mirror of https://gitlab.com/QEF/q-e.git
59 lines
2.4 KiB
Bash
Executable File
59 lines
2.4 KiB
Bash
Executable File
#!/bin/sh
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####################################################################
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# Copyright Eyvaz Isaev
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#
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#
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# Department of Physics, Chemistry, and Biophysics (IFM),
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# Linkoping University, Sweden
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#
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# Theoretical Physics Department,
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# Moscow State Institute of Steel and Alloys, Russia
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# (Technological University)
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#
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# isaev@ifm.liu.se, eyvaz_isaev@yahoo.com
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#
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# set environment variables
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#
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. ../environment_variables
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#
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# As input parameters you have to specify (there are no default parameters):
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#
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# Mandatory parameters:
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#
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# Atoms - specify atoms involved in your calculations, you can specify Fe1, Fe1, Cr1,Cr2, etc.
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# N.B.! in the same order as you did it in your self-consistent input file.
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# delta_e - frequency step (in cm{-1})
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#
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# "Temperature" file which contains
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# T_start, T_end, T_delta
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# initial T, final T, and delta T for calculation of the phonon contribution (F_vib) to
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# the free energy, the heat capacity (C_v), phonon entropy (S_vib), and phonon internal
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# energy (E_int)
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#
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# T_list - list of temperatures for which the Debye temperature has to be calculated.
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# For lower T (do not specify T<10K !!!) calculations require more computer time,
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# starting from 10K is much faster
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#
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# Optional parameters:
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# Sysname - specify your system name you have considered,
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# required to see your system name in output files
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# SysInfo - Any information on your system (volume, pressure, etc.) will be reflected in the head part
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# of output file
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#
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# Input parameters for Quasiharonic calculations (fqha.in)
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# PHDOS.out - Total phonon DOS, you might specify any partial phonon DOS name but only
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# total phonon DOS is used for this purpose
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# Sysname.QHA.out - Name of output file for QHA calculations
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# T_start, T_end, T_step - starting T, the highest T used in QHA calculations, and T step
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#
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#
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# To start Phonon DOS calculatons you have to edit matdin.init file (See below) to specify
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# force constants matrix, and atomic masses
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# You need also "ttrinp" file to show Brillouin Zone:
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# See ttrinp file for explanation how you can manage it
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# There are some ttrinp files for a number of popular (FCC, BCC, Simple Cubic, and HCP) latticies
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# For these crystal structures you need no additional information and ttrinp file added
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# automatically.
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##############################################################################
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