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12818 #11

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6b173bf
12818
Walser52 Apr 21, 2024
9a73abb
12818folder
Walser52 Apr 22, 2024
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86 changes: 86 additions & 0 deletions 12818/1_Relaxation/relax.in
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,86 @@
&CONTROL
calculation = 'relax'
etot_conv_thr = 4.0000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = '../out/'
prefix = 'aiida'
pseudo_dir = '../pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 3.2000000000d+02
ecutwfc = 4.0000000000d+01
ibrav = 0
nat = 40
nosym = .false.
ntyp = 3
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 8.0000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
&IONS
ion_dynamics = 'bfgs'
/
&CELL
cell_dynamics = 'bfgs'
press_conv_thr= 0.05
cell_dofree = 'all'
/
ATOMIC_SPECIES
Cs 132.9054519 Cs_pbe_v1.uspp.F.UPF
I 126.90447 I.pbe-n-kjpaw_psl.0.2.UPF
Pb 207.2 Pb.pbe-dn-kjpaw_psl.0.2.2.UPF
ATOMIC_POSITIONS crystal
Cs 0.2500000000 0.2500000000 0.2500000000
Cs 0.2500000000 0.2500000000 0.7500000000
Cs 0.2500000000 0.7500000000 0.2500000000
Cs 0.2500000000 0.7500000000 0.7500000000
Cs 0.7500000000 0.2500000000 0.2500000000
Cs 0.7500000000 0.2500000000 0.7500000000
Cs 0.7500000000 0.7500000000 0.2500000000
Cs 0.7500000000 0.7500000000 0.7500000000
Pb 0.0000000000 0.0000000000 0.0000000000
Pb 0.0000000000 0.0000000000 0.5000000000
Pb 0.0000000000 0.5000000000 0.0000000000
Pb 0.0000000000 0.5000000000 0.5000000000
Pb 0.5000000000 0.0000000000 0.0000000000
Pb 0.5000000000 0.0000000000 0.5000000000
Pb 0.5000000000 0.5000000000 0.0000000000
Pb 0.5000000000 0.5000000000 0.5000000000
I 0.0000000000 0.0000000000 0.2500000000
I 0.0000000000 0.0000000000 0.7500000000
I 0.0000000000 0.5000000000 0.2500000000
I 0.0000000000 0.5000000000 0.7500000000
I 0.5000000000 0.0000000000 0.2500000000
I 0.5000000000 0.0000000000 0.7500000000
I 0.5000000000 0.5000000000 0.2500000000
I 0.5000000000 0.5000000000 0.7500000000
I 0.0000000000 0.2500000000 0.0000000000
I 0.0000000000 0.2500000000 0.5000000000
I 0.0000000000 0.7500000000 0.0000000000
I 0.0000000000 0.7500000000 0.5000000000
I 0.5000000000 0.2500000000 0.0000000000
I 0.5000000000 0.2500000000 0.5000000000
I 0.5000000000 0.7500000000 0.0000000000
I 0.5000000000 0.7500000000 0.5000000000
I 0.2500000000 0.0000000000 0.0000000000
I 0.2500000000 0.0000000000 0.5000000000
I 0.2500000000 0.5000000000 0.0000000000
I 0.2500000000 0.5000000000 0.5000000000
I 0.7500000000 0.0000000000 0.0000000000
I 0.7500000000 0.0000000000 0.5000000000
I 0.7500000000 0.5000000000 0.0000000000
I 0.7500000000 0.5000000000 0.5000000000
K_POINTS automatic
3 3 3 0 0 0
CELL_PARAMETERS angstrom
12.5502840000 0.0000000000 0.0000000000
0.0000000000 12.5502840000 0.0000000000
0.0000000000 0.0000000000 12.5502840000
86 changes: 86 additions & 0 deletions 12818/1_Relaxation/vcrelax.in
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,86 @@
&CONTROL
calculation = 'vc-relax'
etot_conv_thr = 4.0000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = '../out/'
prefix = 'aiida'
pseudo_dir = '../pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 3.2000000000d+02
ecutwfc = 4.0000000000d+01
ibrav = 0
nat = 40
nosym = .false.
ntyp = 3
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 8.0000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
&IONS
ion_dynamics = 'bfgs'
/
&CELL
cell_dynamics = 'bfgs'
press_conv_thr= 0.05
cell_dofree = 'all'
/
ATOMIC_SPECIES
Cs 132.9054519 Cs_pbe_v1.uspp.F.UPF
I 126.90447 I.pbe-n-kjpaw_psl.0.2.UPF
Pb 207.2 Pb.pbe-dn-kjpaw_psl.0.2.2.UPF
ATOMIC_POSITIONS crystal
Cs 0.2500000000 0.2500000000 0.2500000000
Cs 0.2500000000 0.2500000000 0.7500000000
Cs 0.2500000000 0.7500000000 0.2500000000
Cs 0.2500000000 0.7500000000 0.7500000000
Cs 0.7500000000 0.2500000000 0.2500000000
Cs 0.7500000000 0.2500000000 0.7500000000
Cs 0.7500000000 0.7500000000 0.2500000000
Cs 0.7500000000 0.7500000000 0.7500000000
Pb 0.0000000000 0.0000000000 0.0000000000
Pb 0.0000000000 0.0000000000 0.5000000000
Pb 0.0000000000 0.5000000000 0.0000000000
Pb 0.0000000000 0.5000000000 0.5000000000
Pb 0.5000000000 0.0000000000 0.0000000000
Pb 0.5000000000 0.0000000000 0.5000000000
Pb 0.5000000000 0.5000000000 0.0000000000
Pb 0.5000000000 0.5000000000 0.5000000000
I 0.0000000000 0.0000000000 0.2500000000
I 0.0000000000 0.0000000000 0.7500000000
I 0.0000000000 0.5000000000 0.2500000000
I 0.0000000000 0.5000000000 0.7500000000
I 0.5000000000 0.0000000000 0.2500000000
I 0.5000000000 0.0000000000 0.7500000000
I 0.5000000000 0.5000000000 0.2500000000
I 0.5000000000 0.5000000000 0.7500000000
I 0.0000000000 0.2500000000 0.0000000000
I 0.0000000000 0.2500000000 0.5000000000
I 0.0000000000 0.7500000000 0.0000000000
I 0.0000000000 0.7500000000 0.5000000000
I 0.5000000000 0.2500000000 0.0000000000
I 0.5000000000 0.2500000000 0.5000000000
I 0.5000000000 0.7500000000 0.0000000000
I 0.5000000000 0.7500000000 0.5000000000
I 0.2500000000 0.0000000000 0.0000000000
I 0.2500000000 0.0000000000 0.5000000000
I 0.2500000000 0.5000000000 0.0000000000
I 0.2500000000 0.5000000000 0.5000000000
I 0.7500000000 0.0000000000 0.0000000000
I 0.7500000000 0.0000000000 0.5000000000
I 0.7500000000 0.5000000000 0.0000000000
I 0.7500000000 0.5000000000 0.5000000000
K_POINTS automatic
3 3 3 0 0 0
CELL_PARAMETERS angstrom
12.5502840000 0.0000000000 0.0000000000
0.0000000000 12.5502840000 0.0000000000
0.0000000000 0.0000000000 12.5502840000
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