WIEN2k(XMCD)

  ここではWIEN2kを用いたXMCD calculation とその結果を掲載していく。
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■ Fe3O4
Fd-3m (No. 227)
lattice constant: 8.395 8.395 8.395 Ang.
O1 0.2445 0.2445 0.2445
Fe1 0 0 0
Fe2 3/8 3/8 3/8

□ SCF + SO (spin orbit cupling) calculation
1. [StructGenTM]
2. [initialize calc.] -> select spin-polarized calculation, CHECK BATCH VALUES -> RUN BATCH INITIALISATION -> View STDOUT -> init_lapw finished ok
3. [Utils.>>] -> [iniso_lapw]
edit Fe3O4.inso
-----
WFFIL
 4  1  0                      llmax,ipr,kpot
 -12.0000   1.50000           emin,emax (output energy window)
   0.  0.  1.                 direction of magnetization (lattice vectors)
 0                           number of atoms for which RLO is added
 0 0 0 0 0                    number of atoms for which SO is switch off; atoms
-----
4. [initialize calc.] -> x dstart -> ...
5. check spinorbit
6. start SCF cycle

□ XMCD
1. [initialize calc.] -> check case.in2
TOT -> FERMI
  金属の場合はさらにvalueの値を0(や0.000など)から101にする。
< TETRA 0.000 (EF-method (ROOT,TEMP,GAUSS,TETRA,ALL),value)
---
> TETRA 101 (EF-method (ROOT,TEMP,GAUSS,TETRA,ALL),value)
2. [Files>>] -> [input files] -> case.inc and case.inc_so
  IPRINT  0 -> 1 にする。例えば、
< 1 0.0 0 # of orbitals, shift of potential, print switch
---
> 1 0.0 1 # of orbitals, shift of potential, print switch
3. [run SCF] -> [Remove the files Fe3O4.broyd[1|2] ] -> Yes, delete it -> [run SCF] -> start SCF cycle
4. [OPTIC] -> Required steps: -> x lapw2 -fermi -up
5. edit Fe2O4.inop
---------------- top of file: case.inop --------------------
99999 1          : NKMAX, NKFIRST
-5.0 2.0  99999     : EMIN, EMAX, NBvalMAX
XMCD  2  L23        : optional line: for  XMCD of 2nd atom and L23 spectrum
2                : number of choices (columns in *symmat)
1                : Re xx
3                : Re zz
OFF              : ON/OFF   writes MME to unit 4
------------------- bottom of file -------------------------
6. x optic -up
7. [Files >>] -> [SCF files] -> Fe3O4.scf or Fe3O4.scfc
(see bottom{latest data})
-----
:1S 001: 1S                 -36.717719402 Ry

        2.ATOM      Fe                    5 CORE STATES
:1S 002: 1S                -513.377497656 Ry
:2S 002: 2S                 -59.227818030 Ry
:2PP002: 2P*                -50.947956422 Ry
:2P 002: 2P                 -50.029009485 Ry
:3S 002: 3S                  -5.826281162 Ry

        3.ATOM      Fe                    5 CORE STATES
:1S 003: 1S                -513.400813911 Ry
:2S 003: 2S                 -59.258127300 Ry
:2PP003: 2P*                -50.977536403 Ry
:2P 003: 2P                 -50.058647092 Ry
:3S 003: 3S                  -5.852368799 Ry
-----
8. edit Fe3O4.injoint
---------------- top of file: case.injoint -----------------------
    1  9999  9999                : LOWER,UPPER,upper-valence BANDINDEX
  -1.0000    0.00100   2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                            : output units  eV / ryd 
XMCD                            : omitt these 4 lines for non-XMCD
 -50.029 -50.948   : core energies in Ry (grep :2P case.scfc or case.scf)(L2{high energy}, L3{low energy})
   0.8    1.4                   : core-hole broadening (eV) for both core states (L2, L3)
   0.1                          : spectrometer broadening (eV)
    4                         : SWITCH
    2                         : NUMBER OF COLUMNS
   0.1  0.1  0.3              : BROADENING (FOR DRUDE MODEL - switch 6,7)
------------------- bottom of file -------------------------------
9. x joint -up

□ plot
1. gnuplot
2. plot '/home/hrpc8/WIEN2k/Fe3O4/Fe3O4.xmcd' u 1:2 w l t 'RP', '/home/hrpc8/WIEN2k/Fe3O4/Fe3O4.xmcd' u 1:3 w l t 'LP', '/home/hrpc8/WIEN2k/Fe3O4/Fe3O4.xmcd' u 1:4 w l t 'XMCD','/home/hrpc8/WIEN2k/Fe3O4/Fe3O4.xmcd' u 1:5 w l t 'XAS'
3. set ylabel 'Intensity / arb. units'
4. set xlabel 'Energy / eV'
5. replot
Please, change hrpc8 to your user name.


Fig. 1. Absorption and dichroic spectra for the L2,3 edge of iron at position 0 0 0 (and same positon derived symmetry) for Fe3O4.
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□  Fe2 L23
---------------- top of file: case.inop --------------------
99999 1          : NKMAX, NKFIRST
-5.0 2.0  99999     : EMIN, EMAX, NBvalMAX
XMCD  3  L23        : optional line: for  XMCD of 3rd atom and L23 spectrum
2                : number of choices (columns in *symmat)
1                : Re xx
3                : Re zz
OFF              : ON/OFF   writes MME to unit 4
------------------- bottom of file -------------------------
---------------- top of file: case.injoint -----------------------
    1  9999  9999                : LOWER,UPPER,upper-valence BANDINDEX
  -1.0000    0.00100   2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                            : output units  eV / ryd 
XMCD                            : omitt these 4 lines for non-XMCD
 -50.059 -50.978   : core energies in Ry (grep :2P case.scfc or case.scf)(L2{high energy}, L3{low energy})
   0.8    1.4                   : core-hole broadening (eV) for both core states (L2, L3)
   0.1                          : spectrometer broadening (eV)
    4                         : SWITCH
    2                         : NUMBER OF COLUMNS
   0.1  0.1  0.3              : BROADENING (FOR DRUDE MODEL - switch 6,7)
------------------- bottom of file -------------------------------


Fig. 2. Absorption and dichroic spectra for the L2,3 edge of iron at position 0.375 0.375 0.375 (and same positon derived symmetry) for Fe3O4.


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■ CeFe2
Fd-3m (No.227)
5.1633, 5.1633, 5.1633 Ang.
Fe 0 0 0
Ce 3/8 3/8 3/8

□ Ce M45

CeFe2.scf (output file)
-----
        1.ATOM      Fe                    5 CORE STATES
:1S 001: 1S                -513.051959184 Ry
:2S 001: 2S                 -58.938386913 Ry
:2PP001: 2P*                -50.650504068 Ry
:2P 001: 2P                 -49.732241143 Ry
:3S 001: 3S                  -5.557420097 Ry

        2.ATOM      Ce                   14 CORE STATES
:1S 002: 1S               -2956.116442688 Ry
:2S 002: 2S                -472.125135019 Ry
:2PP002: 2P*               -445.662089017 Ry
:2P 002: 2P                -412.837495915 Ry
:3S 002: 3S                -100.756626997 Ry
:3PP002: 3P*                -89.556013930 Ry
:3P 002: 3P                 -83.106162736 Ry
:3DD002: 3D*                -63.533772672 Ry
:3D 002: 3D                 -62.148986770 Ry
:4S 002: 4S                 -19.461336125 Ry
:4PP002: 4P*                -15.300954463 Ry
:4P 002: 4P                 -13.913979916 Ry
:4DD002: 4D*                 -7.085068403 Ry
:4D 002: 4D                  -6.841766335 Ry
-----

---------------- top of file: case.inop --------------------
99999 1       number of k-points, first k-point
-5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX
XMCD  2  M45        : optional line: for  XMCD of 2nd atom and M45 spectrum
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
------------------- bottom of file -------------------------
---------------- top of file: case.injoint -----------------------
    1  9999 9999              : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
  -1.0000    0.00100   2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                            : output units  eV / ryd  / cm-1
XMCD                            : omitt these 4 lines for non-XMCD
 -62.15 -63.53   : core energies in Ry (grep :3D case.scfc or case.scf)(M4{high energy}, M5{low energy})
   0.8    1.4                   : core-hole broadening (eV) for both core states (L2, L3)
   0.1                          : spectrometer broadening (eV)
     4                        : SWITCH  
     2                        : NUMBER OF COLUMNS
   0.1  0.1  0.3              : BROADENING (FOR DRUDE MODEL - switch 6,7 -ONLY)
------------------- bottom of file -------------------------------

□ plot
1. gnuplot
2. plot '/home/hrpc8/WIEN2k/CeFe2/CeFe2.xmcd' u 1:2 w l t 'RP', '/home/hrpc8/WIEN2k/CeFe2/CeFe2.xmcd' u 1:3 w l t 'LP', '/home/hrpc8/WIEN2k/CeFe2/CeFe2.xmcd' u 1:4 w l t 'XMCD','/home/hrpc8/WIEN2k/CeFe2/CeFe2.xmcd' u 1:5 w l t 'XAS'
3. set ylabel 'Intensity / arb. units'
4. set xlabel 'Energy / eV'
5. replot



□ Fe L23
---------------- top of file: case.inop --------------------
99999 1       number of k-points, first k-point
-5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX
XMCD  1  L23        : optional line: for  XMCD of 1st atom and L23 spectrum
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
------------------- bottom of file -------------------------
---------------- top of file: case.injoint -----------------------
    1  9999 9999              : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
  -1.0000    0.00100   2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                            : output units  eV / ryd  / cm-1
XMCD                            : omitt these 4 lines for non-XMCD
 -49.73 -50.65   : core energies in Ry (grep :2P case.scfc or case.scf)(L2{high energy}, L3{low energy})
   0.8    1.4                   : core-hole broadening (eV) for both core states (L2, L3)
   0.1                          : spectrometer broadening (eV)
     4                        : SWITCH  
     2                        : NUMBER OF COLUMNS
   0.1  0.1  0.3              : BROADENING (FOR DRUDE MODEL - switch 6,7 -ONLY)
------------------- bottom of file -------------------------------


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