data: 5815 structures, 10 DFT jobs
Browse files- dft/2571/phonon/d002/forces.npy +3 -0
- dft/2571/phonon/d002/scf.out.gz +2 -2
- dft/2571/phonon/d003/forces.npy +3 -0
- dft/2571/phonon/d003/scf.in +88 -0
- dft/2571/phonon/d003/scf.out.gz +3 -0
- dft/2571/phonon/d004/forces.npy +3 -0
- dft/2571/phonon/d004/scf.in +88 -0
- dft/2571/phonon/d004/scf.out.gz +3 -0
- dft/2571/phonon/d005/scf.in +88 -0
- dft/2571/phonon/d005/scf.out.gz +3 -0
dft/2571/phonon/d002/forces.npy
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version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:9a81dc69f5f86d105e6e35cb85eb4f3ff6d1594591d8e228f38c364d38881648
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| 3 |
+
size 1088
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dft/2571/phonon/d002/scf.out.gz
CHANGED
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version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:
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-
size
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| 1 |
version https://git-lfs.github.com/spec/v1
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oid sha256:91d7ab599562eb31cafc0e8ee0ffc4f8400adf3e33507924499a87973d3661a9
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size 12528
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dft/2571/phonon/d003/forces.npy
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version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:129b0a60843614e2daaf5122ab44b4dbb86a1a7d9df939a1f4df3cb773d362c0
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| 3 |
+
size 1088
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dft/2571/phonon/d003/scf.in
ADDED
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@@ -0,0 +1,88 @@
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&CONTROL
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| 2 |
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calculation = 'scf'
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| 3 |
+
tstress = .false.
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| 4 |
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tprnfor = .true.
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| 5 |
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outdir = '/opt/dft/jobs/2571/phonon/d003/tmp'
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| 6 |
+
prefix = 'scf'
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| 7 |
+
disk_io = 'low'
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| 8 |
+
pseudo_dir = '/opt/dft/sssp'
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| 9 |
+
/
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| 10 |
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&SYSTEM
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| 11 |
+
ecutwfc = 60.0
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| 12 |
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ecutrho = 480.0
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| 13 |
+
occupations = 'smearing'
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| 14 |
+
degauss = 0.01
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| 15 |
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smearing = 'mv'
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| 16 |
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ntyp = 4
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| 17 |
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nat = 40
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| 18 |
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ibrav = 0
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| 19 |
+
/
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| 20 |
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&ELECTRONS
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| 21 |
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electron_maxstep = 200
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| 22 |
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conv_thr = 1e-10
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| 23 |
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mixing_beta = 0.3
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| 24 |
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/
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| 25 |
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&IONS
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| 26 |
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/
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| 27 |
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&CELL
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| 28 |
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/
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| 29 |
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&FCP
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| 30 |
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/
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| 31 |
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&RISM
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| 32 |
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/
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| 33 |
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ATOMIC_SPECIES
|
| 34 |
+
Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF
|
| 35 |
+
Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF
|
| 36 |
+
Ge 72.63 ge_pbe_v1.4.uspp.F.UPF
|
| 37 |
+
Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf
|
| 38 |
+
|
| 39 |
+
K_POINTS automatic
|
| 40 |
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3 3 3 0 0 0
|
| 41 |
+
|
| 42 |
+
CELL_PARAMETERS angstrom
|
| 43 |
+
9.34354332346989 0.00000000000000 0.00000000000000
|
| 44 |
+
0.00000000000000 9.34354332346989 0.00000000000000
|
| 45 |
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0.00000000000000 0.00000000000000 10.56813614207383
|
| 46 |
+
|
| 47 |
+
ATOMIC_POSITIONS angstrom
|
| 48 |
+
Ba 2.3358857820 0.0000000000 8.0182503321
|
| 49 |
+
Ba 7.0076574437 0.0000000000 8.0182503321
|
| 50 |
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Ba 2.3358857820 4.6717716617 8.0182503321
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| 51 |
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Ba 7.0076574437 4.6717716617 8.0182503321
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| 52 |
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Ba 0.0000000000 2.3358857820 2.5498838969
|
| 53 |
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Ba 4.6717716617 2.3358857820 2.5498838969
|
| 54 |
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Ba 0.0000000000 7.0076574437 2.5498838969
|
| 55 |
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Ba 4.6717716617 7.0076574437 2.5498838969
|
| 56 |
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Cd 2.3425094556 2.3358857820 5.2915589066
|
| 57 |
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Cd 7.0076574437 2.3358857820 5.2840671145
|
| 58 |
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Cd 2.3358857820 7.0076574437 5.2840671145
|
| 59 |
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Cd 7.0076574437 7.0076574437 5.2840671145
|
| 60 |
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Cd 0.0000000000 0.0000000000 5.2840671145
|
| 61 |
+
Cd 4.6717716617 0.0000000000 5.2840671145
|
| 62 |
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Cd 0.0000000000 4.6717716617 5.2840671145
|
| 63 |
+
Cd 4.6717716617 4.6717716617 5.2840671145
|
| 64 |
+
Ge 2.3358857820 0.0000000000 1.1135481364
|
| 65 |
+
Ge 7.0076574437 0.0000000000 1.1135481364
|
| 66 |
+
Ge 2.3358857820 4.6717716617 1.1135481364
|
| 67 |
+
Ge 7.0076574437 4.6717716617 1.1135481364
|
| 68 |
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Ge 0.0000000000 2.3358857820 9.4545860926
|
| 69 |
+
Ge 4.6717716617 2.3358857820 9.4545860926
|
| 70 |
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Ge 0.0000000000 7.0076574437 9.4545860926
|
| 71 |
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Ge 4.6717716617 7.0076574437 9.4545860926
|
| 72 |
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Pd 2.3358857820 2.3358857820 0.0000000000
|
| 73 |
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Pd 7.0076574437 2.3358857820 0.0000000000
|
| 74 |
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Pd 2.3358857820 7.0076574437 0.0000000000
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| 75 |
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Pd 7.0076574437 7.0076574437 0.0000000000
|
| 76 |
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Pd 0.0000000000 0.0000000000 0.0000000000
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| 77 |
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Pd 4.6717716617 0.0000000000 0.0000000000
|
| 78 |
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Pd 0.0000000000 4.6717716617 0.0000000000
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| 79 |
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Pd 4.6717716617 4.6717716617 0.0000000000
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| 80 |
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Pd 2.3358857820 0.0000000000 3.6257951280
|
| 81 |
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Pd 7.0076574437 0.0000000000 3.6257951280
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| 82 |
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Pd 2.3358857820 4.6717716617 3.6257951280
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| 83 |
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Pd 7.0076574437 4.6717716617 3.6257951280
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| 84 |
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Pd 0.0000000000 2.3358857820 6.9423391010
|
| 85 |
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Pd 4.6717716617 2.3358857820 6.9423391010
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| 86 |
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Pd 0.0000000000 7.0076574437 6.9423391010
|
| 87 |
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Pd 4.6717716617 7.0076574437 6.9423391010
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| 88 |
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dft/2571/phonon/d003/scf.out.gz
ADDED
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version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:6336c0f4b387fc081a40f9efe34a925b98ea55d8648e785d79d8f883ff3e5f1c
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| 3 |
+
size 13349
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dft/2571/phonon/d004/forces.npy
ADDED
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| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:9d46b165238bb61a29dabd5cab55762cde812282d37c1df5bfb451bc4beba268
|
| 3 |
+
size 1088
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dft/2571/phonon/d004/scf.in
ADDED
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@@ -0,0 +1,88 @@
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| 1 |
+
&CONTROL
|
| 2 |
+
calculation = 'scf'
|
| 3 |
+
tstress = .false.
|
| 4 |
+
tprnfor = .true.
|
| 5 |
+
outdir = '/opt/dft/jobs/2571/phonon/d004/tmp'
|
| 6 |
+
prefix = 'scf'
|
| 7 |
+
disk_io = 'low'
|
| 8 |
+
pseudo_dir = '/opt/dft/sssp'
|
| 9 |
+
/
|
| 10 |
+
&SYSTEM
|
| 11 |
+
ecutwfc = 60.0
|
| 12 |
+
ecutrho = 480.0
|
| 13 |
+
occupations = 'smearing'
|
| 14 |
+
degauss = 0.01
|
| 15 |
+
smearing = 'mv'
|
| 16 |
+
ntyp = 4
|
| 17 |
+
nat = 40
|
| 18 |
+
ibrav = 0
|
| 19 |
+
/
|
| 20 |
+
&ELECTRONS
|
| 21 |
+
electron_maxstep = 200
|
| 22 |
+
conv_thr = 1e-10
|
| 23 |
+
mixing_beta = 0.3
|
| 24 |
+
/
|
| 25 |
+
&IONS
|
| 26 |
+
/
|
| 27 |
+
&CELL
|
| 28 |
+
/
|
| 29 |
+
&FCP
|
| 30 |
+
/
|
| 31 |
+
&RISM
|
| 32 |
+
/
|
| 33 |
+
ATOMIC_SPECIES
|
| 34 |
+
Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF
|
| 35 |
+
Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF
|
| 36 |
+
Ge 72.63 ge_pbe_v1.4.uspp.F.UPF
|
| 37 |
+
Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf
|
| 38 |
+
|
| 39 |
+
K_POINTS automatic
|
| 40 |
+
3 3 3 0 0 0
|
| 41 |
+
|
| 42 |
+
CELL_PARAMETERS angstrom
|
| 43 |
+
9.34354332346989 0.00000000000000 0.00000000000000
|
| 44 |
+
0.00000000000000 9.34354332346989 0.00000000000000
|
| 45 |
+
0.00000000000000 0.00000000000000 10.56813614207383
|
| 46 |
+
|
| 47 |
+
ATOMIC_POSITIONS angstrom
|
| 48 |
+
Ba 2.3358857820 0.0000000000 8.0182503321
|
| 49 |
+
Ba 7.0076574437 0.0000000000 8.0182503321
|
| 50 |
+
Ba 2.3358857820 4.6717716617 8.0182503321
|
| 51 |
+
Ba 7.0076574437 4.6717716617 8.0182503321
|
| 52 |
+
Ba 0.0000000000 2.3358857820 2.5498838969
|
| 53 |
+
Ba 4.6717716617 2.3358857820 2.5498838969
|
| 54 |
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Ba 0.0000000000 7.0076574437 2.5498838969
|
| 55 |
+
Ba 4.6717716617 7.0076574437 2.5498838969
|
| 56 |
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Cd 2.3292621084 2.3358857820 5.2765753224
|
| 57 |
+
Cd 7.0076574437 2.3358857820 5.2840671145
|
| 58 |
+
Cd 2.3358857820 7.0076574437 5.2840671145
|
| 59 |
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Cd 7.0076574437 7.0076574437 5.2840671145
|
| 60 |
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Cd 0.0000000000 0.0000000000 5.2840671145
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| 61 |
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Cd 4.6717716617 0.0000000000 5.2840671145
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| 62 |
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Cd 0.0000000000 4.6717716617 5.2840671145
|
| 63 |
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Cd 4.6717716617 4.6717716617 5.2840671145
|
| 64 |
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Ge 2.3358857820 0.0000000000 1.1135481364
|
| 65 |
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Ge 7.0076574437 0.0000000000 1.1135481364
|
| 66 |
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Ge 2.3358857820 4.6717716617 1.1135481364
|
| 67 |
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Ge 7.0076574437 4.6717716617 1.1135481364
|
| 68 |
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Ge 0.0000000000 2.3358857820 9.4545860926
|
| 69 |
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Ge 4.6717716617 2.3358857820 9.4545860926
|
| 70 |
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Ge 0.0000000000 7.0076574437 9.4545860926
|
| 71 |
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Ge 4.6717716617 7.0076574437 9.4545860926
|
| 72 |
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Pd 2.3358857820 2.3358857820 0.0000000000
|
| 73 |
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Pd 7.0076574437 2.3358857820 0.0000000000
|
| 74 |
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Pd 2.3358857820 7.0076574437 0.0000000000
|
| 75 |
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Pd 7.0076574437 7.0076574437 0.0000000000
|
| 76 |
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Pd 0.0000000000 0.0000000000 0.0000000000
|
| 77 |
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Pd 4.6717716617 0.0000000000 0.0000000000
|
| 78 |
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Pd 0.0000000000 4.6717716617 0.0000000000
|
| 79 |
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Pd 4.6717716617 4.6717716617 0.0000000000
|
| 80 |
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Pd 2.3358857820 0.0000000000 3.6257951280
|
| 81 |
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Pd 7.0076574437 0.0000000000 3.6257951280
|
| 82 |
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Pd 2.3358857820 4.6717716617 3.6257951280
|
| 83 |
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Pd 7.0076574437 4.6717716617 3.6257951280
|
| 84 |
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Pd 0.0000000000 2.3358857820 6.9423391010
|
| 85 |
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Pd 4.6717716617 2.3358857820 6.9423391010
|
| 86 |
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Pd 0.0000000000 7.0076574437 6.9423391010
|
| 87 |
+
Pd 4.6717716617 7.0076574437 6.9423391010
|
| 88 |
+
|
dft/2571/phonon/d004/scf.out.gz
ADDED
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| 1 |
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version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:1276cd7b5ab64646ccbc6ebb187a0f221eaf324564083c2f9e7925fd8927cdc5
|
| 3 |
+
size 13286
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dft/2571/phonon/d005/scf.in
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|
| 1 |
+
&CONTROL
|
| 2 |
+
calculation = 'scf'
|
| 3 |
+
tstress = .false.
|
| 4 |
+
tprnfor = .true.
|
| 5 |
+
outdir = '/opt/dft/jobs/2571/phonon/d005/tmp'
|
| 6 |
+
prefix = 'scf'
|
| 7 |
+
disk_io = 'low'
|
| 8 |
+
pseudo_dir = '/opt/dft/sssp'
|
| 9 |
+
/
|
| 10 |
+
&SYSTEM
|
| 11 |
+
ecutwfc = 60.0
|
| 12 |
+
ecutrho = 480.0
|
| 13 |
+
occupations = 'smearing'
|
| 14 |
+
degauss = 0.01
|
| 15 |
+
smearing = 'mv'
|
| 16 |
+
ntyp = 4
|
| 17 |
+
nat = 40
|
| 18 |
+
ibrav = 0
|
| 19 |
+
/
|
| 20 |
+
&ELECTRONS
|
| 21 |
+
electron_maxstep = 200
|
| 22 |
+
conv_thr = 1e-10
|
| 23 |
+
mixing_beta = 0.3
|
| 24 |
+
/
|
| 25 |
+
&IONS
|
| 26 |
+
/
|
| 27 |
+
&CELL
|
| 28 |
+
/
|
| 29 |
+
&FCP
|
| 30 |
+
/
|
| 31 |
+
&RISM
|
| 32 |
+
/
|
| 33 |
+
ATOMIC_SPECIES
|
| 34 |
+
Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF
|
| 35 |
+
Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF
|
| 36 |
+
Ge 72.63 ge_pbe_v1.4.uspp.F.UPF
|
| 37 |
+
Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf
|
| 38 |
+
|
| 39 |
+
K_POINTS automatic
|
| 40 |
+
3 3 3 0 0 0
|
| 41 |
+
|
| 42 |
+
CELL_PARAMETERS angstrom
|
| 43 |
+
9.34354332346989 0.00000000000000 0.00000000000000
|
| 44 |
+
0.00000000000000 9.34354332346989 0.00000000000000
|
| 45 |
+
0.00000000000000 0.00000000000000 10.56813614207383
|
| 46 |
+
|
| 47 |
+
ATOMIC_POSITIONS angstrom
|
| 48 |
+
Ba 2.3358857820 0.0000000000 8.0182503321
|
| 49 |
+
Ba 7.0076574437 0.0000000000 8.0182503321
|
| 50 |
+
Ba 2.3358857820 4.6717716617 8.0182503321
|
| 51 |
+
Ba 7.0076574437 4.6717716617 8.0182503321
|
| 52 |
+
Ba 0.0000000000 2.3358857820 2.5498838969
|
| 53 |
+
Ba 4.6717716617 2.3358857820 2.5498838969
|
| 54 |
+
Ba 0.0000000000 7.0076574437 2.5498838969
|
| 55 |
+
Ba 4.6717716617 7.0076574437 2.5498838969
|
| 56 |
+
Cd 2.3358857820 2.3358857820 5.2840671145
|
| 57 |
+
Cd 7.0076574437 2.3358857820 5.2840671145
|
| 58 |
+
Cd 2.3358857820 7.0076574437 5.2840671145
|
| 59 |
+
Cd 7.0076574437 7.0076574437 5.2840671145
|
| 60 |
+
Cd 0.0000000000 0.0000000000 5.2840671145
|
| 61 |
+
Cd 4.6717716617 0.0000000000 5.2840671145
|
| 62 |
+
Cd 0.0000000000 4.6717716617 5.2840671145
|
| 63 |
+
Cd 4.6717716617 4.6717716617 5.2840671145
|
| 64 |
+
Ge 2.3425094556 0.0000000000 1.1210399285
|
| 65 |
+
Ge 7.0076574437 0.0000000000 1.1135481364
|
| 66 |
+
Ge 2.3358857820 4.6717716617 1.1135481364
|
| 67 |
+
Ge 7.0076574437 4.6717716617 1.1135481364
|
| 68 |
+
Ge 0.0000000000 2.3358857820 9.4545860926
|
| 69 |
+
Ge 4.6717716617 2.3358857820 9.4545860926
|
| 70 |
+
Ge 0.0000000000 7.0076574437 9.4545860926
|
| 71 |
+
Ge 4.6717716617 7.0076574437 9.4545860926
|
| 72 |
+
Pd 2.3358857820 2.3358857820 0.0000000000
|
| 73 |
+
Pd 7.0076574437 2.3358857820 0.0000000000
|
| 74 |
+
Pd 2.3358857820 7.0076574437 0.0000000000
|
| 75 |
+
Pd 7.0076574437 7.0076574437 0.0000000000
|
| 76 |
+
Pd 0.0000000000 0.0000000000 0.0000000000
|
| 77 |
+
Pd 4.6717716617 0.0000000000 0.0000000000
|
| 78 |
+
Pd 0.0000000000 4.6717716617 0.0000000000
|
| 79 |
+
Pd 4.6717716617 4.6717716617 0.0000000000
|
| 80 |
+
Pd 2.3358857820 0.0000000000 3.6257951280
|
| 81 |
+
Pd 7.0076574437 0.0000000000 3.6257951280
|
| 82 |
+
Pd 2.3358857820 4.6717716617 3.6257951280
|
| 83 |
+
Pd 7.0076574437 4.6717716617 3.6257951280
|
| 84 |
+
Pd 0.0000000000 2.3358857820 6.9423391010
|
| 85 |
+
Pd 4.6717716617 2.3358857820 6.9423391010
|
| 86 |
+
Pd 0.0000000000 7.0076574437 6.9423391010
|
| 87 |
+
Pd 4.6717716617 7.0076574437 6.9423391010
|
| 88 |
+
|
dft/2571/phonon/d005/scf.out.gz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:038ab75dc97e8c4da895eb88711259982fc51ce1b4f8d7dbf4e2394848cbda8f
|
| 3 |
+
size 3987
|