[Wien] Optic program error for XMCD calculation of Fe3O4
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Jun 27 10:34:38 CEST 2018
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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>>> 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-------------------------------------------------------------------------
>>
>> _______________________________________________
>> Wien mailing list
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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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