At the very end of src/setup/setup.F add:
Code: Select all
print*, 'k%units', k%units
call k_ibz2bz(k,'a',.true.)
do i1=1,k%nbz
print*, i1, k%ptbz(i1,:)
end do
print*, 'k%units', k%units
end subroutine
Then analize for example the 125th point, it is: -0.6 -04 -0.2 (out 1BZ?), while I was expecting: 0.4 -0.4 -0.2 (in 1BZ).
This is the input for GS calculation with PWscf
SCF.in
Code: Select all
&control
calculation = 'scf',
restart_mode='from_scratch',
prefix='Si',
pseudo_dir = '/Users/thunder/Work/PSEUDO',
outdir='/Users/thunder/Work/scratch/TEST_GW/Si_555_007',
verbosity='high'
/
&system
ibrav=2, celldm(1)=10.21,
nat=2, ntyp=1,
ecutwfc=40.0,
nbnd=5
/
&electrons
/
ATOMIC_SPECIES
Si 28.0855 Si.pz-vbc.UPF
Si 28.0855 Si.pz-vbc.UPF
ATOMIC_POSITIONS crystal
Si 0.0000000 0.000000 0.0000000
Si 0.2500000 0.250000 0.2500000
K_POINTS (automatic)
5 5 5 0 0 0
NSCF.in
Code: Select all
&control
calculation = 'nscf',
restart_mode='from_scratch',
prefix='Si',
pseudo_dir = '/Users/thunder/Work/PSEUDO',
outdir='/Users/thunder/Work/scratch/TEST_GW/Si_555_007',
verbosity='high',
wf_collect=.true.
/
&system
ibrav=2, celldm(1)=10.21,
nat=2, ntyp=1,
ecutwfc=40.0,
nbnd=9,
force_symmorphic=.true.
/
&electrons
/
ATOMIC_SPECIES
Si 28.0855 Si.pz-vbc.UPF
Si 28.0855 Si.pz-vbc.UPF
ATOMIC_POSITIONS crystal
Si 0.0000000 0.000000 0.0000000
Si 0.2500000 0.250000 0.2500000
K_POINTS (automatic)
5 5 5 0 0 0
Marco