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