[Wien] Optic program error for XMCD calculation of Fe3O4
Jose Maria Castillo
chema30080 at gmail.com
Mon Jul 30 02:08:53 CEST 2018
Dear Prof. Blaha and Gavin Abo
Thank you for all your help. The XMCD option is now working without
problems for Fe_bcc and Fe3O4. However, it seems to me that there is
a small error in the procedure of the user's guide to obtain the XMCD
spectrum. In order to get the correct XMCD spectrum, it is necessary
to execute
x lapw2 -fermi -so -up / -dn
instead of
x lapw2 -fermi -up / -dn
I did this for Fe-bcc and Fe3O4, and the XMCD spectra are consistent
with those reported.
Best regards!
José María Castillo Robles.
El vie., 6 de jul. de 2018 a la(s) 03:50, Peter Blaha
(pblaha at theochem.tuwien.ac.at) escribió:
>
> I could finally make the XMCD option working again. Several small errors
> were fixed in a preliminary way, because of a partial (incomplete) HELO
> implementation. HELOs are still not supported for XMCD. Cells with more
> than one atom should work now (I guess they never worked ??).
>
> However, I have not verified the results against previous versions (for
> bcc Fe), nor made other cross checks (eg. run bcc Fe in simple cubic
> structure with 2 atoms, ...). So please check.
>
> The modifications are too big to send them here.
>
> However, I'm ready now with WIEN2k_18, where these fixes will be
> included. The new release should come today/tomorrow, unless I find some
> more problems.
>
> Peter Blaha
>
> On 06/27/2018 02:40 PM, Jose Maria Castillo wrote:
> > 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
> >>>>> _______________________________________________
> >>>>> Wien mailing list
> >>>>> Wien at zeus.theochem.tuwien.ac.at
> >>>>> 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-------------------------------------------------------------------------
> >>>>
> >>>> _______________________________________________
> >>>> Wien mailing list
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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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>
> --
>
> 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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