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SPRKKR(GGA+U)

  FP(Full Potential)-SPR(Spin-polarized)-KKR-CPA-GGA(PBE)+U-AMF Calculation (Execrcise)
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■ xband

□ SCF calculation ( for example, sample = Fe2V0.97Al1.03 )
1. xband (on Terminal or console)
2. DIRECTORIES
  1) select directory
     $HOME -> sprkkr -> calc
  2) directory name
    /home/username/sprkkr -> /home/username/sprkkr/sample
  3) create new + change directory
  4) close
3. CREATE SYSYEM
  1) Space group
      For example,  225 FM-3M Oh^5
    a) a (Angstroum)
      For example,  5.76517
    b) CONFIRM
    c) convert lattice parameters from Angstroem to a.u. if necessary
       (Angstroum -> a.u. unit)
    d) input OK -- GO ON
    e) select desired sited
      For example, 
        4 a m-3m 0 0 0
        4 b m-3m 1/2 1/2 1/2
        8 c -43m 1/4 1/4 1/4
    f) all done -- GO ON
  2) CREATE 3D-SYSTEM
    a) click line to specify occupation
      For example, 1 1 - 0.000000  0.000000  0.000000
    b) number of occupants (atom types) on site 1
      For example, 1
    c) specify occupant 1 -> Al
    d) click line to specify occupation
      For example, 2 2 - 0.500000  0.500000  0.500000
    e) number of occupants (atom types) on site 1
      For example, 2
    f) concentration of occupant 1 -> 0.97
    g) concentration of occupant 1 -> 0.03
    h) specify occupant 1 -> V
    i) specify occupant 2 -> Al
    j) click line to specify occupation
      For example, 3 3 - 0.250000  0.250000  0.250000
    k) specify occupant 1 -> Fe
  3) suppress symmetry
  4) set same R_WS for all spheres
  5) adjust R_WS by scaling
  6) calculate R_WS + empty spheres -> OK --RUN
  7) show structure
    a) unit cell repeated along primitives axes
    b) Visualizer: XCrySDen
    c) run visualizer (set up of input may take a while)
    d) CLOSE
  8) DONE - RETURN
4. SPR-KKR
  1) system -> create input
    a) EXPERT MODE
    b) TASKs for the programs: kkrscf. embscf -> SCF -> SCFVXC PBE -> RETURN
    c) CONTROL -> LLOYD, FULLPOT
    d) Hamiltonian -> LDA+U
      For example, AMF
        V d U=1.34 (for 1 step case, click gray par)
        Fe_1 d U=1.80 (for 1 step case, click gray par)
        Fe_2 d U=1.80 (for 1 step case, click gray par)
    e) write inpfile quit
  2) input-file menu -> edit input file
    In MODE, add SP-SREL
    SCF      NITER=200 -> SCF      NITER=900
    see ■ input file example (Fe2V0.97Al1.03)
  3) kkrscf6.3.0
    a) create job file
    b) select directory $HOME -> sprkkr
    c) programs found -> kkrscf6.3
  4) kkrscf6.3.0 -> create job file
  5) job-file menu
    a) edit job file
    b) source /usr/local/stc/bashrc_akhe -> #source /usr/local/stc/bashrc_akhe
    c) mpirun -np 8 /home/username/sprkkr/kkrscf6.3MPI AlV0.97Al0.03Fe2_SCF.inp   > AlV0.97Al0.03Fe2_SCF.out
    -> mpirun -np 4 /home/username/sprkkr/kkrscf6.3MPI AlV0.97Al0.03Fe2_SCF.inp
    For example,
    -----
    #source /usr/local/etc/bashrc_akhe
    cd /home/username/sprkkr/calc/Fe2V097Al103_PBE_AMF
    mpirun -np 4 /home/username/sprkkr/kkrscf6.3MPI AlV0.97Al0.03Fe2_SCF.inp
    -----
  6) jog-file menu -> run (interactive)
  -----(language Japanese case)
  6) close
  7) SELECT / MODIFY
    a) .sys -> edit -> 1st line: remove japanese
      For example, AlV0.97Al0.03Fe2.sys
    b) .pot -> edit -> HEADER: remove japanese
      For example, AlV0.97Al0.03Fe2.pot
    c) close
  8) SPR-KKR
    a) select | edit inpu-file -> .inp
      For example, AlV0.97Al0.03Fe2_DOS.inp
    b) select | edit job-file -> .job
      For example, AlV0.97Al0.03Fe2_DOS.job
  9) jog-file menu -> run (interactive)
□ retry SCF calculation
0. file and input file path
  DIRECTORIES
  1) select directory
     $HOME -> sprkkr -> calc -> sample
  2) close
  SELECT / MODIFY
  1) .sys
    For example, AlV0.97Al0.03Fe2.sys
  2) .pot
    For example, AlV0.97Al0.03Fe2.pot
  3) close
1. SPR-KKR
  a) select | edit inpu-file -> .inp
    For example, AlV0.97Al0.03Fe2_DOS.inp
  b) select | edit job-file -> .job
    For example, AlV0.97Al0.03Fe2_DOS.job
2. jog-file menu -> run (interactive)

□ DOS calculation
SPR-KKR
1. ceate input
  a) TASKs for the programs: kkrgen, embgen -> DOS
  b) NE 50 -> 600
  c) EMAX 1.0 -> 1.25
  d) Im(E) 0.01 -> 0.001
  e) Hamiltonian LDA+U
    For example, AMF, V d U=1.34 (for 1 step case, click gray par), Fe_1 d U=1.80, Fe_2 d U=1.80
  f) write inpfile quit
  (retray case: replace *.pot by *.pot_new and CONTINUE)
2. inp-file menu
  a) edit input-file
  b) In MODE, SP-SREL
3. kkrgen6.3.0
    a) create job file
    b) select directory $HOME -> sprkkr
    c) programs found -> kkrgen6.3
4. kkrgen6.3.0 -> create job file
  a) job-file menu
  b) edit job file
  c) source /usr/local/stc/bashrc_akhe -> #source /usr/local/stc/bashrc_akhe
  d) mpirun -np 8 /home/username/sprkkr/kkrgen6.3MPI AlV0.97Al0.03Fe2_DOS.inp   > AlV0.97Al0.03Fe2_DOS.out
    -> mpirun -np 4 /home/username/sprkkr/kkrgen6.3MPI AlV0.97Al0.03Fe2_DOS.inp
  For example,
  -----
  #source /usr/local/etc/bashrc_akhe
  cd /home/username/sprkkr/calc/Fe2V097Al103_PBE_AMF
  mpirun -np 4 /home/username/sprkkr/kkrgen6.3MPI AlV0.97Al0.03Fe2_DOS.inp
  -----
  e) jog-file menu -> run (interactive)

□ plot
----
SPR-KKR
1. plot ( see right side)
2. select and run datafile -> *_DOS.dos
3. close
----
1. cd $HOME/sprkkr/calc/sample
2. agr2eps -f *_DOS_dos.agr
3. chmod +x *_DOS.dos.agr.gnuplot
4. *_DOS.dos.agr.gnuplot

DOS (Fe2V0.97Al1.03)
・Fullpotential (FULLPOT)
・spin-polarized + scalar-relativistic (=SP-SREL)
・GGA(PBE)+U-AMF(around mean field) (V 3d 1.34 eV, Fe 3d 1.80 eV)
・EF calculation (LLOYD)
・SCF iteration 900 cycle (max)
Seebeck coefficient is ca. 80 microV/K @ 500 K derived from dos only, but it at high temperature (> 600 K) is far from experimental results. Eg(T) ? mass or velocity ? tau ? 


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■ input file example

□ Fe2V0.97Al1.03 (SCF calculation)
・Fullpotential (FULLPOT)
・spin-polarized + scalar-relativistic (=SP-SREL)
・GGA(PBE)+U-AMF(around mean field) (V 3d 1.34 eV, Fe 3d 1.80 eV)
・EF calculation (LLOYD)
・SCF iteration 900 cycle (max)
------
###################################
#  SPR-KKR input file    AlV0.97Al0.03Fe2_SCF.inp
#  created by xband on 10:27:12 JST
###################################

CONTROL  DATASET     = AlV0.97Al0.03Fe2
         ADSI        = SCF
         POTFIL      = AlV0.97Al0.03Fe2.pot
         PRINT = 0    
 
MODE     OP = LDA+U-MF   
         LOPT  = { n d n d d }
         UEFF1 = 0.00 eV   JEFF1 = 0.00 eV
         UEFF2 = 1.34 eV   JEFF2 = 0.00 eV
         UEFF3 = 0.00 eV   JEFF3 = 0.00 eV
         UEFF4 = 1.80 eV   JEFF4 = 0.00 eV
         UEFF5 = 1.80 eV   JEFF5 = 0.00 eV
         LLOYD
         SP-SREL
 
TAU      BZINT= POINTS  NKTAB= 250
 
ENERGY   GRID={5}  NE={30}
         ImE=0.0 Ry   EMIN=-0.2 Ry
 
SCF      NITER=900 MIX=0.20 VXC=PBE
         TOL=0.00001  MIXOP=0.20  ISTBRY=1
         FULLPOT
         QIONSCL=0.80
         NOSSITER
-----

□ Fe2V0.97Al1.03 (DOS calculation)
-----
###################################
#  SPR-KKR input file    AlV0.97Al0.03Fe2_DOS.inp
#  created by xband on ST
####################################
 
CONTROL  DATASET     = AlV0.97Al0.03Fe2
         ADSI        = DOS
         POTFIL      = AlV0.97Al0.03Fe2.pot
         PRINT = 0    
 
MODE     OP = LDA+U-MF   
         LOPT  = { n d n d d }
         UEFF1 = 0.00 eV   JEFF1 = 0.00 eV
         UEFF2 = 1.34 eV   JEFF2 = 0.00 eV
         UEFF3 = 0.00 eV   JEFF3 = 0.00 eV
         UEFF4 = 1.80 eV   JEFF4 = 0.00 eV
         UEFF5 = 1.80 eV   JEFF5 = 0.00 eV
         LLOYD
         SP-SREL
 
TAU      BZINT= POINTS  NKTAB= 250
 
ENERGY   GRID={3}  NE={600}
         ImE=0.001 Ry   EMIN=-0.2   EMAX=1.25 Ry
 
TASK     DOS
-----

□ Fe2VAl
・Fullpotential (FULLPOT)
・spin-polarized + scalar-relativistic (=SP-SREL)
・GGA(PBE)+U-AMF(around mean field) (V 3d 1.34 eV, Fe 3d 1.80 eV)
・EF calculation (LLOYD)
・SCF iteration 900 cycle (max)
-----
###############################################################################
#  SPR-KKR input file    AlVFe2_SCF.inp
#  created by xband on JST
###############################################################################
 
CONTROL  DATASET     = AlVFe2
         ADSI        = SCF
         POTFIL      = AlVFe2.pot
         PRINT = 0    
 
MODE     OP = LDA+U-MF   
         LOPT  = { n d d d }
         UEFF1 = 0.00 eV   JEFF1 = 0.00 eV
         UEFF2 = 1.34 eV   JEFF2 = 0.00 eV
         UEFF3 = 1.80 eV   JEFF3 = 0.00 eV
         UEFF4 = 1.80 eV   JEFF4 = 0.00 eV
         LLOYD
         SP-SREL
 
TAU      BZINT= POINTS  NKTAB= 250
 
ENERGY   GRID={5}  NE={30}
         ImE=0.0 Ry   EMIN=-0.2 Ry
 
SCF      NITER=900 MIX=0.20 VXC=PBE
         TOL=0.00001  MIXOP=0.20  ISTBRY=1
         FULLPOT
         QIONSCL=0.80
         NOSSITER
-----

* NiS2 case
FULLPOT (MODE SP-SREL, NTAB=50): OK!
LDA+U (VWN + AMF & AAL, SP-SREL): U=6.39 eV: fault (due to Japanese font ?)
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