[Wien] Optic program error for XMCD calculation of Fe3O4
Jose Maria Castillo
chema30080 at gmail.com
Wed Jun 27 08:07:21 CEST 2018
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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