Re: [Wien] Optic program error for XMCD calculation of Fe3O4

Peter Blaha Fri, 06 Jul 2018 01:51:02 -0700

I could finally make the XMCD option working again. Several small errorswere fixed in a preliminary way, because of a partial (incomplete) HELOimplementation. HELOs are still not supported for XMCD. Cells with morethan one atom should work now (I guess they never worked ??).

However, I have not verified the results against previous versions (forbcc Fe), nor made other cross checks (eg. run bcc Fe in simple cubicstructure 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 beincluded. The new release should come today/tomorrow, unless I find somemore 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
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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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--

                                        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
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--

                                      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
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Re: [Wien] Optic program error for XMCD calculation of Fe3O4

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