mirror of https://github.com/abinit/abinit.git
71 lines
1.7 KiB
TeX
71 lines
1.7 KiB
TeX
%\documentclass[superscriptaddress]{revtex4-1}
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\documentclass{article}
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\begin{document}
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%
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\title{Conductivity calculations using the PAW formalism }
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\author{S. Mazevet, V. Recoules, M. Torrent, et F. Jollet,
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{\it D\'epartement de Physique Th\'eorique et Appliqu\'ee,
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CEA/DAM \^Ile-de-France,
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BP12, 91680 Bruy\`eres-le-Ch\^atel Cedex, France}}
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\date{\today}
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\vspace{0.5cm}
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To perform a conductivity calculation within the PAW formalism you need to first use
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a PAW potential and run a ground state calculation with the \textit{prtnabla} variable
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set to 1 and \textit{prtwfk=1}.
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This calculates the necessary matrix elements and creates a file named filename \_OPT.
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The postprocessor \textit{conducti} read the file filename \_OPT and calculate
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the electrical and thermal conductivity.
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\textit{conducti < filename.files}
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where \textit{filename.files} contains the input and output filenames.
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\vspace{0.25cm}
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\textit{filename.in} contains the following variables in the PAW case:
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2 ! 2 for PAW calculations
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filename ! generic name of the ground state data files obtained with prtwfk=1
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0.073119 0.0000001 5.00 1000 !gaussian width, omega\_min, omega\_max, nbr pts
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\vspace{0.5cm}
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Warning the conducti input file is for the moment different when used in the
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PAW and NCPP modes. With NCPP, the input file is (see \textit{/doc/users/conducti\_manuel.tex})
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1 ! 1 for norm-conserving calculations
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t78o\_DS3\_1WF4 ! 1st DDK file
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t78o\_DS4\_1WF5 ! 2nd DDK file
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t78o\_DS5\_1WF6 ! 3rd DDK file
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t78o\_DS2\_WFK ! ground state data file obtained with prtwfk=1
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9.50049E-04 ! temperature
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1.000 ! k point weigth
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0.00735 2.0 ! Gaussian and frequency width; omega-max
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\end{document}
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