data: 5747 structures, 9 DFT jobs
Browse files- dft/1856/phonon/d017/forces.npy +3 -0
- dft/1856/phonon/d017/scf.out.gz +2 -2
- dft/1856/phonon/d018/forces.npy +3 -0
- dft/1856/phonon/d018/scf.in +88 -0
- dft/1856/phonon/d018/scf.out.gz +3 -0
- dft/1856/phonon/d019/forces.npy +3 -0
- dft/1856/phonon/d019/scf.in +88 -0
- dft/1856/phonon/d019/scf.out.gz +3 -0
- dft/1856/phonon/d020/forces.npy +3 -0
- dft/1856/phonon/d020/scf.in +88 -0
- dft/1856/phonon/d020/scf.out.gz +3 -0
- dft/1856/phonon/phonon.json +32 -0
- dft/2571/phonon/d002/scf.out.gz +2 -2
dft/1856/phonon/d017/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:a8ce76135d9a3f4281071f2d73f4328505eb46b0fc2cb067d2a5a194adc6c813
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| 3 |
+
size 1088
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dft/1856/phonon/d017/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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| 3 |
-
size
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| 1 |
version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:f53d6fea21de230c13b99176594a03580dd179e1edad245b91693d866b7248e2
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| 3 |
+
size 13049
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dft/1856/phonon/d018/forces.npy
ADDED
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@@ -0,0 +1,3 @@
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| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:149484b9935d379a9c93ab83088b867d2e5f9c9f9b4d7c9476db5b051876ae6b
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| 3 |
+
size 1088
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dft/1856/phonon/d018/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 |
+
tprnfor = .true.
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| 5 |
+
outdir = '/opt/dft/jobs/1856/phonon/d018/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 |
+
/
|
| 10 |
+
&SYSTEM
|
| 11 |
+
ecutwfc = 60.0
|
| 12 |
+
ecutrho = 480.0
|
| 13 |
+
occupations = 'smearing'
|
| 14 |
+
degauss = 0.01
|
| 15 |
+
smearing = 'mv'
|
| 16 |
+
ntyp = 4
|
| 17 |
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nat = 40
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| 18 |
+
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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/
|
| 31 |
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&RISM
|
| 32 |
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/
|
| 33 |
+
ATOMIC_SPECIES
|
| 34 |
+
Sr 87.62 Sr_pbe_v1.uspp.F.UPF
|
| 35 |
+
Ca 40.078 Ca_pbe_v1.uspp.F.UPF
|
| 36 |
+
Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF
|
| 37 |
+
P 30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF
|
| 38 |
+
|
| 39 |
+
K_POINTS automatic
|
| 40 |
+
3 2 4 0 0 0
|
| 41 |
+
|
| 42 |
+
CELL_PARAMETERS angstrom
|
| 43 |
+
8.56849239209021 0.00000000000000 0.00000000000000
|
| 44 |
+
0.00000000000000 16.78923252044744 0.00000000000000
|
| 45 |
+
0.00000000000000 0.00000000000000 7.03293287050372
|
| 46 |
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|
| 47 |
+
ATOMIC_POSITIONS angstrom
|
| 48 |
+
Sr 0.0000000000 11.7451702775 2.8955379597
|
| 49 |
+
Sr 4.2842461960 11.7451702775 2.8955379597
|
| 50 |
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Sr 2.1421230895 13.4386784550 6.4120029275
|
| 51 |
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Sr 6.4263692855 13.4386784550 6.4120029275
|
| 52 |
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Ca 0.0000000000 8.9137996499 5.2021270584
|
| 53 |
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Ca 4.2842461960 8.9137996499 5.2021270584
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| 54 |
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Ca 2.1421230895 16.2700489666 1.6856609722
|
| 55 |
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Ca 6.4263692855 16.2700489666 1.6856609722
|
| 56 |
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Cd 0.0000000000 15.1570378874 4.0393233326
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| 57 |
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Cd 4.2842461960 15.1570378874 4.0393233326
|
| 58 |
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Cd 2.1421230895 10.0268118732 0.5228586122
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| 59 |
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Cd 6.4263692855 10.0268118732 0.5228586122
|
| 60 |
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P 0.0000000000 15.8034462033 6.6716035617
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| 61 |
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P 4.2842461960 15.8034462033 6.6716035617
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| 62 |
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P 2.1421230895 9.3804017699 3.1551380573
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| 63 |
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P 6.4263692855 9.3804017699 3.1551380573
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| 64 |
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P -0.0045457799 11.2934914828 6.7905739191
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P 4.2842461960 11.3023985522 6.7905739191
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P 2.1421230895 13.8814503363 3.2741085971
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P 6.4263692855 13.8814503363 3.2741085971
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| 68 |
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Sr 2.1421230895 3.3505546834 2.8955373607
|
| 69 |
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Sr 6.4263692855 3.3505546834 2.8955373607
|
| 70 |
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Sr 0.0000000000 5.0440613265 6.4120037382
|
| 71 |
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Sr 4.2842461960 5.0440613265 6.4120037382
|
| 72 |
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Ca 2.1421230895 0.5191847248 5.2021263758
|
| 73 |
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Ca 6.4263692855 0.5191847248 5.2021263758
|
| 74 |
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Ca 0.0000000000 7.8754314085 1.6856611008
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| 75 |
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Ca 4.2842461960 7.8754314085 1.6856611008
|
| 76 |
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Cd 2.1421230895 6.7624208822 4.0393238803
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| 77 |
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Cd 6.4263692855 6.7624208822 4.0393238803
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| 78 |
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Cd 0.0000000000 1.6321938599 0.5228573815
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| 79 |
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Cd 4.2842461960 1.6321938599 0.5228573815
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P 2.1421230895 7.4088304331 6.6716041492
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P 6.4263692855 7.4088304331 6.6716041492
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P 0.0000000000 0.9857863428 3.1551384350
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P 4.2842461960 0.9857863428 3.1551384350
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P 2.1421230895 2.9077816904 6.7905746851
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P 6.4263692855 2.9077816904 6.7905746851
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P 0.0000000000 5.4868340872 3.2741085687
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P 4.2842461960 5.4868340872 3.2741085687
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| 88 |
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dft/1856/phonon/d018/scf.out.gz
ADDED
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@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:ef9e3adb967a3861a47d6b4c2aadd5ebc7b50a0c1933416c2511b2bd446424ad
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| 3 |
+
size 13061
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dft/1856/phonon/d019/forces.npy
ADDED
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@@ -0,0 +1,3 @@
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| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:4bff94457e827accddee96304e6fcd2f514adc57e050fcbfb27099915c1f085d
|
| 3 |
+
size 1088
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dft/1856/phonon/d019/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/1856/phonon/d019/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 |
+
Sr 87.62 Sr_pbe_v1.uspp.F.UPF
|
| 35 |
+
Ca 40.078 Ca_pbe_v1.uspp.F.UPF
|
| 36 |
+
Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF
|
| 37 |
+
P 30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF
|
| 38 |
+
|
| 39 |
+
K_POINTS automatic
|
| 40 |
+
3 2 4 0 0 0
|
| 41 |
+
|
| 42 |
+
CELL_PARAMETERS angstrom
|
| 43 |
+
8.56849239209021 0.00000000000000 0.00000000000000
|
| 44 |
+
0.00000000000000 16.78923252044744 0.00000000000000
|
| 45 |
+
0.00000000000000 0.00000000000000 7.03293287050372
|
| 46 |
+
|
| 47 |
+
ATOMIC_POSITIONS angstrom
|
| 48 |
+
Sr 0.0000000000 11.7451702775 2.8955379597
|
| 49 |
+
Sr 4.2842461960 11.7451702775 2.8955379597
|
| 50 |
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Sr 2.1421230895 13.4386784550 6.4120029275
|
| 51 |
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Sr 6.4263692855 13.4386784550 6.4120029275
|
| 52 |
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Ca 0.0000000000 8.9137996499 5.2021270584
|
| 53 |
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Ca 4.2842461960 8.9137996499 5.2021270584
|
| 54 |
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Ca 2.1421230895 16.2700489666 1.6856609722
|
| 55 |
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Ca 6.4263692855 16.2700489666 1.6856609722
|
| 56 |
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Cd 0.0000000000 15.1570378874 4.0393233326
|
| 57 |
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Cd 4.2842461960 15.1570378874 4.0393233326
|
| 58 |
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Cd 2.1421230895 10.0268118732 0.5228586122
|
| 59 |
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Cd 6.4263692855 10.0268118732 0.5228586122
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| 60 |
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P 0.0000000000 15.8034462033 6.6716035617
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P 4.2842461960 15.8034462033 6.6716035617
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P 2.1421230895 9.3804017699 3.1551380573
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P 6.4263692855 9.3804017699 3.1551380573
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P 6.4263692855 13.8814503363 3.2741085971
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Sr 2.1421230895 3.3505546834 2.8955373607
|
| 69 |
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Sr 6.4263692855 3.3505546834 2.8955373607
|
| 70 |
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Sr 0.0000000000 5.0440613265 6.4120037382
|
| 71 |
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Sr 4.2842461960 5.0440613265 6.4120037382
|
| 72 |
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Ca 2.1421230895 0.5191847248 5.2021263758
|
| 73 |
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Ca 6.4263692855 0.5191847248 5.2021263758
|
| 74 |
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Ca 0.0000000000 7.8754314085 1.6856611008
|
| 75 |
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Ca 4.2842461960 7.8754314085 1.6856611008
|
| 76 |
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Cd 2.1421230895 6.7624208822 4.0393238803
|
| 77 |
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Cd 6.4263692855 6.7624208822 4.0393238803
|
| 78 |
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Cd 0.0000000000 1.6321938599 0.5228573815
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| 79 |
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Cd 4.2842461960 1.6321938599 0.5228573815
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P 2.1421230895 7.4088304331 6.6716041492
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P 6.4263692855 7.4088304331 6.6716041492
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P 0.0000000000 0.9857863428 3.1551384350
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P 4.2842461960 0.9857863428 3.1551384350
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P 2.1421230895 2.9077816904 6.7905746851
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P 6.4263692855 2.9077816904 6.7905746851
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| 88 |
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dft/1856/phonon/d019/scf.out.gz
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@@ -0,0 +1,3 @@
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| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:352ff20f1221724705ad49ef62138eb5c3e070ae4dfb19e4e9faf916c4d07d52
|
| 3 |
+
size 12214
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dft/1856/phonon/d020/forces.npy
ADDED
|
@@ -0,0 +1,3 @@
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| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:ea168d61b3146b6849a175cdcdd781e2334110ef10a499271920b2e34499c953
|
| 3 |
+
size 1088
|
dft/1856/phonon/d020/scf.in
ADDED
|
@@ -0,0 +1,88 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
&CONTROL
|
| 2 |
+
calculation = 'scf'
|
| 3 |
+
tstress = .false.
|
| 4 |
+
tprnfor = .true.
|
| 5 |
+
outdir = '/opt/dft/jobs/1856/phonon/d020/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 |
+
Sr 87.62 Sr_pbe_v1.uspp.F.UPF
|
| 35 |
+
Ca 40.078 Ca_pbe_v1.uspp.F.UPF
|
| 36 |
+
Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF
|
| 37 |
+
P 30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF
|
| 38 |
+
|
| 39 |
+
K_POINTS automatic
|
| 40 |
+
3 2 4 0 0 0
|
| 41 |
+
|
| 42 |
+
CELL_PARAMETERS angstrom
|
| 43 |
+
8.56849239209021 0.00000000000000 0.00000000000000
|
| 44 |
+
0.00000000000000 16.78923252044744 0.00000000000000
|
| 45 |
+
0.00000000000000 0.00000000000000 7.03293287050372
|
| 46 |
+
|
| 47 |
+
ATOMIC_POSITIONS angstrom
|
| 48 |
+
Sr 0.0000000000 11.7451702775 2.8955379597
|
| 49 |
+
Sr 4.2842461960 11.7451702775 2.8955379597
|
| 50 |
+
Sr 2.1421230895 13.4386784550 6.4120029275
|
| 51 |
+
Sr 6.4263692855 13.4386784550 6.4120029275
|
| 52 |
+
Ca 0.0000000000 8.9137996499 5.2021270584
|
| 53 |
+
Ca 4.2842461960 8.9137996499 5.2021270584
|
| 54 |
+
Ca 2.1421230895 16.2700489666 1.6856609722
|
| 55 |
+
Ca 6.4263692855 16.2700489666 1.6856609722
|
| 56 |
+
Cd 0.0000000000 15.1570378874 4.0393233326
|
| 57 |
+
Cd 4.2842461960 15.1570378874 4.0393233326
|
| 58 |
+
Cd 2.1421230895 10.0268118732 0.5228586122
|
| 59 |
+
Cd 6.4263692855 10.0268118732 0.5228586122
|
| 60 |
+
P 0.0000000000 15.8034462033 6.6716035617
|
| 61 |
+
P 4.2842461960 15.8034462033 6.6716035617
|
| 62 |
+
P 2.1421230895 9.3804017699 3.1551380573
|
| 63 |
+
P 6.4263692855 9.3804017699 3.1551380573
|
| 64 |
+
P 0.0000000000 11.3023985522 6.7805739191
|
| 65 |
+
P 4.2842461960 11.3023985522 6.7905739191
|
| 66 |
+
P 2.1421230895 13.8814503363 3.2741085971
|
| 67 |
+
P 6.4263692855 13.8814503363 3.2741085971
|
| 68 |
+
Sr 2.1421230895 3.3505546834 2.8955373607
|
| 69 |
+
Sr 6.4263692855 3.3505546834 2.8955373607
|
| 70 |
+
Sr 0.0000000000 5.0440613265 6.4120037382
|
| 71 |
+
Sr 4.2842461960 5.0440613265 6.4120037382
|
| 72 |
+
Ca 2.1421230895 0.5191847248 5.2021263758
|
| 73 |
+
Ca 6.4263692855 0.5191847248 5.2021263758
|
| 74 |
+
Ca 0.0000000000 7.8754314085 1.6856611008
|
| 75 |
+
Ca 4.2842461960 7.8754314085 1.6856611008
|
| 76 |
+
Cd 2.1421230895 6.7624208822 4.0393238803
|
| 77 |
+
Cd 6.4263692855 6.7624208822 4.0393238803
|
| 78 |
+
Cd 0.0000000000 1.6321938599 0.5228573815
|
| 79 |
+
Cd 4.2842461960 1.6321938599 0.5228573815
|
| 80 |
+
P 2.1421230895 7.4088304331 6.6716041492
|
| 81 |
+
P 6.4263692855 7.4088304331 6.6716041492
|
| 82 |
+
P 0.0000000000 0.9857863428 3.1551384350
|
| 83 |
+
P 4.2842461960 0.9857863428 3.1551384350
|
| 84 |
+
P 2.1421230895 2.9077816904 6.7905746851
|
| 85 |
+
P 6.4263692855 2.9077816904 6.7905746851
|
| 86 |
+
P 0.0000000000 5.4868340872 3.2741085687
|
| 87 |
+
P 4.2842461960 5.4868340872 3.2741085687
|
| 88 |
+
|
dft/1856/phonon/d020/scf.out.gz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:a1a6e4eb1ae319ecedbe42c9361acbb10dd29bbedcc18a0b0767fb29f4237f40
|
| 3 |
+
size 12231
|
dft/1856/phonon/phonon.json
ADDED
|
@@ -0,0 +1,32 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"formula": "CaCdP2Sr",
|
| 3 |
+
"spacegroup": "Cmc2_1 (36)",
|
| 4 |
+
"supercell": [
|
| 5 |
+
2,
|
| 6 |
+
1,
|
| 7 |
+
1
|
| 8 |
+
],
|
| 9 |
+
"supercell_atoms": 40,
|
| 10 |
+
"displacements": 20,
|
| 11 |
+
"min_freq_THz": 0.0,
|
| 12 |
+
"min_freq_q": [
|
| 13 |
+
0.0,
|
| 14 |
+
0.0,
|
| 15 |
+
0.0
|
| 16 |
+
],
|
| 17 |
+
"imaginary_modes_on_mesh": 0,
|
| 18 |
+
"mesh": [
|
| 19 |
+
10,
|
| 20 |
+
10,
|
| 21 |
+
10
|
| 22 |
+
],
|
| 23 |
+
"gamma_acoustic_THz": [
|
| 24 |
+
-0.0,
|
| 25 |
+
-0.0,
|
| 26 |
+
0.0
|
| 27 |
+
],
|
| 28 |
+
"max_freq_THz": 8.99,
|
| 29 |
+
"status": "stable",
|
| 30 |
+
"hours": 108.0,
|
| 31 |
+
"finished": 1793942466.3017085
|
| 32 |
+
}
|
dft/2571/phonon/d002/scf.out.gz
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
-
size
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:efb7299d51afaabed6c1fa20aa62d36b18a5d9eade8bc0f9604509ac68631977
|
| 3 |
+
size 3915
|