地域密着型エリア広告配信リクルートの地域密着型広告ドコイク?アドネットワーク Ads by ドコイク?[無料でホームページを作成] [通報・削除依頼]
[無料でホームページを作成] [通報・削除依頼]

SPRKKR (XAS and XMCD)

  FP(Full Potential)-SPR(Spin-polarized)-KKR-CPA-GGA(PBE)+U-AMF Calculation (Execrcise)
------------------------------------------------------------------------------
■ Fe0.95O
Structure data (from NIMS)
Fm-3m (No.225)
4.3109, 4.3109, 4.3109 Ang.
90 90 90
O 1/2 1/2 1/2 1.0
Fe 0 0 0 0.95

□ SCF calculation
1. DIRECTORIES
  directory name -> /home/hrpc8/sprkkr/calc -> create new -> /home/hrpc8/sprkkr/calc/Fe095O  ->  create new + change directory -> close
2. CREATE SYSTEM
  Space group -> 227 FM-3M:2 Oh^5
  a 4.3109 -> CONFIRM -> confert lattice parameters from ... -> input OK -- GO ON
  [4 b m-3m 1/2 1/2 1/2], [4 a m-3m 0 0 0]  -> all done -- GO ON
3. IQ CL WS X Y Z ....
   1 1 - 0.500000 -> specify occupant1 -> O
   2 2 - 0.000000 -> number of occupants 1 -> 2, concentration of occupant 1 1.00 -> 0.95, specify occupant1 ->  Fe, concentration of occupant 2 0.00 -> 0.05, specify occupant1 ->  Vc
4. suppress symmetry -> set same R_WS for all spheres -> adjust R_WS by scaling -> calculate R_WS + empty spheres -> OK -- RUN
5. show structure -> unit cell repeated along primitive axes -> XCrySDen ->run visualizer ... -> CLOSE
6. DONE - RETURN
7. select and run program package -> SPR-KKR
8. create input -> EXPERT MODE
9. SCF -> PBE -> RETURN
10. parameters for BZ-integration P NKTAB 250 -> 50 -> write inpfile quit
11. kkrscf6.3.0 -> create job-file -> /home/hrpc8/sprkkr/kkrscf6.3MPI -> create job-file
12. job-file menu -> edit-job-file
source ... -> #source ...
mpirun -np 8 ... -> mpirun -np 4 ...
MPIMPI -> MPI
remove > ...
13. job-file menu -> run

□ XAS and XMCD (mu+ - mu-) (Fe L2,3)
1. create input -> EXPERT MODE
2. XAS -> ITXRAY 1 ->2, NCXRAY 1 -> 2, LCXRAY s -> p -> RETURN
3. parameters for BZ-integration P NKTAB 50 -> 250 -> write inpfile quit
4. replace ...
5. kkrgen6.3.0 -> create job-file -> /home/hrpc8/sprkkr/kkrgen6.3MPI -> create job-file
6. job-file menu -> edit-job-file
source ... -> #source ...
mpirun -np 8 ... -> mpirun -np 4 ...
MPIMPI -> MPI
remove > ...
7. job-file menu -> run
8. plot -> ..._Fe_L23.rat -> xas_Fe_L23.agr
9. File -> Print setup... -> Device: PostScipt -> JPEG -> Apply
10. File -> Print
Please, see xas_Fe_L23.jpg at home.


------------------------------------------------------------------------------
------------------------------------------------------------------------------
■ Fe2O3
Structure data (from NIMS)
R-3c (No.167)
5.053 5.053 13.839 Ang.
90 90 120
O 0.30618 0 1/4 1.0
Fe 0 0 0.14783 1.0

# SCF calculation
SCFTOL 0.001
CPATOL 0.001
P NKTAB 50

# XAS and XMCD
P NKTAB 250


http://journals.aps.org/prl/pdf/10.1103/PhysRevLett.70.1549
------------------------------------------------------------------------------


アクセス数
ページビュー数