=== Global information ===
SYSTEM from {{ SYSTEM_Source }}: {{ SYSTEM }}
base_path: {{ base_path }}
sub directories requested: {{ subdirs }}
sub directories searched :{% for item in subdirs_searched %}{{ item.last_dir }},{% endfor %}

binary(SCF): {{SCF_OUTCAR_binary}}
compiler(SCF): {{SCF_OUTCAR_compiler}}

# commandline arguments
prefix: {{ prefix }}
template_path: {{ template_path }}

=== Calculation condition
SCF/OUTCAR:
NIONS     : {{SCF_OUTCAR_NIONS}}
NBANDS    : {{SCF_OUTCAR_NBANDS}}
PREC      : {{SCF_OUTCAR_PREC}}
ENCUT     : {{SCF_OUTCAR_ENCUT}}
EDIFF     : {{SCF_OUTCAR_EDIFFG}}
ISPIN     : {{SCF_OUTCAR_ISPIN}}
IsHF      : {{SCF_OUTCAR_IsHF}}
IsMETAGGA : {{SCF_OUTCAR_IsMETAGGA}}
LDAU      : {{SCF_OUTCAR_LDAU}}
LDAUTYPE  : {{SCF_OUTCAR_LDAUTYPE}}
LDAUL     : {{SCF_OUTCAR_LDAUL}}
LDAUU     : {{SCF_OUTCAR_LDAUU}}
LDAUJ     : {{SCF_OUTCAR_LDAUJ}}
LMAXMIX   : {{SCF_OUTCAR_LMAXMIX}}
ISIF      : {{SCF_OUTCAR_ISIF}}
PSTRESS   : {{SCF_OUTCAR_PSTRESS}} kBar
ISMEAR    : {{SCF_OUTCAR_ISMEAR}}
SIGMA     : {{SCF_OUTCAR_SIGMA}}

VCRelax:
NBANDS : {{VCRelax_OUTCAR_NBANDS}}
PREC   : {{VCRelax_OUTCAR_PREC}}
ENCUT  : {{VCRelax_OUTCAR_ENCUT}}
EDIFF  : {{VCRelax_OUTCAR_EDIFFG}}
EDIFFG : {{VCRelax_OUTCAR_EDIFFG}}
ISYM   : {{VCRelax_OUTCAR_ISYM}}

POTCAR (SCF):
{% for atom, pp in zip(SCF_POTCAR_Atoms, SCF_POTCAR_PPs) %} {{ atom }}: {{ pp }}
{% endfor %}

=== From OUTCAR
EF = {{DOS_OUTCAR_EF}} eV
VBM={{DOS_EIGENVAL_EV}}   CBM={{DOS_EIGENVAL_EC}}   Eg={{DOS_EIGENVAL_Eg}} eV

FreeEnergy:
  free energy               TOTEN  = {{ SCF_OUTCAR_TOTEN }}
  free energy (w/o entropy) TOTEN  = {{ SCF_OUTCAR_TOTEN_without_entropy  }}
  free energy (zero sigma)  TOTEN  = {{ SCF_OUTCAR_TOTEN_zero_sigma  }}

=== Initial structure from {{ InitialStructure_Source }}
Lattice: {% for item in InitialStructure_LatticeParameters %} {{ item }} {% endfor %}
Vcell: {{ InitialStructure_Vcell }}
Atom sites:
{% for item in InitialStructure_AtomSites %} {{ item.atom }} ({{ item.x }}, {{ item.y }}, {{ item.z }})
{% endfor %}

=== Relaxed structure from {{ RelaxedStructure_Source }}
Lattice: {% for item in RelaxedStructure_LatticeParameters %} {{ item }} {% endfor %}
Vcell: {{ RelaxedStructure_Vcell }}
Atom sites:
{% for item in RelaxedStructure_AtomSites %} {{ item.atom }} ({{ item.x }}, {{ item.y }}, {{ item.z }})
{% endfor %}

=== From ./SCF/OUTCAR
Charges: {{ SCF_OUTCAR_FinalTotalCharges_tot }}
ion:   s     p     d      f     tot
{% for item in SCF_OUTCAR_FinalCharges %} {{ loop.index }}: {{ item.s }} {{ item.p }} {{ item.d }} {{ item.f }} {{ item.tot }}
{% endfor %}

Magnetization: {{ VCRelax_OUTCAR_FinalTotalMagnetizations_tot }}
ion:   s     p     d      f     tot
{% for item in SCF_OUTCAR_FinalMagnetization %} {{ loop.index }}: {{ item.s }} {{ item.p }} {{ item.d }} {{ item.f }} {{ item.tot }}
{% endfor %}