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