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# Crystalline silicon : computation of the total energy
# 1: ground state
# 2: KSS file
# 3: self-consistent GW

ndtset 3

###################################################################
# Dataset 1
prtden1 1           # write out the density for the KSS run
###################################################################

###################################################################
#Dataset 2
iscf2       -2      # non-self-consistent run
getden2     -1      # read previous density
nband2     100
nbandkss2  100
kssform2     3 
###################################################################

###################################################################
#Dataset 3
optdriver3   8      # self-consistent GW
gwcalctyp3  29      # QPscGW with contour integration
gw_sctype3   4      # full self-consistency
gw_toldfeig3 0.0018 # self-consistency tolerance for eigenvalues 0.05 eV
gw_nstep3    5      # should be sufficient
gw_sigxcore3 1      # evaluate core orbitals on Fock-level
gwpara3      1      # parallelize over k-points
getkss3     -1      # get KSS from previous dataset
nband3     100      # bands for the screening calculation
symchi3      1      # symmetrize susceptibility
spmeth3      1      # use spectral method
ecutwfn3     5.0    # automatically set to ecut if not specified
ecuteps3     4.0    # dimension of the screening matrix
ecutsigx3   20.0    # cutoff for the Coulomb matrix
                    # Use contour deformation for the GW calculation
nfreqim3    10      # number of imaginary frequencies
nfreqre3    20      # number of real frequencies
freqremax3   4.0    # maximum real frequency
nomegasf3  200      # frequencies for spectral method

nkptgw3    10
kptgw3              # kpts for the GW calculation, same as for groundstate run
                       0.00000000E+00  0.00000000E+00  0.00000000E+00
                       2.00000000E-01  0.00000000E+00  0.00000000E+00
                       4.00000000E-01  0.00000000E+00  0.00000000E+00
                       2.00000000E-01  2.00000000E-01  0.00000000E+00
                       4.00000000E-01  2.00000000E-01  0.00000000E+00
                      -4.00000000E-01  2.00000000E-01  0.00000000E+00
                      -2.00000000E-01  2.00000000E-01  0.00000000E+00
                       4.00000000E-01  4.00000000E-01  0.00000000E+00
                      -4.00000000E-01  4.00000000E-01  0.00000000E+00
                      -4.00000000E-01  4.00000000E-01  2.00000000E-01
bdgw3          
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15
           1 15

###################################################################

#do not use time-reversal symmetry
istwfk *1

#PBE xc functional
ixc 11

#Definition of the unit cell
acell 3*10.18          # This is equivalent to   10.18 10.18 10.18
rprim  0.0  0.5  0.5   # In lessons 1 and 2, these primitive vectors
       0.5  0.0  0.5   # (to be scaled by acell) were 1 0 0  0 1 0  0 0 1
       0.5  0.5  0.0   # that is, the default.

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 14          # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Silicon.

#Definition of the atoms
natom 2           # There are two atoms
typat 1 1         # They both are of type 1, that is, Silicon.
xred              # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   0.0  0.0  0.0  # Triplet giving the REDUCED coordinate of atom 1.
   1/4  1/4  1/4  # Triplet giving the REDUCED coordinate of atom 2.
                  # Note the use of fractions (remember the limited
                  # interpreter capabilities of ABINIT)

nsppol 2
spinat
        0 0 2
        0 0 2

#Definition of the planewave basis set
ecut  5.0
pawecutdg 20.0

#Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
ngkpt 5 5 5
nshiftk 1
shiftk 0.0 0.0 0.0

#Definition of the SCF procedure
nstep 20          # Maximal number of SCF cycles
#toldfe 1.0d-7     # Will stop when, twice in a row, the difference
                  # between two consecutive evaluations of total energy
                  # differ by less than toldfe (in Hartree)
                  # This value is way too large for most realistic studies of materials
diemac 12.0       # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescription for bulk silicon.

#Magic for the nscf run
tolwfr  1.0d-10

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 *************** KS Energies *******************

 rdqps: reading QP wavefunctions of the previous step 
        looking for file Si_GW_i_DS3_QPS
 file not found, 1st iteration initialized with KS eigenelements


 sigma : calculating QP occupation numbers 

 top of valence       [eV]   0.85
 bottom of conduction [eV]   1.47
 Fermi energy         [eV]   1.16

 planewave contribution to nelect:    8.1721
-P-0000
-P-0000  m_wfs.F90:5273:ERROR
-P-0000   ug for (band, ik_ibz, spin): 11 1 2  is not stored in memory!
-P-0000
-P-0000  leave_new : decision taken to exit ...