mirror of https://gitlab.com/QEF/q-e.git
26 lines
741 B
Plaintext
26 lines
741 B
Plaintext
---$$$$$ HGH/NLCC to UPF Conversion $$$$$---
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This program is for conversion of HGH/NLCC pseudopotential to
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UPF format to be used in Quantum Espresso
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Since the psp file of the elements do not have the rhoatom values
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you have to provide the values as a separate file from which it is
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interpolated.Hence,at present the value is provided from the already
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existing files in the QE website.
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How to use it:-
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1) Compile hgh2qe.f90 and lininterpol.f90 together
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> gfortran hgh2qe.f90 lininterpol.f90
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2) Copy the psppar file psppar.<element> to psppar
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> cp pspp.file psppar
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3) Copy the rhoatom (4 columns) from the website to rhoatom.dat
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> cp rhoatom_file rhoatom.dat
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4) Execute the executible
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> ./a.out | tee OUT_FILE
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Santanu and Stefan
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