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ABINIT(input files)

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■ k-point of input files for Abinit

space group data ( from VESTA )
-----
Triclinic: 1, 2 (a, b, c, alpha, beta, gamma)
Monoclinic: 3-15 (a, b, c, 90, beta, 90)
Orthorhombic: 16-74 (a, b, c, 90, 90, 90)
Tetragonal: 75-142 (a, a, c, 90, 90, 90)
Trigonal: 143-145, 147, 149-154, 156-159, 162-165 (a, a, c, 90, 90, 120)
Rhombohedral: 146, 148, 155, 160-161, 166-167 (a, a, c, 90, 90, 120)
Hexagonal: 168-194 (a, a, c, 90, 90, 120)
Cubic: 195-230 (a, a, a, 90, 90, 90)

A: 38-41
C: 5, 8, 9, 12, 15, 20, 21, 35-37, 63-68
R: 146, 148, 155, 160-161, 166-167
P: 1-4, 6, 7, 10, 11, 13, 14, 16-19, 25-34, 47-62, 75-78, 81, 83-86, 89-96, 99-106, 111-118, 123-138, 143-145, 147, 149-154, 156-159, 162-165, 168-194, 195, 198, 200, 201, 205, 207, 208, 212, 213, 215, 218, 221-224
F: 22, 42, 43, 69, 70, 196, 202, 203, 209, 210, 216, 219, 225-228
I: 23, 24, 44-46, 71-74, 79,  80, 82, 87, 88, 97, 98, 107-110, 119-122, 139-142, 197, 199, 204, 206, 211, 214, 217, 220, 229, 230

example ( from Crystal Studio Version 13 )
-----
spgroup 2, 4, 7, 9, 12, 14, 15, 23, 38, 58, 59, 60, 61, 62, 63, 64, 69, 74, 82, 113, 122, 130, 136, 139, 140, 141, 147, 156, 158, 160, 164, 166, 167, 205, 217, 218, 221, 229, 230
# Triclinic, Monoclinic, Orthorhombic, Tetragonal, Trigonal, Rhombohedral, and Cubic (no F type) case
  kptopt 1
  ngkpt 4 4 4
  nshiftk 1
  shiftk 0.5 0.5 0.5
-----
spgroup 174, 176, 180, 182, 186, 192, 194
# Hexagonal case
  kptopt 1
  ngkpt 4 4 4
  nshiftk 1
  shiftk 0.0 0.0 0.5
-----
spgroup 216, 225, 227
# Cubic (F type) case
  kptopt 1
  ngkpt 4 4 4
  nshiftk 4
  shiftk 0.5 0.5 0.5
           0.5 0.0 0.0
           0.0 0.5 0.0
           0.0 0.0 0.5
-----
--------------------------------------------------------------------------------
■ q-point of input files for phonon
qpt:
#Complete set of symmetry-inequivalent qpt chosen to be commensurate
# with kpt mesh so that only one set of GS wave functions is needed.
#Generated automatically by running GS calculation with kptopt=1,
# nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set
# file as qpt set. Set nstep=1 so only one iteration runs.

FCC
#Definition of the k-point grid
    ngkpt   4  4  4          
  nshiftk   4              # Use one copy of grid only (default)
   shiftk   0.0 0.0 0.5    # This gives the usual fcc Monkhorst-Pack grid
            0.0 0.5 0.0
            0.5 0.0 0.0
            0.5 0.5 0.5
     qpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
     qpt3   0.00000000E+00  0.00000000E+00  0.00000000E+00
     qpt4   2.50000000E-01  0.00000000E+00  0.00000000E+00
     qpt5   5.00000000E-01  0.00000000E+00  0.00000000E+00
     qpt6   2.50000000E-01  2.50000000E-01  0.00000000E+00
     qpt7   5.00000000E-01  2.50000000E-01  0.00000000E+00
     qpt8  -2.50000000E-01  2.50000000E-01  0.00000000E+00
     qpt9   5.00000000E-01  5.00000000E-01  0.00000000E+00
     qpt10 -2.50000000E-01  5.00000000E-01  2.50000000E-01

BCC (e.g. spgroup 229)
#k point grid
    kptopt 3
     ngkpt 4 4 4
   nshiftk 1
    shiftk 0.5 0.5 0.5
#Datasets 4 and above: Finite-wave-vector phonon calculations for other q vectors 
      qpt2 0.0 0.0 0.0
      qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
      qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
      qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
      qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00
      qpt7 5.00000000E-01 2.50000000E-01 0.00000000E+00
      qpt8 5.00000000E-01 5.00000000E-01 0.00000000E+00
      qpt9 2.50000000E-01 2.50000000E-01 2.50000000E-01
      qpt10 5.00000000E-01 2.50000000E-01 2.50000000E-01
      qpt11 5.00000000E-01 5.00000000E-01 2.50000000E-01
      qpt12 5.00000000E-01 5.00000000E-01 5.00000000E-01

HCP
#k point grid
    kptopt 3
     ngkpt 4 4 4
   nshiftk 1
    shiftk 0.0 0.0 0.5
#Datasets 4 and above: Finite-wave-vector phonon calculations for other q vectors 
      qpt2 0.0 0.0 0.0
      qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
      qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
      qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
      qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00
      qpt7 0.00000000E+00 0.00000000E+00 2.50000000E-01
      qpt8 2.50000000E-01 0.00000000E+00 2.50000000E-01
      qpt9 5.00000000E-01 0.00000000E+00 2.50000000E-01
      qpt10 2.50000000E-01 2.50000000E-01 2.50000000E-01
      qpt11 0.00000000E+00 0.00000000E+00 5.00000000E-01
      qpt12 2.50000000E-01 0.00000000E+00 5.00000000E-01
      qpt13 5.00000000E-01 0.00000000E+00 5.00000000E-01
      qpt14 2.50000000E-01 2.50000000E-01 5.00000000E-01
--------------------------------------------------------------------------------
■ input files for Abinit, Fe2VAl (225) case
References: Crystal Studio Version 13
# The internal logic of ABINIT prevents running of Cell Optimization Process together with the Response Function calculation of thermodynamic properties or phonon band structure or with the GW calculations, Plase run Cell Optimization process firest, and then use the optimized cell for the Response Function calculation of thermodynamic porperties or the phonon band structure or for the GW calculations.
--------------------------------------------------------------------------------
■ Ground State, Total Energy + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Bands and occupation
occopt 4
tsmear 0.0400000

#Self consistent cycles
iscf 7
ecut  8.00
nstep 50
toldfe 1.00e-010

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1 # (2: spin-orbit calculation)
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 1

--------------------------------------------------------------------------------
■ Ground State, Total Energy + Optimize Cell + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Bands and occupation
occopt 4
tsmear 0.0400000

#Self consistent cycles
iscf 7
ecut  8.00
nstep 50
toldfe 1.00e-010
# toldfe 1e-006
# tikdff 0.0001
# tolvrs 1e-012
# tolwfr 1e-016

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 2

#Cell Optimization

#Data Set 1
optcell1 0
ionmov1 2
getcell1 0
getxred1 0
ntime1 10
dilatmx1 1.05
ecutsm1 0.5
tolmxf1 5.00e-005

#Data Set 2
optcell2 1
ionmov2 3
getcell2 0
getxred2 -1
ntime2 10
dilatmx2 1.05
ecutsm2 0.5
tolmxf2 5.00e-005

#Common data for cell and coordinates
getcell 2
getxred 2
--------------------------------------------------------------------------------
■ Cell Optimization, Lattice Parameters and Atom Positions + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Bands and occupation
occopt 4
tsmear 0.0400000

#Self consistent cycles
iscf 7
ecut  8.00
nstep 50

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 2

#Cell Optimization

#Data Set 1
optcell1 0
ionmov1 2
getcell1 0
getxred1 0
ntime1 10
dilatmx1 1.05
ecutsm1 0.5
tolmxf1 5.00e-005
toldff1 5.00e-006

#Data Set 2
optcell2 1
ionmov2 3
getcell2 0
getxred2 -1
ntime2 10
dilatmx2 1.05
ecutsm2 0.5
tolmxf2 5.00e-005
toldff2 5.00e-006

#Common data for cell and coordinates

--------------------------------------------------------------------------------
■ Band Strucutre Calculation + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
            0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

#Bands and occupation
occopt 4
tsmear 0.0400000

#Self consistent cycles
iscf 7
ecut  8.00
nstep 50

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 2

#Band Structure

#Data Set 1
prtden1 1
toldfe1 1.00e-008

#Data Set 2
getden2 -1
iscf2 -2
tolwfr2 1.00e-022
enunit2 1
nband2 8
kptopt2 -9
ndivk2 10 12 6 4 1 7 8 6 12
kptbounds2 -0.25 0.25 0.25
           0.0 0.0 0.0
           0.5 0.0 0.0
           0.5 0.25 0.0
           0.375 0.375 0.0
           -0.25 0.25 0.25
           0.5 0.25 0.0
           0.5 0.5 0.0
           0.375 0.375 0.0
           0.0 0.0 0.0
--------------------------------------------------------------------------------
■ GW Calculation of Band Gap for Semicondyctires and Insulators + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
            0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Bands and occupation
occopt 4
tsmear 0.0400000

#Self consistent cycles
iscf 7
ecut  8.00
nstep 50

#Number of Data Sets
ndtset 3

#GW Band Gap

#Data Set 1: ground state calculation and of the kss file
nbandkss1 -1
nband1 9
toldfe1 1.00e-008
istwfk1 *1
symmorphi1 0

#Data Set 2: calculation of the screening (epsilon^-1 matrix for W)
optdriver2 3
getkss2 -1
nband2 100
ecutwfn2 4.0
ecuteps2 6.0
ppmfrq2 0.5
toldfe2 1.00e-008
istwfk2 *1
symmorphi2 0

#Data Set 3: calculation of the Self-Energy matrix elements (GW corrections)
optdriver3 4
getkss3 -2
getscr3 -1
nband3 100
ecutwfn3 5.0
ecutsigx3 6.0
toldfe3 1.00e-008
nkptgw3 1
kptgw3 -0.125 0.0 0.0 #K Point for GW Calculation
bdgw3 4 5 # Band Range for GW Calculation, Start Band Number, End Band Number
istwfk3 *1
symmorphi3 0
--------------------------------------------------------------------------------
■ GW Calculation of Band Width for conductors + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Bands and occupation
occopt 4
tsmear 0.0400000

#Self consistent cycles
iscf 7
ecut  8.00
nstep 50

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 3

#GW Band Width

#Data Set 1
kssform1 1
nbandkss1 30
nband1 8
istwfk1 *1
prtvol1 5
enunit1 1
toldfe1 1.00e-010

#Data Set 2
optdriver2 3
gwcalctyp2 2
getkss2 -1
nband2 30
ecutwfn2 4.0
ecuteps2 6.0
nfreqim2 4
nfreqre2 10
freqremax2 1.0
istwfk2 *1
prtvol2 5
enunit2 1
toldfe2 1.00e-010

#Data Set 3
optdriver3 4
gwcalctyp3 12
getkss3 -2
getscr3 -1
nband3 30
ecutwfn3 6.5
ecutsigx3 6.5
istwfk3 *1
prtvol3 5
enunit3 1
toldfe3 1.00e-010
nkptgw3 1
kptgw3 -0.125 0.0 0.0
bdgw3 4 5
--------------------------------------------------------------------------------
■ GW Calculation of Photo emission Spectra (PBE) + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Bands and occupation
occopt 4
tsmear 0.0400000

#Self consistent cycles
iscf 7
ecut  8.00
nstep 50

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 3

#GW Photo Emission Spectroscopy

#Data Set 1
kssform1 1
nbandkss1 30
nband1 8
istwfk1 *1
prtvol1 5
enunit1 1
toldfe1 1.00e-010

#Data Set 2
optdriver2 3
gwcalctyp2 2
getkss2 -1
nband2 30
ecutwfn2 4.0
ecuteps2 6.0
nfreqim2 4
nfreqre2 10
freqremax2 1.0
istwfk2 *1
prtvol2 5
enunit2 1
toldfe2 1.00e-010

#Data Set 3
optdriver3 4
gwcalctyp3 12
getkss3 -2
getscr3 -1
nband3 30
ecutwfn3 6.5
ecutsigx3 6.5
nfreqsp3 200
freqspmax3 2.0
istwfk3 *1
prtvol3 5
enunit3 1
toldfe3 1.00e-010
nkptgw3 1
kptgw3 -0.125 0.0 0.0
bdgw3 4 5
--------------------------------------------------------------------------------
■ Spin Polarization and Magnetisation + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

#Bands and occupation
occopt 4
tsmear 0.0400000

#Self consistent cycles
iscf 7
ecut  8.00
nstep 50
toldfe 1.00e-010

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
 ndtset 1
--------------------------------------------------------------------------------
■ TDDFT Calculation of Electronic Excitation Energies + spin
# The TDDFT approach to electronic excitation energies in ABINIT is only valid for finite systems (atoms, molecules, clustrs). Actually, only one k-point can be used, and a 'box center' must be defined, close to the center of gravity of the system.

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
          0.000000000     0.000000000     0.000000000
          0.500000000     0.000000000     0.000000000
#k point grid
kptopt 0
nkpt 1
kpt 0 0 0

#Bands and occupation

#Self consistent cycles
iscf 7
ecut  8.00
nstep 50
diemac  2.00
diemix 0.5

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 2

#Dataset 1: SCF Ground State
iscf1 5
prtden1 1
nband1 11
nbdbuf1 0
boxcenter1     2.721456009     0.907152003     0.907152003
tolwfr1 1.00e-016

#Dataset 2: TDDFT
iscf2 -1
getden2 -1
getwfk2 -1
nband2 18
nbdbuf2 0
boxcenter2     2.721456009     0.907152003     0.907152003
tolwfr2 1.00e-012
--------------------------------------------------------------------------------
■ BP + FD for Born Effective Charge, Dielectruc Constant with Clamped Ions + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

#Bands and occupation
occopt 4
tsmear 0.0400000

#Self consistent cycles
iscf 5
ixc 3
ecut  8.00
nstep 50

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 11

#Common Data
nband 11
nbdbuf 0
toldfe 1.00e-012

jdtset 11
           21 22 23 24 25
           31 32 33 34 35

berryopt11 -1
rfdir11 1 1 1

 berryopt21  4       efield21   0.0001  0.0001  0.0001    getwfk21  11
 berryopt22  4       efield22   0.0002  0.0002  0.0002    getwfk22  21
 berryopt23  4       efield23   0.0003  0.0003  0.0003    getwfk23  22
 berryopt24  4       efield24   0.0004  0.0004  0.0004    getwfk24  23
 berryopt25  4       efield25   0.0005  0.0005  0.0005    getwfk25  24

 berryopt31  4       efield31  -0.0001 -0.0001 -0.0001    getwfk31  11
 berryopt32  4       efield32  -0.0002 -0.0002 -0.0002    getwfk32  31
 berryopt33  4       efield33  -0.0003 -0.0003 -0.0003    getwfk33  32
 berryopt34  4       efield34  -0.0004 -0.0004 -0.0004    getwfk34  33
 berryopt35  4       efield35  -0.0005 -0.0005 -0.0005    getwfk35  34
--------------------------------------------------------------------------------
■ BP + FD for Born Effective Charge, Dielectruc Constant and Piezoelectric Constant with Rekaxed Ions + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

#Bands and occupation
occopt 4
tsmear 0.0400000

#Self consistent cycles
iscf 5
ixc 3
ecut  8.00
nstep 50

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 11

#Common Data
nband 11
nbdbuf 0
toldfe 1.00e-012

#Relaxation of atomic positions
optcell 0
ionmov 2
tolmxf 5.00e-005
ntime 10

jdtset 11
           21 22 23 24 25
           31 32 33 34 35

berryopt11 -1
rfdir11 1 1 1

 berryopt21  4       efield21   0.0001  0.0001  0.0001    getwfk21  11
 berryopt22  4       efield22   0.0002  0.0002  0.0002    getwfk22  21
 berryopt23  4       efield23   0.0003  0.0003  0.0003    getwfk23  22
 berryopt24  4       efield24   0.0004  0.0004  0.0004    getwfk24  23
 berryopt25  4       efield25   0.0005  0.0005  0.0005    getwfk25  24

 berryopt31  4       efield31  -0.0001 -0.0001 -0.0001    getwfk31  11
 berryopt32  4       efield32  -0.0002 -0.0002 -0.0002    getwfk32  31
 berryopt33  4       efield33  -0.0003 -0.0003 -0.0003    getwfk33  32
 berryopt34  4       efield34  -0.0004 -0.0004 -0.0004    getwfk34  33
 berryopt35  4       efield35  -0.0005 -0.0005 -0.0005    getwfk35  34
--------------------------------------------------------------------------------
■ Response function (RF) Calculation for Born Effective Charge and Dielectric Constant + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Bands and occupation

#Self consistent cycles
iscf 5
ecut  8.00
nstep 50
diemac 12.00

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 3

#Dataset 1: Initial self-consistent run
iscf1 5
tolvrs1 1.00e-018

#Dataset 2: Response Function calculation : d/dk
getwfk2 -1
iscf2 -3
kptopt2 2
nqpt2 1
qpt2 0 0 0
rfelfd2 2
rfdir2 1 0 0
tolwfr2 1.00e-022

#Dataset 3: Response Function calculation : electric field perturbation and phonons
getddk3 -1
getwfk3 -2
iscf3 5
kptopt3 2
nqpt3 1
qpt3 0 0 0
rfphon3 1
rfatpol3 1 16
rfelfd3 3
rfdir3 1 1 1
tolvrs3 1.00e-014
--------------------------------------------------------------------------------
■ Response function (RF) Calculation for Interatomic Forces and Thermodynamic Properties + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 3
ngkpt 6 6 6
nshiftk 4
shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Bands and occupation

#Self consistent cycles
iscf 5
ecut  8.00
nstep 50
diemac 12.00

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Other common parameters
nqpt 1
getwfk 1
rfphon 1
rfatpol 1 16
rfdir 1 1 1
tolvrs 1.00e-010

#Dataset 1: Ground state self-consistency
getwfk1 0
kptopt1 1
nqpt1 0
rfphon1 0
tolvrs1 1.00e-018

#Dataset 2: Response function calculation of d/dk wave function 
iscf2 -3
kptopt2 2
rfphon2 0
rfelfd2 2
tolvrs2 0.0
tolwfr2 1.00e-022

#Dataset 3: Response function calculation of Q=0 phonons and electric field pert 
getddk3 -1
kptopt3 2
rfelfd3 3

#Datasets 4 and above: Finite-wave-vector phonon calculations for other q vectors 
      qpt2 0.0 0.0 0.0
      qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
      qpt4 1.66666667E-01 0.00000000E+00 0.00000000E+00
      qpt5 3.33333333E-01 0.00000000E+00 0.00000000E+00
      qpt6 5.00000000E-01 0.00000000E+00 0.00000000E+00
      qpt7 1.66666667E-01 1.66666667E-01 0.00000000E+00
      qpt8 3.33333333E-01 1.66666667E-01 0.00000000E+00
      qpt9 5.00000000E-01 1.66666667E-01 0.00000000E+00
      qpt10 3.33333333E-01 3.33333333E-01 0.00000000E+00
      qpt11 5.00000000E-01 3.33333333E-01 0.00000000E+00
      qpt12 5.00000000E-01 5.00000000E-01 0.00000000E+00
      qpt13 1.66666667E-01 1.66666667E-01 1.66666667E-01
      qpt14 3.33333333E-01 1.66666667E-01 1.66666667E-01
      qpt15 5.00000000E-01 1.66666667E-01 1.66666667E-01
      qpt16 3.33333333E-01 3.33333333E-01 1.66666667E-01
      qpt17 5.00000000E-01 3.33333333E-01 1.66666667E-01
      qpt18 5.00000000E-01 5.00000000E-01 1.66666667E-01
      qpt19 3.33333333E-01 3.33333333E-01 3.33333333E-01
      qpt20 5.00000000E-01 3.33333333E-01 3.33333333E-01
      qpt21 5.00000000E-01 5.00000000E-01 3.33333333E-01
      qpt22 5.00000000E-01 5.00000000E-01 5.00000000E-01

#Number of Data Sets
ndtset 22
--------------------------------------------------------------------------------
■ Response function (RF) Calculation for Computation of Phonon Band Structures + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 3
ngkpt 6 6 6
nshiftk 4
shiftk 0.5 0.5 0.5
           0.5 0.0 0.0
           0.0 0.5 0.0
           0.0 0.0 0.5

#Bands and occupation

#Self consistent cycles
iscf 5
ecut  8.00
nstep 50
diemac 12.00

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Other common parameters
nqpt 1
getwfk 1
rfphon 1
rfatpol 1 16
rfdir 1 1 1
tolvrs 1.00e-010

#Dataset 1: Ground state self-consistency
getwfk1 0
kptopt1 1
nqpt1 0
rfphon1 0
tolvrs1 1.00e-018

#Dataset 2: Response function calculation of d/dk wave function 
iscf2 -3
kptopt2 2
rfphon2 0
rfelfd2 2
tolvrs2 0.0
tolwfr2 1.00e-022

#Dataset 3: Response function calculation of Q=0 phonons and electric field pert 
getddk3 -1
kptopt3 2
rfelfd3 3

#Datasets 4 and above: Finite-wave-vector phonon calculations for other q vectors 
      qpt2 0.0 0.0 0.0
      qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
      qpt4 1.66666667E-01 0.00000000E+00 0.00000000E+00
      qpt5 3.33333333E-01 0.00000000E+00 0.00000000E+00
      qpt6 5.00000000E-01 0.00000000E+00 0.00000000E+00
      qpt7 1.66666667E-01 1.66666667E-01 0.00000000E+00
      qpt8 3.33333333E-01 1.66666667E-01 0.00000000E+00
      qpt9 5.00000000E-01 1.66666667E-01 0.00000000E+00
      qpt10 3.33333333E-01 3.33333333E-01 0.00000000E+00
      qpt11 5.00000000E-01 3.33333333E-01 0.00000000E+00
      qpt12 5.00000000E-01 5.00000000E-01 0.00000000E+00
      qpt13 1.66666667E-01 1.66666667E-01 1.66666667E-01
      qpt14 3.33333333E-01 1.66666667E-01 1.66666667E-01
      qpt15 5.00000000E-01 1.66666667E-01 1.66666667E-01
      qpt16 3.33333333E-01 3.33333333E-01 1.66666667E-01
      qpt17 5.00000000E-01 3.33333333E-01 1.66666667E-01
      qpt18 5.00000000E-01 5.00000000E-01 1.66666667E-01
      qpt19 3.33333333E-01 3.33333333E-01 3.33333333E-01
      qpt20 5.00000000E-01 3.33333333E-01 3.33333333E-01
      qpt21 5.00000000E-01 5.00000000E-01 3.33333333E-01
      qpt22 5.00000000E-01 5.00000000E-01 5.00000000E-01

#Number of Data Sets
ndtset 22

--------------------------------------------------------------------------------
■ Optic Calculation + spin
# Frequencry Rnge(1 Ha = 27.2111 eV)
# Max Frequency 1, Frequency Step 0.01
# Linear Optical Dielectric Tensor(x=1, y=2, z=3), Number of Components 3, Components 11, 33, 23
# Non-Linear Optical Susceptivility(x=1, y=2, z=3), Number of Components 2, Components 123, 222

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Bands and occupation
occopt 4
tsmear 0.0400000

#Self consistent cycles
iscf 3
ecut  8.00
nstep 50
tolwfr 1.00e-020

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 6

#Dataset 1: SC run with kpoints in the IBZ
iscf1 3
kptopt1 1
nband1 4
nstep1 25
nbdbuf1 0
prtden1 1
getden1 0
getwfk1 0

#Dataset 2: NSC run with large number of bands, and points in the IBZ
iscf2 -2
kptopt2 1
nband2 30
nstep2 25
getden2 -1
getwfk2 -1

#Dataset 3: NSC run with large number of bands, and points in the the full BZ
iscf3 -2
kptopt3 3
nband3 30
nstep3 25
getden3 -2
getwfk3 -1

#Dataset 4: ddk response function along axis 1
iscf4 -3
kptopt4 3
nband4 30
nstep4 1
nline4 0
nqpt4 1
qpt4 0 0 0
rfdir4 1 0 0
rfelfd4 2
getwfk4 -1

#Dataset 5: ddk response function along axis 2
iscf5 -3
kptopt5 3
nband5 30
nstep5 1
nline5 0
nqpt5 1
qpt5 0 0 0
rfdir5 0 1 0
rfelfd5 2
getwfk5 -2

#Dataset 6: ddk response function along axis 3
iscf6 -3
kptopt6 3
nband6 30
nstep6 1
nline6 0
nqpt6 1
qpt6 0 0 0
rfdir6 0 0 1
rfelfd6 2
getwfk6 -3

--------------------------------------------------------------------------------
■ Elastic Study, Elastic Constant and/or Piezoelectricic Constant + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
            0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Bands and occupation

#Self consistent cycles
iscf 5
ecut  8.00
nstep 50
diemac 12.00

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 3

#Dataset 1: Initial self-consistent run
iscf1 5
tolvrs1 1.00e-018

#Dataset 2: Calculate the ddk wf's - needed for piezoelectric tensor and Born effective charges in dataset 3
getwfk2 -1
iscf2 -3
kptopt2 2
nqpt2 1
qpt2 0 0 0
rfelfd2 2
rfdir2 1 1 1
tolwfr2 1.00e-020

#Dataset 3: Response-function calculations for all needed perturbations
getddk3 -1
getwfk3 -2
iscf3 5
kptopt3 2
nqpt3 1
qpt3 0 0 0
rfphon3 1
rfatpol3 1 16
rfstrs3 3
rfdir3 1 1 1
tolvrs3 1.00e-014
--------------------------------------------------------------------------------
■ Elastic Study, Elastic Constant and/or Piezoelectricic Constant + optimize cell + spin[

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

#Bands and occupation

#Self consistent cycles
iscf 5
ecut  8.00
nstep 50
diemac 12.00

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 5

#Cell Optimization

#Data Set 1
optcell1 0
ionmov1 2
getcell1 0
getxred1 0
ntime1 10
dilatmx1 1.05
ecutsm1 0.5
tolmxf1 5.00e-005
toldff1 5.00e-006

#Data Set 2
optcell2 1
ionmov2 3
getcell2 0
getxred2 -1
ntime2 10
dilatmx2 1.05
ecutsm2 0.5
tolmxf2 5.00e-005
toldff2 5.00e-006

#Common data for cell and coordinates
getcell 2
getxred 2

#Dataset 3: Initial self-consistent run
iscf3 5
tolvrs3 1.00e-018

#Dataset 4: Calculate the ddk wf's - needed for piezoelectric tensor and Born effective charges in dataset 3
getwfk4 -1
iscf4 -3
kptopt4 2
nqpt4 1
qpt4 0 0 0
rfelfd4 2
rfdir4 1 1 1
tolwfr4 1.00e-020

#Dataset 5: Response-function calculations for all needed perturbations
getddk5 -1
getwfk5 -2
iscf5 5
kptopt5 2
nqpt5 1
qpt5 0 0 0
rfphon5 1
rfatpol5 1 16
rfstrs5 3
rfdir5 1 1 1
tolvrs5 1.00e-014

--------------------------------------------------------------------------------
■ Elastic Study for Metals + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Bands and occupation
occopt 4
tsmear 0.0400000

#Self consistent cycles
iscf 7
ecut  8.00
nstep 50

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 4

#Dataset 1: Initial self-consistent run
iscf1 5
tolvrs1 1.00e-018

#Dataset 2: Additional iteration to print density
getwfk2 -1
prtden2 1
tolvrs2 1.00e-018

#Dataset 3: Converge unoccupied wave functions
getden3 -1
getwfk3 -1
tolwfr3 5.00e-019

#Dataset 4: Response-function calculations for all needed perturbations
getwfk4 -1
kptopt4 2
nqpt4 1
qpt4 0 0 0
rfdir4 1 1 1
rfstrs4 3
tolvrs4 1.00e-014
--------------------------------------------------------------------------------
■ Elastic Study for Metals + optimize cell + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Bands and occupation
occopt 4
tsmear 0.0400000

#Self consistent cycles
iscf 5
ecut  8.00
nstep 50

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 6

#Cell Optimization

#Data Set 1
optcell1 0
ionmov1 2
getcell1 0
getxred1 0
ntime1 10
dilatmx1 1.05
ecutsm1 0.5
tolmxf1 5.00e-005
toldff1 5.00e-006

#Data Set 2
optcell2 1
ionmov2 3
getcell2 0
getxred2 -1
ntime2 10
dilatmx2 1.05
ecutsm2 0.5
tolmxf2 5.00e-005
toldff2 5.00e-006

#Common data for cell and coordinates
getcell 2
getxred 2

#Dataset 3: Initial self-consistent run
iscf3 5
tolvrs3 1.00e-018

#Dataset 4: Additional iteration to print density
getwfk4 -1
prtden4 1
tolvrs4 1.00e-018

#Dataset 5: Converge unoccupied wave functions
getden5 -1
getwfk5 -1
tolwfr5 5.00e-019

#Dataset 6: Response-function calculations for all needed perturbations
getwfk6 -1
kptopt6 2
nqpt6 1
qpt6 0 0 0
rfdir6 1 1 1
rfstrs6 3
tolvrs6 1.00e-014

--------------------------------------------------------------------------------
■ DFPT for Static Non-Linear Properties + spin

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

#Bands and occupation

#Self consistent cycles
iscf 5
ixc 3
ecut  8.00
nstep 100
diemac  3.00

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0 

#Number of Data Sets
ndtset 4

#Dataset 1: scf calculation: GS WF in the IBZ
kptopt1 1
prtden1 1
toldfe1 1.00e-012

#Dataset 2: non scf calculation: GS WF in the whole BZ with time reversal symmetry
kptopt2 2
iscf2 -2
getden2 -1
getwfk2 -1
tolwfr2 1.00e-022
nband2 4

#Dataset 3: ddk on the MP grid of k-points
kptopt3 2
rfdir3 1 1 1
rfelfd3 2
getwfk3 -1
tolwfr3 1.00e-022
nband3 4

#Dataset 4: strain response
kptopt4 2
rfdir4 1 1 1
rfstrs4 3
getwfk4 -2
getddk4 -1
toldfe4 1.00e-012
nband4 4
--------------------------------------------------------------------------------
■ DFPT for Static Non-Linear Properties + Optimize Cell
# ixc = 2, 3, 4, 5, 6, 20, 21 or 22 are not allowed when nsppol = 2 for spin polarization! Plase select a different ixc.

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Bands and occupation

#Self consistent cycles
iscf 5
ixc 3
ecut  8.00
nstep 100
diemac  3.00

#Number of Data Sets
ndtset 6

#Cell Optimization

#Data Set 1
optcell1 0
ionmov1 2
getcell1 0
getxred1 0
ntime1 10
dilatmx1 1.05
ecutsm1 0.5
tolmxf1 5.00e-005
toldff1 5.00e-006

#Data Set 2
optcell2 1
ionmov2 3
getcell2 0
getxred2 -1
ntime2 10
dilatmx2 1.05
ecutsm2 0.5
tolmxf2 5.00e-005
toldff2 5.00e-006

#Common data for cell and coordinates
getcell 2
getxred 2

#Dataset 3: scf calculation: GS WF in the IBZ
kptopt3 1
prtden3 1
toldfe3 1.00e-012

#Dataset 4: non scf calculation: GS WF in the whole BZ with time reversal symmetry
kptopt4 2
iscf4 -2
getden4 -1
getwfk4 -1
tolwfr4 1.00e-022
nband4 4

#Dataset 5: ddk on the MP grid of k-points
kptopt5 2
rfdir5 1 1 1
rfelfd5 2
getwfk5 -1
tolwfr5 1.00e-022
nband5 4

#Dataset 6: strain response
kptopt6 2
rfdir6 1 1 1
rfstrs6 3
getwfk6 -2
getddk6 -1
toldfe6 1.00e-012
nband6 4

--------------------------------------------------------------------------------
■ Conductivity Calculation, Norm Conservi + spin
# Omega Range for Conductivity Calculation (1 Ha = 27.211 eV)
# Max Omega, Omega Step
# Conductivity calculation with norm conserving pseudopotential in ABINIT is not stable, the results might not be correct. It is not recommended to do any significant calculaton with this method.

acell     10.88582403     10.88582403     10.88582403
angdeg     90.00000000     90.00000000     90.00000000
spgroup 225
brvltt 3
spgaxor 1
spgorig 1
chkprim 0
natom 16
natrd 3
ntypat 3
znucl 26 23 13
typat 1 2 3
xred     0.250000000     0.250000000     0.250000000
           0.000000000     0.000000000     0.000000000
           0.500000000     0.000000000     0.000000000
#k point grid
kptopt 0
nkpt 1
kpt 0.0 0.0 0.0

#Bands and occupation
occopt 4
tsmear 0.0002000

#Self consistent cycles
iscf 7
ecut  8.00
nstep 30

#Spin Polarization and Magnetisation
nsppol 2
nspden 2
nspinor 1
spinat 0 0 0
         0 0 0
         0 0 0

#Number of Data Sets
ndtset 5

#Common Data for Conductivity Calculation
enunit 2
prtvol 1
nband 20
wtk 1.0
kptnrm 1.0

#Dataset 1: SCF ground state run
iscf1 3
nqpt1 0
prtden1 1
toldfe1 1.00e-010

#Dataset 2: NSC run
iscf2 -2
nqpt2 0
getden2 -1
getwfk2 -1
tolwfr2 1.00e-022

#Dataset 3: ddk response function
iscf3 -3
nqpt3 1
qpt3 0.0 0.0 0.0
rfdir3 1 0 0
rfelfd3 2
getwfk3 -1
tolwfr3 1.00e-022

#Dataset 4: ddk response function
iscf4 -3
nqpt4 1
qpt4 0.0 0.0 0.0
rfdir4 0 1 0
rfelfd4 2
getwfk4 -2
tolwfr4 1.00e-022

#Dataset 5: ddk response function
iscf5 -3
nqpt5 1
qpt5 0.0 0.0 0.0
rfdir5 0 0 1
rfelfd5 2
getwfk5 -3
tolwfr5 1.00e-022

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