LCO.yml

2023-07-11-16h00m46s-Battery_rendered_wano.yml:
  id_file: rendered_wano.yml
  json file: bat_input.json
2023-07-11-16h00m50s-DFT-VASP_1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KPOINTS: false
      Import POSCAR: POSCAR
      Import POTCAR: false
      KPOINTS_file: KPOINTS
      POTCAR_file: POTCAR
      Title: charged
      prun_vasp: vasp_std
      vasp version: 5.4.4
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: 520.0
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISMEAR: -1
      ISPIN: 1
      ISYM: 2
      IVDW: None
      KSPACING: 0.15
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Accurate
      SIGMA: 0.061
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: false
      Monkhorst: '[ [  6.0 , 6.0 , 6.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: 20
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  datetime: '2023-07-11 17:10:52'
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  potential_energy: -310.99860957
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -310.99860957
  user: Your user name
  vbm: 0.0
  volume: 502.3400548609379
2023-07-11-16h00m50s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KPOINTS: false
      Import POSCAR: POSCAR
      Import POTCAR: false
      KPOINTS_file: KPOINTS
      POTCAR_file: POTCAR
      Title: discharged
      prun_vasp: vasp_std
      vasp version: 5.4.4
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: 520.0
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISMEAR: -1
      ISPIN: 1
      ISYM: 2
      IVDW: None
      KSPACING: 0.15
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Accurate
      SIGMA: 0.061
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: false
      Monkhorst: '[ [  6.0 , 6.0 , 6.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: 20
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  chemical_formula: Co16Li16O32
  chemical_symbols:
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  datetime: '2023-07-11 16:44:34'
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  id_file: vasp_results.yml
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  user: Your user name
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2023-07-11-17h10m55s-Decision-Vol_rendered_wano.yml:
  Charged: POSCAR_charged
  Discharged: POSCAR_discharged
  id_file: rendered_wano.yml
2023-07-11-17h11m04s-Scale_rendered_wano.yml:
  Charged: POSCAR_charged
  Discharged: POSCAR_discharged
  id_file: rendered_wano.yml
  json file: bat_input.json
2023-07-11-17h11m11s-DFT-VASP_2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KPOINTS: false
      Import POSCAR: POSCAR
      Import POTCAR: false
      KPOINTS_file: KPOINTS
      POTCAR_file: POTCAR
      Title: scaled
      prun_vasp: vasp_std
      vasp version: 5.4.4
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: 520.0
      GGA: PE
      IBRION: 2
      ISIF: 2
      ISMEAR: -1
      ISPIN: 1
      ISYM: 2
      IVDW: None
      KSPACING: 0.15
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Accurate
      SIGMA: 0.061
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: false
      Monkhorst: '[ [  6.0 , 6.0 , 6.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: 20
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  datetime: '2023-07-11 17:33:45'
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  potential_energy: -310.89531961
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -310.89531961
  user: Your user name
  vbm: 0.0
  volume: 502.3400548609379
2023-07-11-17h11m11s-DFT-VASP_3_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KPOINTS: false
      Import POSCAR: POSCAR
      Import POTCAR: false
      KPOINTS_file: KPOINTS
      POTCAR_file: POTCAR
      Title: bulk
      prun_vasp: vasp_std
      vasp version: 5.4.4
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: 520.0
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISMEAR: -1
      ISPIN: 1
      ISYM: 2
      IVDW: None
      KSPACING: 0.15
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Accurate
      SIGMA: 0.061
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: false
      Monkhorst: '[ [  6.0 , 6.0 , 6.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: 20
  all_distances:
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  atomic_numbers:
  - 3
  - 3
  - 3
  - 3
  - 3
  - 3
  - 3
  - 3
  - 3
  band_gap: 0.0
  cbm: 0.0
  cell:
  - - 3.06796411
    - 0.0
    - -0.0
  - - -1.533982055
    - 2.656934857
    - 0.0
  - - -0.0
    - 0.0
    - 22.491670072
  cell_lengths_and_angles:
  - 3.06796411
  - 3.067964109862375
  - 22.491670072
  - 90.0
  - 90.0
  - 120.00000000148391
  center_of_mass:
  - 0.5113266666666667
  - 0.8856433333333333
  - 9.996297777777777
  chemical_formula: Li9
  chemical_symbols:
  - Li
  - Li
  - Li
  - Li
  - Li
  - Li
  - Li
  - Li
  - Li
  convergence: 'Yes'
  datetime: '2023-07-11 17:11:49'
  external_pressure: -0.4
  forces:
  - - 0.0
    - -0.0
    - -0.003938
  - - -0.0
    - -0.0
    - 0.003938
  - - -0.0
    - -0.0
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  - - -0.0
    - 0.0
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  - - -0.0
    - -0.0
    - -0.0
  global_number_of_atoms: 9
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  masses:
  - 6.94
  - 6.94
  - 6.94
  - 6.94
  - 6.94
  - 6.94
  - 6.94
  - 6.94
  - 6.94
  positions:
  - - 1.53398
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  - - 0.0
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  - - -0.0
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  - - -0.0
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  - - -0.0
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  potential_energy: -17.12252912
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -17.12252912
  user: Your user name
  vbm: 0.0
  volume: 183.33816722235932
2023-07-11-17h33m46s-Bat-Supercell_rendered_wano.yml:
  Discharged: POSCAR.discharged
  Scaled-Charged: POSCAR.charged
  id_file: rendered_wano.yml
  json file: bat_input.json
2023-07-11-17h33m52s-DFT-VASP_4_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KPOINTS: false
      Import POSCAR: POSCAR
      Import POTCAR: false
      KPOINTS_file: KPOINTS
      POTCAR_file: POTCAR
      Title: low_soc
      prun_vasp: vasp_std
      vasp version: 5.4.4
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: 520.0
      GGA: PE
      IBRION: 2
      ISIF: 2
      ISMEAR: -1
      ISPIN: 1
      ISYM: 2
      IVDW: None
      KSPACING: 0.15
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 8
      NSW: 100
      POTIM: 0.25
      PREC: Accurate
      SIGMA: 0.061
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: false
      Monkhorst: '[ [  6.0 , 6.0 , 6.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: 20
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  datetime: '2023-07-11 18:35:31'
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  potential_energy: -392.00484266
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -392.00484266
  user: Your user name
  vbm: 0.0
  volume: 524.6192038262467
2023-07-11-17h33m52s-DFT-VASP_5_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KPOINTS: false
      Import POSCAR: POSCAR
      Import POTCAR: false
      KPOINTS_file: KPOINTS
      POTCAR_file: POTCAR
      Title: high_soc
      prun_vasp: vasp_std
      vasp version: 5.4.4
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: 520.0
      GGA: PE
      IBRION: 2
      ISIF: 2
      ISMEAR: -1
      ISPIN: 1
      ISYM: 2
      IVDW: None
      KSPACING: 0.15
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 8
      NSW: 100
      POTIM: 0.25
      PREC: Accurate
      SIGMA: 0.061
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: false
      Monkhorst: '[ [  6.0 , 6.0 , 6.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: 20
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  chemical_symbols:
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  datetime: '2023-07-11 18:25:17'
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  user: Your user name
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