{% extends "base_site.html" %} {% load static %} {% block title %}{{ calculation.input.name }}{% endblock %} {% block extrastyle %} {% endblock %} {% block extrascript %} {{ dos |safe }} {% endblock %} {% block content %}

Calculation Report:

Summary

Quantity Value
Energy [eV/atom] {{ calculation.energy_pa | floatformat:-3 }}
Volume [Å3/atom] {{ calculation.output.volume_pa | floatformat:-3 }}
Net magnetic moment [μb/atom] {{ calculation.magmom_pa | floatformat:-3 }}
Band Gap [eV] {{ calculation.band_gap | floatformat:-3 }}

Input Structure

Lattice Vectors [Å]

{% for row in calculation.input.cell %} {% for val in row %} {% endfor %} {% endfor %}
{{ val | floatformat:-3 }}

Output Structure

Lattice Vectors [Å]

{% for row in calculation.output.cell %} {% for val in row %} {% endfor %} {% endfor %}
{{ val | floatformat:-3 }}

Stresses [kbar]

N/A

Stresses [kbar]

{{ calculation.output.sxx | floatformat:-3 }} {{ calculation.output.sxy | floatformat:-3 }} {{ calculation.output.szx | floatformat:-3 }}
{{ calculation.output.sxy | floatformat:-3 }} {{ calculation.output.syy | floatformat:-3 }} {{ calculation.output.syz | floatformat:-3 }}
{{ calculation.output.szx | floatformat:-3 }} {{ calculation.output.syz | floatformat:-3 }} {{ calculation.output.szz | floatformat:-3 }}

Final positions

{% for atom in calculation.output.atoms %} {% endfor %}
Position Forces
species x y z fx fx fx charge magmom
{{ atom.species }} {{atom.x | floatformat:4}} {{atom.y | floatformat:4}} {{atom.z | floatformat:4}} {{atom.fx | floatformat:4}} {{atom.fy | floatformat:4}} {{atom.fz | floatformat:4}} {{atom.charge | floatformat:-3}} {{atom.magmom | floatformat:-3}}
{% if dos %}
{{ dosdiv |safe }}
{% endif %} {% if stdout %}

Calculation stdout

 {{ stdout | safe }}
{% endif %} {% if stderr %}

Calculation stderr

 {{ stderr | safe }}

{% endif %} {% endblock %} {% block sidebar %} {% endblock %}