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
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
|
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2 Final//EN">
<!--Converted with LaTeX2HTML 2019.2 (Released June 5, 2019) -->
<HTML lang="EN">
<HEAD>
<TITLE>4 Using CP</TITLE>
<META NAME="description" CONTENT="4 Using CP">
<META NAME="keywords" CONTENT="user_guide">
<META NAME="resource-type" CONTENT="document">
<META NAME="distribution" CONTENT="global">
<META HTTP-EQUIV="Content-Type" CONTENT="text/html; charset=utf-8">
<META NAME="viewport" CONTENT="width=device-width, initial-scale=1.0">
<META NAME="Generator" CONTENT="LaTeX2HTML v2019.2">
<LINK REL="STYLESHEET" HREF="user_guide.css">
<LINK REL="next" HREF="node12.html">
<LINK REL="previous" HREF="node4.html">
<LINK REL="next" HREF="node8.html">
</HEAD>
<BODY >
<!--Navigation Panel-->
<A
HREF="node8.html">
<IMG WIDTH="37" HEIGHT="24" ALT="next" SRC="next.png"></A>
<A
HREF="user_guide.html">
<IMG WIDTH="26" HEIGHT="24" ALT="up" SRC="up.png"></A>
<A
HREF="node6.html">
<IMG WIDTH="63" HEIGHT="24" ALT="previous" SRC="prev.png"></A>
<A ID="tex2html52"
HREF="node1.html">
<IMG WIDTH="65" HEIGHT="24" ALT="contents" SRC="contents.png"></A>
<BR>
<B> Next:</B> <A
HREF="node8.html">4.1 Reaching the electronic</A>
<B> Up:</B> <A
HREF="user_guide.html">User's Guide for The</A>
<B> Previous:</B> <A
HREF="node6.html">3.2 Format of arrays</A>
<B> <A ID="tex2html53"
HREF="node1.html">Contents</A></B>
<BR>
<BR>
<!--End of Navigation Panel-->
<H1><A ID="SECTION00050000000000000000">
4 Using <TT>CP</TT></A>
</H1>
<P>
It is important to understand that a CP simulation is a sequence of different
runs, some of them used to "prepare" the initial state of the system, and
other performed to collect statistics, or to modify the state of the system
itself, i.e. modify the temperature or the pressure.
<P>
To prepare and run a CP simulation you should first of all
define the system:
<BLOCKQUOTE>
atomic positions
<BR>
system cell
<BR>
pseudopotentials
<BR>
cut-offs
<BR>
number of electrons and bands (optional)
<BR>
FFT grids (optional)
</BLOCKQUOTE>
An example of input file (Benzene Molecule):
<PRE>
&control
title = 'Benzene Molecule',
calculation = 'cp',
restart_mode = 'from_scratch',
ndr = 51,
ndw = 51,
nstep = 100,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-4,
prefix = 'c6h6',
pseudo_dir='/scratch/benzene/',
outdir='/scratch/benzene/Out/'
/
&system
ibrav = 14,
celldm(1) = 16.0,
celldm(2) = 1.0,
celldm(3) = 0.5,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 12,
ntyp = 2,
nbnd = 15,
ecutwfc = 40.0,
nr1b= 10, nr2b = 10, nr3b = 10,
input_dft = 'BLYP'
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
electron_dynamics = 'sd'
/
&ions
ion_dynamics = 'none'
/
&cell
cell_dynamics = 'none',
press = 0.0d0,
/
ATOMIC_SPECIES
C 12.0d0 c_blyp_gia.pp
H 1.00d0 h.ps
ATOMIC_POSITIONS (bohr)
C 2.6 0.0 0.0
C 1.3 -1.3 0.0
C -1.3 -1.3 0.0
C -2.6 0.0 0.0
C -1.3 1.3 0.0
C 1.3 1.3 0.0
H 4.4 0.0 0.0
H 2.2 -2.2 0.0
H -2.2 -2.2 0.0
H -4.4 0.0 0.0
H -2.2 2.2 0.0
H 2.2 2.2 0.0
</PRE>
You can find the description of the input variables in file
<TT>Doc/INPUT_CP.*</TT>.
<P>
<BR><HR>
<!--Table of Child-Links-->
<A ID="CHILD_LINKS"><STRONG>Subsections</STRONG></A>
<UL>
<LI><A ID="tex2html54"
HREF="node8.html">4.1 Reaching the electronic ground state</A>
<LI><A ID="tex2html55"
HREF="node9.html">4.2 Relax the system</A>
<LI><A ID="tex2html56"
HREF="node10.html">4.3 CP dynamics</A>
<UL>
<LI><A ID="tex2html57"
HREF="node10.html#SECTION00053010000000000000">4.3.0.1 Varying the temperature </A>
<LI><A ID="tex2html58"
HREF="node10.html#SECTION00053020000000000000">4.3.0.2 Nośe thermostat for electrons </A>
</UL>
<BR>
<LI><A ID="tex2html59"
HREF="node11.html">4.4 Advanced usage</A>
<UL>
<LI><A ID="tex2html60"
HREF="node11.html#SECTION00054100000000000000">4.4.1 Self-interaction Correction </A>
<LI><A ID="tex2html61"
HREF="node11.html#SECTION00054200000000000000">4.4.2 ensemble-DFT </A>
<LI><A ID="tex2html62"
HREF="node11.html#SECTION00054300000000000000">4.4.3 Free-energy surface calculations</A>
<LI><A ID="tex2html63"
HREF="node11.html#SECTION00054400000000000000">4.4.4 Treatment of USPPs</A>
<LI><A ID="tex2html64"
HREF="node11.html#SECTION00054500000000000000">4.4.5 Hybrid functional calculations using maximally localized Wannier functions</A>
</UL></UL>
<!--End of Table of Child-Links-->
<BR><HR>
</BODY>
</HTML>
|
