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