INCAR_SYSTEM: {{ INCAR_SYSTEM }} INCAR_Source: {{ INCAR_Source }} INCAR_ISTART: {{ INCAR_ISTART }} INCAR_PREC: {{ INCAR_PREC }} INCAR_NBANDS: {{ INCAR_NBANDS }} INCAR_EDIFF: {{ INCAR_EDIFF }} INCAR_EDIFFG: {{ INCAR_EDIFFG }} INCAR_LREAL: {{ INCAR_LREAL }} INCAR_GGA: {{ INCAR_GGA }} INCAR_ALGO: {{ INCAR_ALGO }} INCAR_NELMIN: {{ INCAR_NELMIN }} INCAR_ISPIN: {{ INCAR_ISPIN }} INCAR_LMAXMIX: {{ INCAR_LMAXMIX }} INCAR_1: {{ INCAR_1 }} INCAR_3: {{ INCAR_3 }} INCAR_5_6: {{ INCAR_5_6 }} INCAR_7_8: {{ INCAR_7_8 }} INCAR_PSTRESS: {{ INCAR_PSTRESS }} INCAR_2: {{ INCAR_2 }} INCAR_ISYM: {{ INCAR_ISYM }} INCAR_EFERMI: {{ INCAR_EFERMI }} INCAR_LWAVE: {{ INCAR_LWAVE }} INCAR_LCHARG: {{ INCAR_LCHARG }} INCAR_LVTOT: {{ INCAR_LVTOT }} INCAR_LKPOINTS_OPT: {{ INCAR_LKPOINTS_OPT }} INCAR_LELF: {{ INCAR_LELF }} INCAR_LAECHG: {{ INCAR_LAECHG }} INCAR_NPAR: {{ INCAR_NPAR }} INCAR_LPLANE: {{ INCAR_LPLANE }} INCAR_RWIGS: {{ INCAR_RWIGS }} INCAR_ISMEAR: {{ INCAR_ISMEAR }} INCAR_SIGMA: {{ INCAR_SIGMA }} POTCAR_PP0: {{ POTCAR_PP0 }} POTCAR_Atom0: {{ POTCAR_Atom0 }} POTCAR_Ne0: {{ POTCAR_Ne0 }} POTCAR_PP1: {{ POTCAR_PP1 }} POTCAR_Atom1: {{ POTCAR_Atom1 }} POTCAR_Ne1: {{ POTCAR_Ne1 }} POTCAR_nPPTypes: {{ POTCAR_nPPTypes }} POSCAR: {{ POSCAR }} CONTCAR: {{ CONTCAR }} OUTCAR_binary: {{ OUTCAR_binary }} OUTCAR_compiler: {{ OUTCAR_compiler }} OUTCAR_mpi: {{ OUTCAR_mpi }} OUTCAR_ncores_k: {{ OUTCAR_ncores_k }} OUTCAR_ncores_band: {{ OUTCAR_ncores_band }} OUTCAR_SYSTEM: {{ OUTCAR_SYSTEM }} OUTCAR_ISTART: {{ OUTCAR_ISTART }} OUTCAR_PREC: {{ OUTCAR_PREC }} OUTCAR_NBANDS: {{ OUTCAR_NBANDS }} OUTCAR_EDIFF: {{ OUTCAR_EDIFF }} OUTCAR_EDIFFG: {{ OUTCAR_EDIFFG }} OUTCAR_LREAL: {{ OUTCAR_LREAL }} OUTCAR_GGA: {{ OUTCAR_GGA }} OUTCAR_ALGO: {{ OUTCAR_ALGO }} OUTCAR_NELMIN: {{ OUTCAR_NELMIN }} OUTCAR_ISPIN: {{ OUTCAR_ISPIN }} OUTCAR_LMAXMIX: {{ OUTCAR_LMAXMIX }} OUTCAR_PSTRESS: {{ OUTCAR_PSTRESS }} OUTCAR_ISYM: {{ OUTCAR_ISYM }} OUTCAR_EFERMI: {{ OUTCAR_EFERMI }} OUTCAR_LWAVE: {{ OUTCAR_LWAVE }} OUTCAR_LCHARG: {{ OUTCAR_LCHARG }} OUTCAR_LVTOT: {{ OUTCAR_LVTOT }} OUTCAR_LKPOINTS_OPT: {{ OUTCAR_LKPOINTS_OPT }} OUTCAR_LELF: {{ OUTCAR_LELF }} OUTCAR_LAECHG: {{ OUTCAR_LAECHG }} OUTCAR_NPAR: {{ OUTCAR_NPAR }} OUTCAR_LPLANE: {{ OUTCAR_LPLANE }} OUTCAR_RWIGS: {{ OUTCAR_RWIGS }} OUTCAR_ISMEAR: {{ OUTCAR_ISMEAR }} OUTCAR_SIGMA: {{ OUTCAR_SIGMA }} OUTCAR_NWRITE: {{ OUTCAR_NWRITE }} OUTCAR_ICHARG: {{ OUTCAR_ICHARG }} OUTCAR_LNONCOLLINEAR: {{ OUTCAR_LNONCOLLINEAR }} OUTCAR_LSORBIT: {{ OUTCAR_LSORBIT }} OUTCAR_INIWAV: {{ OUTCAR_INIWAV }} OUTCAR_LASPH: {{ OUTCAR_LASPH }} OUTCAR_ENCUT: {{ OUTCAR_ENCUT }} OUTCAR_ENINI: {{ OUTCAR_ENINI }} OUTCAR_ENAUG: {{ OUTCAR_ENAUG }} OUTCAR_NELM: {{ OUTCAR_NELM }} OUTCAR_NELMDL: {{ OUTCAR_NELMDL }} OUTCAR_NLSPLINE: {{ OUTCAR_NLSPLINE }} OUTCAR_LCOMPAT: {{ OUTCAR_LCOMPAT }} OUTCAR_GGA_COMPAT: {{ OUTCAR_GGA_COMPAT }} OUTCAR_LMAXPAW: {{ OUTCAR_LMAXPAW }} OUTCAR_VOSKOWN: {{ OUTCAR_VOSKOWN }} OUTCAR_ROPT: {{ OUTCAR_ROPT }} OUTCAR_NSW: {{ OUTCAR_NSW }} OUTCAR_NBLOCK: {{ OUTCAR_NBLOCK }} OUTCAR_KBLOCK: {{ OUTCAR_KBLOCK }} OUTCAR_IBRION: {{ OUTCAR_IBRION }} OUTCAR_NFREE: {{ OUTCAR_NFREE }} OUTCAR_ISIF: {{ OUTCAR_ISIF }} OUTCAR_IWAVPR: {{ OUTCAR_IWAVPR }} OUTCAR_LCORR: {{ OUTCAR_LCORR }} OUTCAR_POTIM: {{ OUTCAR_POTIM }} OUTCAR_TEIN: {{ OUTCAR_TEIN }} OUTCAR_TEBEG: {{ OUTCAR_TEBEG }} OUTCAR_TEEND: {{ OUTCAR_TEEND }} OUTCAR_SMASS: {{ OUTCAR_SMASS }} OUTCAR__Omega_: {{ OUTCAR__Omega_ }} OUTCAR_SCALEE: {{ OUTCAR_SCALEE }} OUTCAR_NPACO: {{ OUTCAR_NPACO }} OUTCAR_APACO: {{ OUTCAR_APACO }} OUTCAR_POMASS: {{ OUTCAR_POMASS }} OUTCAR_ZVAL: {{ OUTCAR_ZVAL }} OUTCAR_VCA: {{ OUTCAR_VCA }} OUTCAR_NELECT: {{ OUTCAR_NELECT }} OUTCAR_NUPDOWN: {{ OUTCAR_NUPDOWN }} OUTCAR_EMIN: {{ OUTCAR_EMIN }} OUTCAR_EMAX: {{ OUTCAR_EMAX }} OUTCAR_METHOD: {{ OUTCAR_METHOD }} OUTCAR_IALGO: {{ OUTCAR_IALGO }} OUTCAR_LDIAG: {{ OUTCAR_LDIAG }} OUTCAR_LSUBROT: {{ OUTCAR_LSUBROT }} OUTCAR_TURBO: {{ OUTCAR_TURBO }} OUTCAR_IRESTART: {{ OUTCAR_IRESTART }} OUTCAR_NREBOOT: {{ OUTCAR_NREBOOT }} OUTCAR_NMIN: {{ OUTCAR_NMIN }} OUTCAR_EREF: {{ OUTCAR_EREF }} OUTCAR_IMIX: {{ OUTCAR_IMIX }} OUTCAR_AMIX: {{ OUTCAR_AMIX }} OUTCAR_BMIX: {{ OUTCAR_BMIX }} OUTCAR_AMIX_MAG: {{ OUTCAR_AMIX_MAG }} OUTCAR_BMIX_MAG: {{ OUTCAR_BMIX_MAG }} OUTCAR_AMIN: {{ OUTCAR_AMIN }} OUTCAR_WC: {{ OUTCAR_WC }} OUTCAR_INIMIX: {{ OUTCAR_INIMIX }} OUTCAR_MIXPRE: {{ OUTCAR_MIXPRE }} OUTCAR_MAXMIX: {{ OUTCAR_MAXMIX }} OUTCAR_WEIMIN: {{ OUTCAR_WEIMIN }} OUTCAR_EBREAK: {{ OUTCAR_EBREAK }} OUTCAR_DEPER: {{ OUTCAR_DEPER }} OUTCAR_TIME: {{ OUTCAR_TIME }} OUTCAR_A_a_u_: {{ OUTCAR_A_a_u_ }} OUTCAR_a_u__A_eV_Ry: {{ OUTCAR_a_u__A_eV_Ry }} OUTCAR_A: {{ OUTCAR_A }} OUTCAR_LDOWNSAMPLE: {{ OUTCAR_LDOWNSAMPLE }} OUTCAR_LVHAR: {{ OUTCAR_LVHAR }} OUTCAR_LORBIT: {{ OUTCAR_LORBIT }} OUTCAR_LMONO: {{ OUTCAR_LMONO }} OUTCAR_LDIPOL: {{ OUTCAR_LDIPOL }} OUTCAR_IDIPOL: {{ OUTCAR_IDIPOL }} OUTCAR_EPSILON: {{ OUTCAR_EPSILON }} OUTCAR_LEXCH: {{ OUTCAR_LEXCH }} OUTCAR_LIBXC: {{ OUTCAR_LIBXC }} OUTCAR_LHFCALC: {{ OUTCAR_LHFCALC }} OUTCAR_LHFONE: {{ OUTCAR_LHFONE }} OUTCAR_AEXX: {{ OUTCAR_AEXX }} OUTCAR_LEPSILON: {{ OUTCAR_LEPSILON }} OUTCAR_LRPA: {{ OUTCAR_LRPA }} OUTCAR_LNABLA: {{ OUTCAR_LNABLA }} OUTCAR_LVEL: {{ OUTCAR_LVEL }} OUTCAR_CSHIFT: {{ OUTCAR_CSHIFT }} OUTCAR_OMEGAMAX: {{ OUTCAR_OMEGAMAX }} OUTCAR_DEG_THRESHOLD: {{ OUTCAR_DEG_THRESHOLD }} OUTCAR_RTIME: {{ OUTCAR_RTIME }} OUTCAR__WPLASMAI: {{ OUTCAR__WPLASMAI }} OUTCAR_DFIELD: {{ OUTCAR_DFIELD }} OUTCAR_KPOINTS_OPT_MODE: {{ OUTCAR_KPOINTS_OPT_MODE }} OUTCAR_ORBITALMAG: {{ OUTCAR_ORBITALMAG }} OUTCAR_LCHIMAG: {{ OUTCAR_LCHIMAG }} OUTCAR_DQ: {{ OUTCAR_DQ }} OUTCAR_LLRAUG: {{ OUTCAR_LLRAUG }} OUTCAR_LBONE: {{ OUTCAR_LBONE }} OUTCAR_LVGVCALC: {{ OUTCAR_LVGVCALC }} OUTCAR_LVGVAPPL: {{ OUTCAR_LVGVAPPL }} OUTCAR_RANDOM_GENERATOR: {{ OUTCAR_RANDOM_GENERATOR }} OUTCAR_PCG_SEED: {{ OUTCAR_PCG_SEED }} OUTCAR_EF: {{ OUTCAR_EF }} OUTCAR_E_fermi: {{ OUTCAR_E_fermi }} OUTCAR_Vcore:{% for item in OUTCAR_Vcore %} {{ item }}{% endfor %} OUTCAR_FreeEnergy:{% for item in OUTCAR_FreeEnergy %} {{ item }}{% endfor %} OUTCAR_TOTEN: {{ OUTCAR_TOTEN }} OUTCAR_TOTEN_without_entropy: {{ OUTCAR_TOTEN_without_entropy }} OUTCAR_TOTEN_zero_sigma: {{ OUTCAR_TOTEN_zero_sigma }} OUTCAR_EF_BZINTS_: {{ OUTCAR_EF_BZINTS_ }} OUTCAR_FinalCharges:{% for item in OUTCAR_FinalCharges %} {{ item }}{% endfor %} OUTCAR_nIon: {{ OUTCAR_nIon }} OUTCAR_IsHF: {{ OUTCAR_IsHF }} OUTCAR_IsMETAGGA: {{ OUTCAR_IsMETAGGA }} OUTCAR_Total_CPU_time: {{ OUTCAR_Total_CPU_time }} OUTCAR_User_time: {{ OUTCAR_User_time }} OUTCAR_System_time: {{ OUTCAR_System_time }} OUTCAR_Elapsed_time: {{ OUTCAR_Elapsed_time }} DOSCAR_NCDIJ: {{ DOSCAR_NCDIJ }} DOSCAR_POTIM: {{ DOSCAR_POTIM }} DOSCAR_cry: {{ DOSCAR_cry }} DOSCAR_SampleName: {{ DOSCAR_SampleName }} DOSCAR_IsSpinPolarized: {{ DOSCAR_IsSpinPolarized }} DOSCAR_ISPIN: {{ DOSCAR_ISPIN }} DOSCAR_SpinOrbit: {{ DOSCAR_SpinOrbit }} DOSCAR_IsNonCollinear: {{ DOSCAR_IsNonCollinear }} DOSCAR_ks: {{ DOSCAR_ks }} DOSCAR_nions_with_empty: {{ DOSCAR_nions_with_empty }} DOSCAR_nions: {{ DOSCAR_nions }} DOSCAR_atom_types:{% for item in DOSCAR_atom_types %} {{ item }}{% endfor %} DOSCAR_atom_sites:{% for item in DOSCAR_atom_sites %} {{ item }}{% endfor %} DOSCAR_natom_types: {{ DOSCAR_natom_types }} DOSCAR_natom_sites: {{ DOSCAR_natom_sites }} DOSCAR_Vcell: {{ DOSCAR_Vcell }} DOSCAR_a: {{ DOSCAR_a }} DOSCAR_b: {{ DOSCAR_b }} DOSCAR_c: {{ DOSCAR_c }} DOSCAR_EF: {{ DOSCAR_EF }} DOSCAR_Efermi: {{ DOSCAR_Efermi }} DOSCAR_TEBEG: {{ DOSCAR_TEBEG }} DOSCAR_include_PODS: {{ DOSCAR_include_PODS }} DOSCAR_Emax: {{ DOSCAR_Emax }} DOSCAR_Emin: {{ DOSCAR_Emin }} DOSCAR_nE: {{ DOSCAR_nE }} DOSCAR_E:{% for item in DOSCAR_E %} {{ item }}{% endfor %} DOSCAR_TotalDOS:{% for item in DOSCAR_TotalDOS %} {{ item }}{% endfor %} DOSCAR_TotalDOSup:{% for item in DOSCAR_TotalDOSup %} {{ item }}{% endfor %} DOSCAR_TotalDOSdn: {{ DOSCAR_TotalDOSdn }} DOSCAR_Ne:{% for item in DOSCAR_Ne %} {{ item }}{% endfor %} DOSCAR_Neup:{% for item in DOSCAR_Neup %} {{ item }}{% endfor %} DOSCAR_Nedn: {{ DOSCAR_Nedn }} DOSCAR_npdos: {{ DOSCAR_npdos }} DOSCAR_lmlabels:{% for item in DOSCAR_lmlabels %} {{ item }}{% endfor %} DOSCAR_PDOS_list_Zn:{% for item in DOSCAR_PDOS_list_Zn %} {{ item }}{% endfor %} DOSCAR_PDOS_list_O:{% for item in DOSCAR_PDOS_list_O %} {{ item }}{% endfor %} DOSCAR_PDOS_atom_list:{% for item in DOSCAR_PDOS_atom_list %} {{ item }}{% endfor %} DOSCAR_sumDOS_list:{% for item in DOSCAR_sumDOS_list %} {{ item }}{% endfor %} DOSCAR_data_list:{% for item in DOSCAR_data_list %} {{ item }}{% endfor %} DOSCAR_labels:{% for item in DOSCAR_labels %} {{ item }}{% endfor %} DOSCAR_lm_labels:{% for item in DOSCAR_lm_labels %} {{ item }}{% endfor %} EIGENVAL_title: {{ EIGENVAL_title }} EIGENVAL_n: {{ EIGENVAL_n }} EIGENVAL_nk: {{ EIGENVAL_nk }} EIGENVAL_nLevels: {{ EIGENVAL_nLevels }} EIGENVAL_EList:{% for item in EIGENVAL_EList %} {{ item }}{% endfor %} EIGENVAL_EList_scf:{% for item in EIGENVAL_EList_scf %} {{ item }}{% endfor %} EIGENVAL_EList_all:{% for item in EIGENVAL_EList_all %} {{ item }}{% endfor %} InitialStructure_a: {{ InitialStructure_a }} InitialStructure_b: {{ InitialStructure_b }} InitialStructure_c: {{ InitialStructure_c }} InitialStructure_alpha: {{ InitialStructure_alpha }} InitialStructure_beta: {{ InitialStructure_beta }} InitialStructure_gamma: {{ InitialStructure_gamma }} RelaxedStructure_a: {{ RelaxedStructure_a }} RelaxedStructure_b: {{ RelaxedStructure_b }} RelaxedStructure_c: {{ RelaxedStructure_c }} RelaxedStructure_alpha: {{ RelaxedStructure_alpha }} RelaxedStructure_beta: {{ RelaxedStructure_beta }} RelaxedStructure_gamma: {{ RelaxedStructure_gamma }} EIGENVAL_EV: {{ EIGENVAL_EV }} EIGENVAL_EC: {{ EIGENVAL_EC }} EIGENVAL_Eg: {{ EIGENVAL_Eg }}