1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
|
#!/bin/sh
####################################################################
# Copyright Eyvaz Isaev
#
#
# Department of Physics, Chemistry, and Biophysics (IFM),
# Linkoping University, Sweden
#
# Theoretical Physics Department,
# Moscow State Institute of Steel and Alloys, Russia
# (Technological University)
#
# isaev@ifm.liu.se, eyvaz_isaev@yahoo.com
#
# set environment variables
#
. ../environment_variables
#
# As input parameters you have to specify (there are no default parameters):
#
# Mandatory parameters:
#
# Atoms - specify atoms involved in your calculations, you can specify Fe1, Fe1, Cr1,Cr2, etc.
# N.B.! in the same order as you did it in your self-consistent input file.
# delta_e - frequency step (in cm{-1})
#
# "Temperature" file which contains
# T_start, T_end, T_delta
# initial T, final T, and delta T for calculation of the phonon contribution (F_vib) to
# the free energy, the heat capacity (C_v), phonon entropy (S_vib), and phonon internal
# energy (E_int)
#
# T_list - list of temperatures for which the Debye temperature has to be calculated.
# For lower T (do not specify T<10K !!!) calculations require more computer time,
# starting from 10K is much faster
#
# Optional parameters:
# Sysname - specify your system name you have considered,
# required to see your system name in output files
# SysInfo - Any information on your system (volume, pressure, etc.) will be reflected in the head part
# of output file
#
# Input parameters for Quasiharonic calculations (fqha.in)
# PHDOS.out - Total phonon DOS, you might specify any partial phonon DOS name but only
# total phonon DOS is used for this purpose
# Sysname.QHA.out - Name of output file for QHA calculations
# T_start, T_end, T_step - starting T, the highest T used in QHA calculations, and T step
#
#
# To start Phonon DOS calculatons you have to edit matdin.init file (See below) to specify
# force constants matrix, and atomic masses
# You need also "ttrinp" file to show Brillouin Zone:
# See ttrinp file for explanation how you can manage it
# There are some ttrinp files for a number of popular (FCC, BCC, Simple Cubic, and HCP) latticies
# For these crystal structures you need no additional information and ttrinp file added
# automatically.
##############################################################################
|
