AiiDA-FLEUR
v1.1.2
User’s guide
Getting started
AiiDA-FLEUR Data Plugins
AiiDA-FLEUR Calculations
AiiDA-FLEUR WorkChains
Verdi command line extentions
Tools
Tutorials
Hints
Exit codes
Developer’s guide
Source code Documentation (API reference)
AiiDA-FLEUR
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User’s guide
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User’s guide
¶
This is the AiiDA-FLEUR user’s guide.
Getting started
Installation of AiiDA-FLEUR
Installation of python packages
AiiDA setup
Profile setup
Computers setup
FLEUR and inpgen setup
input generator
FLEUR code
Installation test
AiiDA-FLEUR Data Plugins
FleurinpData
Description/Features
Properties
User Methods
Setting up atom labels
FleurinpModifier
Description
Usage
User Methods
General methods
Modification registration methods
Modifying the density matrix for LDA+U calculations
AiiDA-FLEUR Calculations
Fleur input generator plugin
Description
Inputs
Outputs
Errors
Additional advanced features
Retrieving more files
Retrieving less files
FLEUR code plugin
Description
Inputs
Outputs
Errors
Additional advanced features
Adding command-line options
Retrieving more files
Retrieving less files
Copy more files remotely
Copy less files remotely
AiiDA-FLEUR WorkChains
General design
Inputs
Outputs
Workchain classification
Basic (Technical) Workchains
Fleur base restart workchain
Fleur self-consistency field workflow
Fleur equation of states (eos) workflow
Fleur structure optimization Base workchain
Fleur structure optimization workchain
Fleur dos/band workflows
More advanced (Scientific) Workchains
Fleur initial core-level shifts workflow
Fleur core-hole workflow
Fleur Create Magnetic Film workchain
Magnetic workchains
Verdi command line extentions
Tools
Tutorials
Basic AiiDA tutorials:
How calculation plugins work:
Run inpgen calculation tutorial
Run fleur calculation tutorial
Running workflows:
Run fleur SCF tutorial
Run fleur eos tutorial
Run fleur bandstructure/dos tutorial
Data extraction and evaluation:
General calculation, workflow
Total database
Hints
For Users
FAQ
Exit codes
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v: v1.1.2
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