| 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 |
{{ DOSCAR_TotalDOS }} |
| DOSCAR_TotalDOSup |
{{ DOSCAR_TotalDOSup }} |
| DOSCAR_TotalDOSdn |
{{ DOSCAR_TotalDOSdn }} |
| DOSCAR_Ne |
{{ DOSCAR_Ne }} |
| DOSCAR_Neup |
{{ DOSCAR_Neup }} |
| DOSCAR_Nedn |
{{ DOSCAR_Nedn }} |
| DOSCAR_npdos |
{{ DOSCAR_npdos }} |
| DOSCAR_lmlabels |
{% for item in DOSCAR_lmlabels %}
{{ item }}
{% endfor %} |
| DOSCAR_PDOS_list_Zn |
{{ DOSCAR_PDOS_list_Zn }} |
| DOSCAR_PDOS_list_O |
{{ DOSCAR_PDOS_list_O }} |
| DOSCAR_PDOS_atom_list |
{% for item in DOSCAR_PDOS_atom_list %}
{{ item }}
{% endfor %} |
| DOSCAR_sumDOS_list |
{{ DOSCAR_sumDOS_list }} |
| 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 }} |