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DFT-VASP.xml
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DFT-VASP.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 Vasp code. Here all
the inputs files might be automatically generated or loaded after
reading the POSCAR file.
</Description>
<Keyword>DFT</Keyword>
</WaNoMeta>
<WaNoRoot name="DFT-VASP">
<WaNoTabs name="TABS">
<WaNoGroup name="INCAR">
<WaNoFloat name="ENCUT" force_disable = "False" description = "The cutoff energy for the planewave basis set in eV">500.0</WaNoFloat>
<WaNoFloat name="EDIFFG" description = "Defines the break condition for the ionic relaxation loop">-0.020</WaNoFloat>
<WaNoInt name="ISPIN" description = "Specifies spin polarization">2</WaNoInt>
<WaNoInt name="NSW" description = "Sets the maximum number of ionic steps">100</WaNoInt>
<WaNoInt name="ISYM" description = "Determines the way VASP treats symmetry">1</WaNoInt>
<WaNoInt name="IBRION" description = "Determines how the ions are updated and moved">2</WaNoInt>
<WaNoInt name="ISIF" description= "Determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change in relaxation and molecular dynamics runs">3</WaNoInt>
<WaNoDropDown name="LREAL" description = "Determines whether the projection operators are evaluated in real-space or in reciprocal space.">
<Entry id="0" chosen="True">AUTO</Entry>
<Entry id="1">.FALSE.</Entry>
</WaNoDropDown>
<WaNoDropDown name="ALGO" description = "The ALGO tag is a convenient option to specify the electronic minimisation algorithm (as of VASP.4.5) and/or to select the type of GW calculations.">
<Entry id="0" chosen="True">NORMAL</Entry>
<Entry id="1">ALL</Entry>
<Entry id="2">FAST</Entry>
<Entry id="3">VERYFAST</Entry>
</WaNoDropDown>
<WaNoFloat name="POTIM" description = "Sets the time step (MD) or step width scaling (ionic relaxations).">0.25</WaNoFloat>
<WaNoString name="PREC" description = "Specifies the precision-mode">Normal</WaNoString>
<WaNoInt name="NCORE" description = "Determines the number of compute cores that work on an individual orbital">4</WaNoInt>
<WaNoDropDown name="GGA" description = "Functionals. vdw-DFT functionals are tested and available from VASP 5.3.1">
<Entry id="0" chosen="True">PE</Entry>
<Entry id="1">91</Entry>
<Entry id="2">PZ</Entry>
<Entry id="3">RP</Entry>
<Entry id="4">RE</Entry>
<Entry id="5">PS</Entry>
<Entry id="6">B3</Entry>
<Entry id="7">B5</Entry>
<Entry id="8">HSE03</Entry>
<Entry id="9">HSE06</Entry>
<Entry id="10">optPBE-vdw</Entry>
<Entry id="11">optB88-vdw</Entry>
<Entry id="12">optB86b-vdw</Entry>
<Entry id="13">SCAN+rVV10</Entry>
</WaNoDropDown>
<WaNoDropDown name="IVDW" description = "vdW corrections">
<Entry id="0">None</Entry>
<Entry id="1">D2</Entry>
<Entry id="2">D3</Entry>
<Entry id="3" chosen="True">D3BJ</Entry>
<Entry id="4">dDsC</Entry>
<Entry id="5">TSSCS</Entry>
<Entry id="6">TSHP</Entry>
<Entry id="7">MBDSC</Entry>
<Entry id="8">MBDFI</Entry>
</WaNoDropDown>
<WaNoFloat name="KSPACING" description = "The tag KSPACING determines the number of k points if the KPOINTS file is not present.">0.5</WaNoFloat>
<WaNoBool name="MD">False</WaNoBool>
<WaNoDictBox name="CPMD" visibility_condition="%s == True" visibility_var_path="TABS.INCAR.MD">
<WaNoFloat name="TEBEG">300</WaNoFloat>
<WaNoFloat name="TEEND">300</WaNoFloat>
<WaNoInt name="NBLOCK">50</WaNoInt>
<WaNoDropDown name="Ensemble">
<Entry id="0" chosen="True">NVE</Entry>
<Entry id="1">NPT</Entry>
</WaNoDropDown>
</WaNoDictBox>
<WaNoBool name="SOC" description= "Spin-Orbit Coupling effects">False</WaNoBool>
<WaNoBool name="LWAVE" description= "This file determines whether the wavefunctions are written to the WAVECAR file at the end of a run">False</WaNoBool>
<WaNoBool name="LCHARG" description= "This file determines whether the charge densities (files CHGCAR and CHG) are written">False</WaNoBool>
</WaNoGroup>
<WaNoGroup name="KPOINTS">
<WaNoBool name="Kpoints_length">False</WaNoBool>
<WaNoInt name="Rk_length" visibility_condition="%s == True" visibility_var_path="TABS.KPOINTS.Kpoints_length">20</WaNoInt>
<WaNoBool name="Kpoints_Monkhorst">False</WaNoBool>
<WaNoMatrixFloat rows="2" cols="3" col_header="N1; N2; N3" row_header="divisions; shift" name="Monkhorst"
visibility_condition="%s == True" visibility_var_path="TABS.KPOINTS.Kpoints_Monkhorst">[[6,6,6], [0,0,0]]</WaNoMatrixFloat>
</WaNoGroup>
<WaNoGroup name="Analysis">
<WaNoBool name="DOS">False</WaNoBool>
<WaNoDictBox name="dos_calculation" visibility_condition="%s == True" visibility_var_path="TABS.Analysis.DOS">
<WaNoInt name="NEDOS" description="Specifies number of gridpoints on which the DOS is evaluated">6001</WaNoInt>
<WaNoInt name="LORBIT" description="Together with an appropriate RWIGS, determines whether the PROCAR or PROOUT files are written">10</WaNoInt>
<WaNoInt name="NSW" description = "Non-SC calculation">0</WaNoInt>
<WaNoInt name="IBRION" description = "No inonic movement">-1</WaNoInt>
<!-- <WaNoInt name="ISMEAR" description = "Determines how the partial occupancies fnk are set for each orbital">-5</WaNoInt> !-->
<WaNoString name="PREC" description = "Specifies the precision-mode">Accurate</WaNoString>
</WaNoDictBox>
<WaNoBool name="Band_Structure">False</WaNoBool>
<WaNoFile logical_filename="CHGCAR" visibility_condition="%s == True"
visibility_var_path="TABS.Analysis.Band_Structure" name="CHGCAR_file">load CHGCAR</WaNoFile>
<WaNoDictBox name="band" visibility_condition="%s == True" visibility_var_path="TABS.Analysis.Band_Structure">
<WaNoInt name="ICHARG" description="ICHARG determines how VASP constructs the initial charge density">11</WaNoInt>
<WaNoInt name="LORBIT" description="Together with an appropriate RWIGS, determines whether the PROCAR or PROOUT files are written">11</WaNoInt>
<WaNoInt name="NSW" description = "Non-SC calculation">0</WaNoInt>
<WaNoInt name="IBRION" description = "No inonic movement">-1</WaNoInt>
<WaNoString name="PREC" description = "Specifies the precision-mode">Accurate</WaNoString>
</WaNoDictBox>
<WaNoBool name="Bader">False</WaNoBool>
<WaNoDictBox name="Mesh" visibility_condition="%s == True" visibility_var_path="TABS.Analysis.Bader">
<WaNoInt name="NGXF">60</WaNoInt>
<WaNoInt name="NGYF">60</WaNoInt>
<WaNoInt name="NGZF">60</WaNoInt>
</WaNoDictBox>
</WaNoGroup>
<WaNoGroup name="Files-Run">
<WaNoDropDown name="vasp version">
<Entry id="0" chosen="True">5.4.4</Entry>
<Entry id="1">6.2.0</Entry>
<Entry id="2">6.2.1</Entry>
</WaNoDropDown>
<WaNoDropDown name="prun_vasp">
<Entry id="0" chosen="True">vasp_std</Entry>
<Entry id="1">vasp_gam</Entry>
<Entry id="2">vasp_ncl</Entry>
</WaNoDropDown>
<WaNoString name="Title" description = "Name of the structure">title</WaNoString>
<WaNoFile logical_filename="POSCAR" name="Import POSCAR">/home/celso/Wanos_2020/DFT-VASP/POSCAR</WaNoFile>
<WaNoBool name="Import INCAR">False</WaNoBool>
<WaNoFile logical_filename="INCAR" visibility_condition="%s == True"
visibility_var_path="TABS.Files-Run.Import INCAR" name="INCAR_file">/home/celso/Wanos_2020/Test1/VASP_test/INCAR</WaNoFile>
<WaNoBool name="Import POTCAR">False</WaNoBool>
<WaNoFile logical_filename="POTCAR" visibility_condition="%s == True"
visibility_var_path="TABS.Files-Run.Import POTCAR" name="POTCAR_file">/home/celso/Wanos_2020/Test1/VASP_test/POTCAR</WaNoFile>
<WaNoBool name="Import KPOINTS">False</WaNoBool>
<WaNoFile logical_filename="KPOINTS" visibility_condition="%s == True"
visibility_var_path="TABS.Files-Run.Import KPOINTS" name="KPOINTS_file">/home/celso/Wanos_2020/Test1/VASP_test/KPOINTS</WaNoFile>
</WaNoGroup>
</WaNoTabs>
</WaNoRoot>
<WaNoExecCommand>
bash config.sh
</WaNoExecCommand>
<WaNoInputFiles>
<WaNoInputFile logical_filename="gen_POTCAR.py">gen_POTCAR.py</WaNoInputFile>
<WaNoInputFile logical_filename="incar.py">incar.py</WaNoInputFile>
<WaNoInputFile logical_filename="kpoints.py">kpoints.py</WaNoInputFile>
<WaNoInputFile logical_filename="vdw_kernel.bindat">vdw_kernel.bindat</WaNoInputFile>
<WaNoInputFile logical_filename="get_properties.py">get_properties.py</WaNoInputFile>
<WaNoInputFile logical_filename="config.sh">config.sh</WaNoInputFile>
</WaNoInputFiles>
<WaNoOutputFiles>
<WaNoOutputFile>OUTCAR</WaNoOutputFile>
<WaNoOutputFile>CONTCAR</WaNoOutputFile>
<WaNoOutputFile>CHGCAR</WaNoOutputFile>
<WaNoOutputFile>POTCAR</WaNoOutputFile>
<WaNoOutputFile>vasp_results.yml</WaNoOutputFile>
</WaNoOutputFiles>
</WaNoTemplate>