Commit 2e09e4e2 authored by giannozz's avatar giannozz

*.in files should not be in reference/ directory

parent aba7e8fb
&control
calculation='nscf'
pseudo_dir='/home/giannozz/q-e-mio/pseudo',
outdir='/home/giannozz/q-e-mio/tempdir',
prefix='di'
/
&system
ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
ecutwfc =40.0, nbnd = 4,
/
&electrons
conv_thr = 1.0d-11
/
ATOMIC_SPECIES
C 12.0 C.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
C -0.25 -0.25 -0.25
C 0.0 0.0 0.0
K_POINTS {crystal}
64
0.0000 0.0000 0.0000 0.0156250
0.0000 0.2500 0.0000 0.0156250
0.0000 0.5000 0.0000 0.0156250
0.0000 0.7500 0.0000 0.0156250
0.2500 0.0000 0.0000 0.0156250
0.2500 0.2500 0.0000 0.0156250
0.2500 0.5000 0.0000 0.0156250
0.2500 0.7500 0.0000 0.0156250
0.5000 0.0000 0.0000 0.0156250
0.5000 0.2500 0.0000 0.0156250
0.5000 0.5000 0.0000 0.0156250
0.5000 0.7500 0.0000 0.0156250
0.7500 0.0000 0.0000 0.0156250
0.7500 0.2500 0.0000 0.0156250
0.7500 0.5000 0.0000 0.0156250
0.7500 0.7500 0.0000 0.0156250
0.0000 0.0000 0.2500 0.0156250
0.0000 0.2500 0.2500 0.0156250
0.0000 0.5000 0.2500 0.0156250
0.0000 0.7500 0.2500 0.0156250
0.2500 0.0000 0.2500 0.0156250
0.2500 0.2500 0.2500 0.0156250
0.2500 0.5000 0.2500 0.0156250
0.2500 0.7500 0.2500 0.0156250
0.5000 0.0000 0.2500 0.0156250
0.5000 0.2500 0.2500 0.0156250
0.5000 0.5000 0.2500 0.0156250
0.5000 0.7500 0.2500 0.0156250
0.7500 0.0000 0.2500 0.0156250
0.7500 0.2500 0.2500 0.0156250
0.7500 0.5000 0.2500 0.0156250
0.7500 0.7500 0.2500 0.0156250
0.0000 0.0000 0.5000 0.0156250
0.0000 0.2500 0.5000 0.0156250
0.0000 0.5000 0.5000 0.0156250
0.0000 0.7500 0.5000 0.0156250
0.2500 0.0000 0.5000 0.0156250
0.2500 0.2500 0.5000 0.0156250
0.2500 0.5000 0.5000 0.0156250
0.2500 0.7500 0.5000 0.0156250
0.5000 0.0000 0.5000 0.0156250
0.5000 0.2500 0.5000 0.0156250
0.5000 0.5000 0.5000 0.0156250
0.5000 0.7500 0.5000 0.0156250
0.7500 0.0000 0.5000 0.0156250
0.7500 0.2500 0.5000 0.0156250
0.7500 0.5000 0.5000 0.0156250
0.7500 0.7500 0.5000 0.0156250
0.0000 0.0000 0.7500 0.0156250
0.0000 0.2500 0.7500 0.0156250
0.0000 0.5000 0.7500 0.0156250
0.0000 0.7500 0.7500 0.0156250
0.2500 0.0000 0.7500 0.0156250
0.2500 0.2500 0.7500 0.0156250
0.2500 0.5000 0.7500 0.0156250
0.2500 0.7500 0.7500 0.0156250
0.5000 0.0000 0.7500 0.0156250
0.5000 0.2500 0.7500 0.0156250
0.5000 0.5000 0.7500 0.0156250
0.5000 0.7500 0.7500 0.0156250
0.7500 0.0000 0.7500 0.0156250
0.7500 0.2500 0.7500 0.0156250
0.7500 0.5000 0.7500 0.0156250
0.7500 0.7500 0.7500 0.0156250
&inputpp
outdir = '/home/giannozz/q-e-mio/tempdir/'
prefix = 'di'
seedname = 'diamond.lib'
spin_component = 'none'
write_mmn = .true.
write_amn = .true.
write_unk = .false.
wan_mode = 'library'
/
&inputpp
outdir = '/home/giannozz/q-e-mio/tempdir/'
prefix = 'di'
seedname = 'diamond.sa'
spin_component = 'none'
write_mmn = .true.
write_amn = .true.
write_unk = .false.
wan_mode = 'standalone'
/
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='di',
pseudo_dir='/home/giannozz/q-e-mio/pseudo',
outdir='/home/giannozz/q-e-mio/tempdir'
/
&system
ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
ecutwfc =40.0,
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-13
/
ATOMIC_SPECIES
C 12.0 C.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
C -0.25 -0.25 -0.25
C 0.0 0.0 0.0
K_POINTS {automatic}
12 12 12 0 0 0
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