CRYSTAL_opt_phonon.zip
Die Vorschau zeigt nicht alle Dateien an.
CRYSTAL_opt_phonon
.DS_Store
14.3 kB
2DCu
.DS_Store
6.1 kB
PBE_631g**
.DS_Store
6.1 kB
displacement
freq
opt
PBE_VTZP
.DS_Store
6.1 kB
displacement
freq
freq_int
opt
PBEsol03c
.DS_Store
8.2 kB
Ram_532
displacement
freq
freq_int
opt
b3lyp
.DS_Store
6.1 kB
2DCu_22_b3_dz_FM.d12
271 Bytes
2DCu_22_b3_dz_FM.out
307.6 kB
OPTINFO.DAT
18.7 MB
2DVO
.DS_Store
6.1 kB
PBE_631g
.DS_Store
6.1 kB
displacement
freq
opt
PBE_631g_atomonly
.DS_Store
6.1 kB
displacement
freq
opt
PBEsol03c
.DS_Store
8.2 kB
Ram_532
displacement
freq
freq_int
opt
opt_loose
PBEsol03c_atomonly
.DS_Store
6.1 kB
displacement
freq
freq_int
opt_loose
opt_tight
CuTPP
.DS_Store
8.2 kB
AFM
.DS_Store
8.2 kB
freq
freq_int
opt
PBE_631g
.DS_Store
6.1 kB
displacement
SCAN10_58.4072_DISP_-0.1000
11.4 kB
SCAN10_58.4072_DISP_0.0500
11.4 kB
SCAN10_58.4072_DISP_0.1500
11.4 kB
SCAN11_59.0544_DISP_-0.0500
11.4 kB
SCAN11_59.0544_DISP_-0.1000
11.4 kB
SCAN11_59.0544_DISP_-0.1500
11.4 kB
SCAN11_59.0544_DISP_0.0500
11.4 kB
SCAN11_59.0544_DISP_0.1500
11.4 kB
SCAN12_63.5447_DISP_-0.0500
10.9 kB
SCAN12_63.5447_DISP_-0.1500
10.9 kB
SCAN12_63.5447_DISP_0.1000
10.9 kB
SCAN13_63.5447_DISP_-0.0500
10.9 kB
SCAN13_63.5447_DISP_-0.1000
10.9 kB
SCAN13_63.5447_DISP_-0.1500
10.9 kB
SCAN13_63.5447_DISP_0.1000
10.9 kB
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12.3 kB
SCAN14_68.0883_DISP_-0.1500
12.3 kB
SCAN14_68.0883_DISP_0.1000
12.3 kB
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11.4 kB
SCAN15_69.2705_DISP_0.1000
11.4 kB
SCAN16_71.5304_DISP_-0.0500
10.9 kB
SCAN16_71.5304_DISP_-0.1500
10.9 kB
SCAN16_71.5304_DISP_0.1000
10.9 kB
SCAN17_71.5304_DISP_-0.0500
10.9 kB
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10.9 kB
SCAN17_71.5304_DISP_0.1000
10.9 kB
SCAN18_73.7755_DISP_-0.0500
10.9 kB
SCAN18_73.7755_DISP_-0.1500
10.9 kB
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10.9 kB
SCAN18_73.7755_DISP_0.1500
10.9 kB
SCAN19_73.7755_DISP_-0.0500
10.9 kB
SCAN19_73.7755_DISP_-0.1500
10.9 kB
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10.9 kB
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10.9 kB
SCAN20_78.3860_DISP_-0.1000
10.9 kB
SCAN20_78.3860_DISP_0.1000
10.9 kB
SCAN21_78.3860_DISP_-0.1000
10.9 kB
SCAN21_78.3860_DISP_0.1000
10.9 kB
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11.4 kB
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11.4 kB
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11.4 kB
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12.3 kB
SCAN23_80.2762_DISP_0.1000
12.3 kB
SCAN24_88.5042_DISP_-0.0500
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11.4 kB
SCAN24_88.5042_DISP_0.1000
11.4 kB
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SCAN25_97.2669_DISP_0.0500
12.3 kB
SCAN25_97.2669_DISP_0.1000
12.3 kB
SCAN25_97.2669_DISP_0.1500
12.3 kB
SCAN26_99.0299_DISP_-0.1000
11.4 kB
SCAN26_99.0299_DISP_-0.1500
11.4 kB
SCAN26_99.0299_DISP_0.1000
11.4 kB
SCAN27_102.6687_DISP_-0.0500
10.9 kB
SCAN27_102.6687_DISP_-0.1500
10.9 kB
SCAN27_102.6687_DISP_0.1000
10.9 kB
SCAN28_102.6687_DISP_-0.0500
10.9 kB
SCAN28_102.6687_DISP_-0.1000
10.9 kB
SCAN28_102.6687_DISP_0.1000
10.9 kB
SCAN29_104.6826_DISP_-0.0500
11.4 kB
SCAN29_104.6826_DISP_-0.1500
11.4 kB
SCAN29_104.6826_DISP_0.1000
11.4 kB
SCAN30_105.8515_DISP_-0.0500
11.4 kB
SCAN30_105.8515_DISP_-0.1500
11.4 kB
SCAN30_105.8515_DISP_0.0500
11.4 kB
SCAN30_105.8515_DISP_0.1500
11.4 kB
SCAN31_107.1665_DISP_-0.1000
10.9 kB
SCAN31_107.1665_DISP_0.1000
10.9 kB
SCAN32_107.1665_DISP_-0.0500
10.9 kB
SCAN32_107.1665_DISP_-0.1500
10.9 kB
SCAN32_107.1665_DISP_0.0500
10.9 kB
SCAN32_107.1665_DISP_0.1500
10.9 kB
SCAN33_111.7879_DISP_-0.1000
12.3 kB
SCAN33_111.7879_DISP_-0.1500
12.3 kB
SCAN33_111.7879_DISP_0.1000
12.3 kB
SCAN34_115.1073_DISP_-0.0500
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SCAN34_115.1073_DISP_-0.1500
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SCAN34_115.1073_DISP_0.1000
10.9 kB
SCAN35_115.1073_DISP_-0.1000
10.9 kB
SCAN35_115.1073_DISP_0.0500
10.9 kB
SCAN35_115.1073_DISP_0.1000
10.9 kB
SCAN36_115.2038_DISP_-0.1000
11.4 kB
SCAN36_115.2038_DISP_0.0500
11.4 kB
SCAN36_115.2038_DISP_0.1500
11.4 kB
SCAN37_125.6019_DISP_-0.0500
11.4 kB
SCAN37_125.6019_DISP_-0.1500
11.4 kB
SCAN37_125.6019_DISP_0.0500
11.4 kB
SCAN37_125.6019_DISP_0.1500
11.4 kB
SCAN38_132.4542_DISP_-0.0500
12.3 kB
SCAN38_132.4542_DISP_-0.1500
12.3 kB
SCAN38_132.4542_DISP_0.0500
12.3 kB
SCAN38_132.4542_DISP_0.1000
12.3 kB
SCAN38_132.4542_DISP_0.1500
12.3 kB
SCAN39_136.8473_DISP_-0.0500
11.4 kB
SCAN39_136.8473_DISP_-0.1500
11.4 kB
SCAN39_136.8473_DISP_0.1000
11.4 kB
SCAN40_140.5723_DISP_-0.0500
11.4 kB
SCAN40_140.5723_DISP_-0.1500
11.4 kB
SCAN40_140.5723_DISP_0.0500
11.4 kB
SCAN40_140.5723_DISP_0.1000
11.4 kB
SCAN41_141.5537_DISP_-0.1000
11.4 kB
SCAN41_141.5537_DISP_0.1000
11.4 kB
SCAN42_143.7651_DISP_-0.0500
10.9 kB
SCAN42_143.7651_DISP_-0.1500
10.9 kB
SCAN42_143.7651_DISP_0.1000
10.9 kB
SCAN43_143.7651_DISP_-0.1000
10.9 kB
SCAN43_143.7651_DISP_0.1000
10.9 kB
SCAN44_145.7854_DISP_-0.1000
11.4 kB
SCAN44_145.7854_DISP_0.1000
11.4 kB
SCAN44_145.7854_DISP_0.1500
11.4 kB
SCAN45_149.2390_DISP_-0.0500
11.4 kB
SCAN45_149.2390_DISP_-0.1500
11.4 kB
SCAN45_149.2390_DISP_0.0500
11.4 kB
SCAN45_149.2390_DISP_0.1500
11.4 kB
SCAN46_155.8198_DISP_-0.0500
12.3 kB
SCAN46_155.8198_DISP_-0.1000
12.3 kB
SCAN46_155.8198_DISP_0.0500
12.3 kB
SCAN46_155.8198_DISP_0.1500
12.3 kB
SCAN47_156.7008_DISP_-0.0500
10.9 kB
SCAN47_156.7008_DISP_-0.1500
10.9 kB
SCAN47_156.7008_DISP_0.1000
10.9 kB
SCAN48_156.7008_DISP_-0.1000
10.9 kB
SCAN48_156.7008_DISP_0.1000
10.9 kB
SCAN49_186.5731_DISP_-0.0500
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SCAN49_186.5731_DISP_-0.1500
11.4 kB
SCAN49_186.5731_DISP_0.1000
11.4 kB
SCAN4_39.5009_DISP_-0.0500
10.9 kB
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10.9 kB
SCAN4_39.5009_DISP_0.1000
10.9 kB
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11.4 kB
SCAN50_202.3074_DISP_-0.1500
11.4 kB
SCAN50_202.3074_DISP_0.0500
11.4 kB
SCAN50_202.3074_DISP_0.1000
11.4 kB
SCAN51_203.4029_DISP_-0.0500
11.4 kB
SCAN51_203.4029_DISP_-0.1500
11.4 kB
SCAN51_203.4029_DISP_0.1000
11.4 kB
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12.3 kB
SCAN52_204.2044_DISP_-0.1500
12.3 kB
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12.3 kB
SCAN52_204.2044_DISP_0.1500
12.3 kB
SCAN53_211.2949_DISP_-0.0500
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SCAN53_211.2949_DISP_-0.1500
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SCAN53_211.2949_DISP_0.1000
10.9 kB
SCAN54_211.2949_DISP_-0.1000
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10.9 kB
SCAN54_211.2949_DISP_0.1500
10.9 kB
SCAN55_216.6084_DISP_-0.0500
11.4 kB
SCAN55_216.6084_DISP_-0.1000
11.4 kB
SCAN55_216.6084_DISP_-0.1500
11.4 kB
SCAN55_216.6084_DISP_0.0500
11.4 kB
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11.4 kB
SCAN57_219.0055_DISP_-0.1000
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SCAN57_219.0055_DISP_0.1500
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10.9 kB
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10.9 kB
SCAN59_225.3922_DISP_-0.1000
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11.4 kB
SCAN59_225.3922_DISP_0.1500
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10.9 kB
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10.9 kB
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10.9 kB
SCAN9_50.7435_DISP_0.1000
10.9 kB
freq
.DS_Store
6.1 kB
BASISSETS.DAT
4.3 kB
CuTPP_FM_opt.d12
206 Bytes
CuTPP_FM_opt.out
2.9 MB
fort.34
12.4 kB
freq_int
opt
PBEsol03c
.DS_Store
6.1 kB
Ram_532
displacement
freq
freq_int
opt
pbe_VTZP
.DS_Store
6.1 kB
displacement
freq
freq_int
opt
pbe_pob
.DS_Store
6.1 kB
displacement
.DS_Store
6.1 kB
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SCAN10_62.9006_DISP_-0.1000
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11.4 kB
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10.9 kB
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10.9 kB
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10.9 kB
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12.3 kB
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12.3 kB
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12.3 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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11.4 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
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10.9 kB
disp.d12
503 Bytes
fort.34
12.4 kB
freq
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6.1 kB
CuTPP_FM_opt.d12
220 Bytes
CuTPP_FM_opt.out
2.8 MB
FREQINFO.DAT
28.8 MB
HESSFREQ.DAT
4.5 MB
OPTINFO.DAT
15.4 MB
fort.34
12.4 kB
opt
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6.1 kB
CuTPP_FM_opt.d12
1.8 kB
CuTPP_FM_opt.out
2.6 MB
OPTINFO.DAT
15.4 MB
fort.34
12.4 kB
VOTPP
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10.2 kB
PBE_VTZP
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6.1 kB
displacement
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6.1 kB
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8.2 kB
freq
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6.1 kB
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8.2 kB
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6.1 kB
atom_cell_relaxed
onlyatom_vaspcell
__MACOSX
CRYSTAL_opt_phonon
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120 Bytes
2DCu
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120 Bytes
PBE_631g**
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120 Bytes
PBE_VTZP
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120 Bytes
PBEsol03c
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120 Bytes
b3lyp
._.DS_Store
120 Bytes
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176 Bytes
._2DCu_22_b3_dz_FM.out
176 Bytes
2DVO
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120 Bytes
PBE_631g
._.DS_Store
120 Bytes
PBE_631g_atomonly
._.DS_Store
120 Bytes
PBEsol03c
._.DS_Store
120 Bytes
PBEsol03c_atomonly
._.DS_Store
120 Bytes
CuTPP
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120 Bytes
._AFM
220 Bytes
._pbe_pob
220 Bytes
AFM
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120 Bytes
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220 Bytes
PBE_631g
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120 Bytes
freq
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120 Bytes
._CuTPP_FM_opt.d12
176 Bytes
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176 Bytes
PBEsol03c
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120 Bytes
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249 Bytes
._displacement
249 Bytes
._freq
249 Bytes
._freq_int
249 Bytes
._opt
249 Bytes
pbe_VTZP
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120 Bytes
pbe_pob
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120 Bytes
displacement
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120 Bytes
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433 Bytes
freq
._.DS_Store
120 Bytes
._CuTPP_FM_opt.d12
176 Bytes
._CuTPP_FM_opt.out
176 Bytes
opt
._.DS_Store
120 Bytes
._CuTPP_FM_opt.d12
176 Bytes
VOTPP
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120 Bytes
._pbe_pob
220 Bytes
PBE_VTZP
._.DS_Store
120 Bytes
b3lyp
._.DS_Store
120 Bytes
disorder1
._.DS_Store
120 Bytes
pbe_631g
._.DS_Store
120 Bytes
pbe_pbesol03c
._.DS_Store
120 Bytes
._Raman_532nm
249 Bytes
._freq
249 Bytes
._freq_int
249 Bytes
._opt
249 Bytes
pbe_pob
._.DS_Store
120 Bytes