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
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--
--------------------------------------------------------------------------
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-------------------------------------------------------------------------
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