error that I mentioned.
> >
> > Best regards,
> >
> > José María Castillo Robles
> >
> > El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha
> > (pblaha at theochem.tuwien.ac.at) escribió:
> >>
> >> 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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> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >>>
> >>
> >> --
> >> --------------------------------------------------------------------------
> >> 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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> >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > _______________________________________________
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> >
>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> 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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