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Contents
Contents
T
HERMO
_
PW
User's Guide
(v.1.5.0)
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
_2
D
_
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, examples_qe, inputs, pseudo_test,
space_groups, tools_inputs
8
Color codes
9
Documentation
About this document ...
2021-07-20