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Contents
Contents
THERMO_PW User's Guide
(version 1.0.0)
Andrea Dal Corso (SISSA - Trieste)
Contents
1
Introduction
2
People
3
Installing, Compiling, and Running
3.1
Installing
3.2
Compiling
3.3
Searching help and reporting bugs
3.4
Uninstalling
3.5
Running
thermo_pw
4
Input variables
4.1
Temperature and pressure
4.2
Coordinates and structure
4.3
what='scf'
4.4
what='scf_ke'
4.5
what='scf_nk'
4.6
what='scf_bands'
4.7
what='scf_2d_bands'
4.8
what='scf_dos'
4.9
what='plot_bz'
4.10
what='scf_ph'
4.11
what='scf_disp'
4.12
what='scf_elastic_constants'
4.13
what='mur_lc'
4.14
what='mur_lc_bands'
4.15
what='mur_lc_dos'
4.16
what='mur_lc_ph'
4.17
what='mur_lc_disp'
4.18
what='mur_lc_elastic_constants'
4.19
what='mur_lc_t'
4.20
what='elastic_constants_t'
5
Restarting an interrupted run
6
Tools
7
Examples, inputs, pseudo_test, space_groups,
tools_inputs
8
Color codes
9
Documentation
About this document ...
2018-07-17
