# FCC Aluminum metal.
# el-phonon test
# Volume at 100% of equilibrium volume
# This file will calculate the perturbation for a particular,
# phonon, for the datasets 3 to 6 in elph-core.in.
 
ndtset 4
jdtset 3 4 5 6
 
# FCC Aluminum metal.
# el-phonon test
# Volume at 100% of equilibrium volume
# elph-core.in file output from elph-makecore.sh


# Tell abinip to only have the master node read the wavefunction
# file from disk and broadcase it to the other nodes.
localrdwf 0

#
# Datasets definitions
#

#Input that is common to most datasets, but not all
  getden 1
  getwfk 2
  kptopt 3
    nqpt 1

#Dataset 1 : SCF 

  getden1  0
  getwfk1  0
  kptopt1  1
    nqpt1  0
  prtden1  1
  tolvrs1  1.0d-13
 
#Dataset 2 : non-SCF for all k points

  getden2  1
  getwfk2  1
    iscf2 -2
    nqpt2  0
  tolwfr2  1.0d-22


# Even datasets from here on out calculate non-SCF K+Q wfn's
# Odd datasets calculate response function
#
#Dataset 3: non-SCF at q=0.00000000E+00  0.00000000E+00  0.00000000E+00

    iscf3  -2
  tolwfr3  1.0d-22

     qpt3   0.00000000E+00  0.00000000E+00  0.00000000E+00

#Dataset 4: RF at q=0.00000000E+00  0.00000000E+00  0.00000000E+00

  getwfq4  3
    iscf4  3
 rfatpol4  1 1
   rfdir4  1 0 0
  rfphon4  1
  tolvrs4  1.0d-10

     qpt4   0.00000000E+00  0.00000000E+00  0.00000000E+00

#Dataset 5: RF at q=0.00000000E+00  0.00000000E+00  0.00000000E+00

  getwfq5  3
    iscf5  3
 rfatpol5  1 1
   rfdir5  0 1 0
  rfphon5  1
  tolvrs5  1.0d-10

     qpt5   0.00000000E+00  0.00000000E+00  0.00000000E+00

#Dataset 6: RF at q=0.00000000E+00  0.00000000E+00  0.00000000E+00

  getwfq6  3
    iscf6  3
 rfatpol6  1 1
   rfdir6  0 0 1
  rfphon6  1
  tolvrs6  1.0d-10

     qpt6   0.00000000E+00  0.00000000E+00  0.00000000E+00


###########################################################################
# Common Input variables

prtvol  3

#Definition of unit cell
acell 3*7.6395      # Cubic crystal, so same in all directions
rprim    0 .5 .5    # FCC primitive vectors
        .5  0 .5  
        .5 .5  0

#Definition of atom types
ntypat   1          # Only one type - Aluminum
znucl   13          # Al atoms

#Definition of the atoms
natom    1          # We have only one atom in an FCC primitive unit cell
typat    1          # Select the first type, aluminum
xred                # Give triplets indicating where the atoms are
    0   0   0



#Bands/Occupation/Temperature options
nband   6           # Identify the number of bands for which to calculate
tsmear  0.005       # Give the temperature factor for electronic states
occopt  3           # We want to use Fermi-Dirac temperature smearing and metallic occupation


#K-point grid generation
ngkpt   12  12  12  # We're generating a Monkhorst-Pack grid
#ngkpt   10  10  10
nshiftk 4           # These are the shiftk's recommended for fcc
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
#nshiftk 1           # These are the shiftk's recommended for fcc
#shiftk  0.0 0.0 0.0

#SCF convergence variables
nstep   100         # Maximal number of steps for SCF
ecut    3
#ecut   30.0         # Convergence about 30, but make ecut a little higher to get boxcut 
                    # close to 2
diemix  0.3

# Make sure there are two bands for buffer convergence
nbdbuf 2