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Merge pull request #16 from singularitti/new-pr
Bugfix and example added for `qha-convert`
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‎examples/silicon/input‎

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‎examples/silicon/make_input/README.md‎

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# Example to run `qha-convert`
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This tutorial is suitable for outputs from Quantum ESPRESSO.
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## Necessary files
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Three files are needed to run this script to generate input file for `qha` script:
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1. `filelist.yaml` file
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* the descrption of the system in `comment` key: a string,
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* the number of formula unit in `formula_unit_number` key: an integer,
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* A YAML list of files containing frequenices `*.freq` in `frequency_files` key: a YAML list of strings.
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If you have trouble writing YAML, please refer to its syntax [here](http://docs.ansible.com/ansible/latest/reference_appendices/YAMLSyntax.html).
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2. `static` file: Contains the pressures (in kbar or GPa), optimized volumes (in bohr$^3$) and energies (static energies in Rydberg unit).
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3. `q_points` file: Contains the q-points' coordinates and their weights in the Brillouin zone.
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## Usage
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After preparing those three files, just run
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```shell
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$ qha-convert filelist.yaml static q_points
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```
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and if there was already an input, it will be backuped. The names of these three files can be arbitray but currently the order of `qha-convert` cannot be changed.
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‎examples/silicon/make_input/V+1.freq‎

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‎examples/silicon/make_input/V+2.freq‎

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‎examples/silicon/make_input/V+3.freq‎

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‎examples/silicon/make_input/V+4.freq‎

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‎examples/silicon/make_input/V+5.freq‎

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‎examples/silicon/make_input/V-1.freq‎

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‎examples/silicon/make_input/V-2.freq‎

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‎examples/silicon/make_input/V-3.freq‎

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