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 (pbl...@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 > > (pbl...@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 > >>> (pbl...@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@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@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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > >>>> WWW: > >>>> http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- > >>>> > >>>> _______________________________________________ > >>>> Wien mailing list > >>>> Wien@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 > >>> _______________________________________________ > >>> Wien mailing list > >>> Wien@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 > >>> > >> > >> -- > >> > >> P.Blaha > >> -------------------------------------------------------------------------- > >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > >> Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > >> WWW: http://www.imc.tuwien.ac.at/TC_Blaha > >> -------------------------------------------------------------------------- > >> _______________________________________________ > >> Wien mailing list > >> Wien@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 > > _______________________________________________ > > Wien mailing list > > Wien@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 > > > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@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 _______________________________________________ Wien mailing list Wien@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