Commit 55ce9756 authored by Éamonn Murray's avatar Éamonn Murray

Modify examples to use linked psps

parent b0f85b08
../../../pseudo/Si.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
/
......
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
/
......
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
/
......
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
/
......
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
/
......
../../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
/
......
../../../pseudo/Si.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
/
......
../../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
/
&SYSTEM
......
../../../pseudo/H.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
calculation = 'bands'
/
......
../../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
calculation = 'nscf'
/
......
../../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
calculation = 'nscf'
/
......
../../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
../../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
tprnfor = .true.
tstress = .true.
......
../../../pseudo/H.pz-vbc.UPF
\ No newline at end of file
../../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
calculation = 'relax'
disk_io = 'none'
/
......
../../../pseudo/H.pz-vbc.UPF
\ No newline at end of file
../../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
calculation = 'relax'
disk_io = 'none'
etot_conv_thr = 1.0d-5
......
../../../pseudo/H.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
calculation = 'vc-relax'
/
......
../../../pseudo/Si.pz-vbc.UPF
\ No newline at end of file
../../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
calculation = 'vc-relax'
disk_io = 'none'
/
......
&CONTROL
pseudo_dir = '.'
/
&SYSTEM
......
../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
../../pseudo/H.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
prefix = 'CD'
disk_io = 'low'
/
......
../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
../../pseudo/H.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
/
......
../../pseudo/Si.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
/
......
../../pseudo/Si.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
disk_io = 'low'
prefix = 'Siyyyy'
/
......
../../pseudo/H.pz-vbc.UPF
\ No newline at end of file
&CONTROL
disk_io = 'none'
/
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
/
&SYSTEM
ibrav = 1
A = 10
nat = 1
ntyp = 1
ecutwfc = 30.0
occupations = 'smearing'
degauss = 0.001
/
&SYSTEM
ibrav = 1
A = 10
nat = 1
ntyp = 1
ecutwfc = 30.0
occupations = 'smearing'
degauss = 0.001
/
&ELECTRONS
/
&ELECTRONS
/
ATOMIC_SPECIES
H 1.008 H.pz-vbc.UPF
H 1.008 H.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
H 0.0 0.0 0.0
H 0.0 0.0 0.0
K_POINTS gamma
../../pseudo/H.pz-vbc.UPF
\ No newline at end of file
&CONTROL
disk_io = 'none'
/
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
/
&SYSTEM
ibrav = 1
A = 10
nat = 1
ntyp = 1
ecutwfc = 30.0
nspin = 2
tot_magnetization = 1.0
/
&SYSTEM
ibrav = 1
A = 10
nat = 1
ntyp = 1
ecutwfc = 30.0
nspin = 2
tot_magnetization = 1.0
/
&ELECTRONS
/
&ELECTRONS
/
ATOMIC_SPECIES
H 1.008 H.pz-vbc.UPF
H 1.008 H.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
H 0.0 0.0 0.0
H 0.0 0.0 0.0
K_POINTS gamma
../../pseudo/O.pz-rrkjus.UPF
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&CONTROL
/
&CONTROL
pseudo_dir = '.'
/
&SYSTEM
ibrav = 1
A = 10
nat = 2
ntyp = 1
nbnd = 8
ecutwfc = 60.0
/
&SYSTEM
ibrav = 1
A = 10
nat = 2
ntyp = 1
nbnd = 8
ecutwfc = 60.0
/
&ELECTRONS
/
&ELECTRONS
/
ATOMIC_SPECIES
O 15.9999 O.pz-rrkjus.UPF
O 15.9999 O.pz-rrkjus.UPF
ATOMIC_POSITIONS angstrom
O 0.0 0.0 0.0 0 0 0
O 1.48 0.0 0.0 1 0 0
O 0.0 0.0 0.0 0 0 0
O 1.48 0.0 0.0 1 0 0
K_POINTS gamma
&CONTROL
prefix = 'Fe'
/
&CONTROL
pseudo_dir = '.'
prefix = 'Fe'
/
&SYSTEM
ibrav = 3
A = 2.856
nat = 1
ntyp = 1
ecutwfc = 60.0
occupations = 'smearing'
degauss = 0.01
/
&SYSTEM
ibrav = 3
A = 2.856
nat = 1
ntyp = 1
ecutwfc = 60.0
occupations = 'smearing'
degauss = 0.01
/
&ELECTRONS
/
&ELECTRONS
/
ATOMIC_SPECIES
Fe 55.85 Fe.pz-nd-rrkjus.UPF
Fe 55.85 Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS crystal
Fe 0.0 0.0 0.0
Fe 0.0 0.0 0.0
K_POINTS automatic
8 8 8 1 1 1
8 8 8 1 1 1
../../pseudo/Fe.pz-nd-rrkjus.UPF
\ No newline at end of file
&CONTROL
calculation = 'scf'
prefix = 'CH4'
outdir = './out'
/
&CONTROL
pseudo_dir = '.'
calculation = 'scf'
prefix = 'CH4'
outdir = './out'
/
&SYSTEM
ibrav = 1
A = 15.0
nat = 5
ntyp = 2
ecutwfc = 40
/
&SYSTEM
ibrav = 1
A = 15.0
nat = 5
ntyp = 2
ecutwfc = 40
/
&ELECTRONS
conv_thr = 1.0d-10
/
&ELECTRONS
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
C 12.011 C.pz-vbc.UPF
H 1.008 H.pz-vbc.UPF
C 12.011 C.pz-vbc.UPF
H 1.008 H.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
C 7.500000000 7.500000000 7.500000000
H 8.142814093 8.142814093 8.142814093
H 6.857185907 6.857185907 8.142814093
H 8.142814093 6.857185907 6.857185907
H 6.857185907 8.142814093 6.857185907
C 7.500000000 7.500000000 7.500000000
H 8.142814093 8.142814093 8.142814093
H 6.857185907 6.857185907 8.142814093
H 8.142814093 6.857185907 6.857185907
H 6.857185907 8.142814093 6.857185907
K_POINTS gamma
../../pseudo/C.pz-vbc.UPF
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../../pseudo/H.pz-vbc.UPF
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This source diff could not be displayed because it is too large. You can view the blob instead.
../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
../../pseudo/H.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
disk_io = 'none'
/
......
../../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
disk_io = 'low'
/
......
../../../pseudo/H.pz-vbc.UPF
\ No newline at end of file
../../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
&CONTROL
pseudo_dir = '.'
disk_io = 'low'
/
......
../../../pseudo/H.pz-vbc.UPF
\ No newline at end of file
../../../pseudo/C.pz-vbc.UPF
\ No newline at end of file
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