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

Peter Blaha Wed, 27 Jun 2018 01:34:49 -0700

Did you try bccFe ?? This runs for me (and I would like to get a hint ifthe problem comes from more atoms/cell or if your optics is not updatedproperly)


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

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