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Copy pathDFT-QE.xml
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DFT-QE.xml
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<WaNoTemplate>
<WaNoMeta>
<Author>
<Name> Celso R. C. Rego </Name>
<Email>[email protected]</Email>
</Author>
<Description>
This WaNo performs the DFT calculation using
Quantum Espresso code. Here all the inputs files
might be automatically generated or loaded after
reading the geometry file in .cif format. In this WaNo, the
pseudopotentials are automatically generated after the
chemical species specification.
</Description>
<Keyword>DFT</Keyword>
</WaNoMeta>
<WaNoRoot name="Q-ESPRESSO">
<WaNoTabs name="TABS">
<WaNoGroup name="SETUP">
<WaNoDictBox name="Initial structure">
<WaNoString name="Title" >Title</WaNoString>
<WaNoFile logical_filename="initial_structure.cif" name="Structure file">/home/celso/Wanos_2020/DFT-QE/initial_structure.cif</WaNoFile>
</WaNoDictBox>
<WaNoDictBox name="CONTROL SYSTEM ELECTRONS IONS">
<WaNoDropDown name="calculation">
<Entry id="0" chosen="True">scf</Entry>
<Entry id="1">relax</Entry>
<Entry id="2">md</Entry>
<Entry id="3">bands</Entry>
<Entry id="4">vc-relax</Entry>
</WaNoDropDown>
<WaNoFloat name="ecutwfc" description = 'kinetic energy cutoff (Ry) for wavefunctions'>30.0</WaNoFloat>
<WaNoInt name="Spin" description = "2 for spin-polarized and 1 for non-spin-polarized calculations">1</WaNoInt>
<WaNoDropDown name="diagonalization" description = "david: Davidson iterative diag, cg: Conjugate-gradient-like band-by-band, ppcg: PPCG iterative diag">
<Entry id="0" chosen="True">cg</Entry>
<Entry id="1">david</Entry>
<Entry id="2">ppcg</Entry>
<Entry id="3">paro</Entry>
</WaNoDropDown>
<WaNoDropDown name="ion dynamics" description = "Specify the type of ionic dynamics">
<Entry id="0" chosen="True">bfgs</Entry>
<Entry id="1">damp</Entry>
</WaNoDropDown>
<WaNoDropDown name="Functional" description = "available functionals">
<Entry id="0" chosen="True">pbe</Entry>
<Entry id="1">pbe0</Entry>
<Entry id="2">b3lyp</Entry>
<Entry id="3">pbesol</Entry>
<Entry id="4">revpbe</Entry>
</WaNoDropDown>
<WaNoDropDown name="vdw-corr" description = "vdW corrections">
<Entry id="0">none</Entry>
<Entry id="1">D2</Entry>
<Entry id="2" chosen="True">D3</Entry>
<Entry id="3">TS</Entry>
<Entry id="4">MBD</Entry>
<Entry id="5">XDM</Entry>
</WaNoDropDown>
</WaNoDictBox>
<WaNoDictBox name="KPOINTS">
<WaNoMatrixFloat rows="2" cols="3" col_header="N1; N2; N3" row_header="kpts; shift" name="Monkhorst" description= "kpts(1,1,1): QE will use routines optimized for Γ-point-only calculations. shift: set to 0 or 1 to displace the kpoint grid by a half cell in that direction">[[6,6,6], [0,0,0]]</WaNoMatrixFloat>
</WaNoDictBox>
<WaNoDropDown name="run-QE">
<Entry id="0" chosen="True">pw.x</Entry>
<Entry id="1">thermo_pw.x</Entry>
<Entry id="2">pw2wannier90.x</Entry>
</WaNoDropDown>
<WaNoBool name="Import Inputs" description="The QE input file will overwrite the above parameters by clicking this option">False</WaNoBool>
<WaNoFile logical_filename="input.pwi" visibility_condition="%s == True"
visibility_var_path="TABS.SETUP.Import Inputs" name="input">/home/celso/Desktop/Project/HFrota/liza-pura-constantes-elasticas/liza-pura/int_liza.scf.in</WaNoFile>
</WaNoGroup>
</WaNoTabs>
</WaNoRoot>
<WaNoExecCommand>
bash config.sh
</WaNoExecCommand>
<WaNoInputFiles>
<WaNoInputFile logical_filename="config.sh">config.sh</WaNoInputFile>
<WaNoInputFile logical_filename="qe-inputs.py">qe-inputs.py</WaNoInputFile>
<WaNoInputFile logical_filename="get_properties.py">get_properties.py</WaNoInputFile>
</WaNoInputFiles>
<WaNoOutputFiles>
<WaNoOutputFile>qe_results.yml</WaNoOutputFile>
<WaNoOutputFile>geometry.cif</WaNoOutputFile>
</WaNoOutputFiles>
</WaNoTemplate>