ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

More documents

Recommendations

Info

ASE Manual, Release 3.6.1.2828 • ASE version 3.2 released (4 September 2009). • ASE has reached revision 1000 (16 July 2009). • ASE version 3.1.0 released (27 March 2009). • Improved vibrations module: More accurate and possibility to calculate infrared intensities (13 March 2009). • ASE version 3.0.0 released (13 November 2008). • Asap version 3.0.2 released (15 October 2008). • An experimental abinit interface released (9 June 2008). • Thursday April 24 will be ASE documentation-day. Ten people from CAMd/Cinf will do a “doc-sprint” from 9 to 16. (17 Apr 2008) • The new ASE-3.0 Sphinx page is now up and running! (2 Apr 2008) • A beta version of the new ASE-3.0 will be used for the electronic structure course at CAMd. (10 Jan 2008) 4 Chapter 1. Atomic Simulation Environment
CHAPTER TWO OVERVIEW ASE is an Atomistic Simulation Environment written in the Python programming language with the aim of setting up, stearing, and analyzing atomistic simulations. The ASE has been constructed with a number of “design goals” that make it: • Easy to use: Setting up an atomistic total energy calculation or molecular dynamics simulation with ASE is simple and straightforward. ASE can be used via a graphical user interface, Command line tools and the Python language. Python scripts are easy to follow (see What is Python? for a short introduction). It is simple for new users to get access to all of the functionality of ASE. • Flexible: Since ASE is based on the Python scripting language it is possible to perform very complicated simulation tasks without any code modifications. For example, a sequence of calculations may be performed with the use of simple “for-loop” constructions. There exist ASE modules for performing many standard simulation tasks. • Customizable: The Python code in ASE is structured in modules intended for different purposes. There are calculators for calculating energies, forces and stresses, md and optimize modules for controlling the motion of atoms, constraint objects and filters for performing nudged-elastic-band calculations etc. The modularity of the object-oriented code make it simple to contribute new functionality to ASE. • Pythonic: It fits nicely into the rest of the Python world with use of the popular NumPy package for numerical work (see Numeric arrays in Python for a short introduction). The use of the Python language allows ASE to be used both interactively as well as in scripts. • Open to participation: The CAMPOS Atomic Simulation Environment is released under the GNU Lesser General Public License version 2.1 or any later version. See the files COPYING and COPYING.LESSER which accompany the downloaded files, or see the license at GNU’s web server at http://www.gnu.org/licenses/. Everybody is invited to participate in using and developing the code. 5
Page 1: ASE Manual Release 3.6.1.2828 CAMd
Page 4 and 5: 7.18 Phonon calculations . . . . .
Page 6 and 7: ASE Manual, Release 3.6.1.2828 2 CO
Page 10 and 11: ASE Manual, Release 3.6.1.2828 6 Ch
Page 12 and 13: ASE Manual, Release 3.6.1.2828 8 Ch
Page 14 and 15: ASE Manual, Release 3.6.1.2828 10 C
Page 16 and 17: ASE Manual, Release 3.6.1.2828 Note
Page 18 and 19: ASE Manual, Release 3.6.1.2828 5.5
Page 20 and 21: ASE Manual, Release 3.6.1.2828 impo
Page 22 and 23: ASE Manual, Release 3.6.1.2828 or:
Page 24 and 25: ASE Manual, Release 3.6.1.2828 h =
Page 26 and 27: ASE Manual, Release 3.6.1.2828 [ 0.
Page 28 and 29: ASE Manual, Release 3.6.1.2828 cell
Page 30 and 31: ASE Manual, Release 3.6.1.2828 CoSb
Page 32 and 33: ASE Manual, Release 3.6.1.2828 The
Page 34 and 35: ASE Manual, Release 3.6.1.2828 and
Page 36 and 37: ASE Manual, Release 3.6.1.2828 z =
Page 38 and 39: ASE Manual, Release 3.6.1.2828 #fro
Page 40 and 41: ASE Manual, Release 3.6.1.2828 Note
Page 42 and 43: ASE Manual, Release 3.6.1.2828 See
Page 44 and 45: ASE Manual, Release 3.6.1.2828 # No
Page 46 and 47: ASE Manual, Release 3.6.1.2828 prin
Page 48 and 49: ASE Manual, Release 3.6.1.2828 kpts
Page 50 and 51: ASE Manual, Release 3.6.1.2828 >>>
Page 52 and 53: ASE Manual, Release 3.6.1.2828 calc
Page 54 and 55: ASE Manual, Release 3.6.1.2828 prin
Page 56 and 57: ASE Manual, Release 3.6.1.2828 52 C
Page 58 and 59:
ASE Manual, Release 3.6.1.2828 Here
Page 60 and 61:
ASE Manual, Release 3.6.1.2828 The
Page 62 and 63:
ASE Manual, Release 3.6.1.2828 •
Page 64 and 65:
ASE Manual, Release 3.6.1.2828 get_
Page 66 and 67:
Page 68 and 69:
ASE Manual, Release 3.6.1.2828 Exam
Page 70 and 71:
ASE Manual, Release 3.6.1.2828 >>>
Page 72 and 73:
ASE Manual, Release 3.6.1.2828 form
Page 74 and 75:
ASE Manual, Release 3.6.1.2828 For
Page 76 and 77:
ASE Manual, Release 3.6.1.2828 An o
Page 78 and 79:
ASE Manual, Release 3.6.1.2828 Writ
Page 80 and 81:
ASE Manual, Release 3.6.1.2828 Rota
Page 82 and 83:
ASE Manual, Release 3.6.1.2828 Cons
Page 84 and 85:
ASE Manual, Release 3.6.1.2828 7.8.
Page 86 and 87:
ASE Manual, Release 3.6.1.2828 $ as
Page 88 and 89:
Page 90 and 91:
ASE Manual, Release 3.6.1.2828 7.9.
Page 92 and 93:
ASE Manual, Release 3.6.1.2828 fcc1
Page 94 and 95:
ASE Manual, Release 3.6.1.2828 onto
Page 96 and 97:
ASE Manual, Release 3.6.1.2828 As t
Page 98 and 99:
ASE Manual, Release 3.6.1.2828 from
Page 100 and 101:
ASE Manual, Release 3.6.1.2828 Defi
Page 102 and 103:
ASE Manual, Release 3.6.1.2828 7.10
Page 104 and 105:
ASE Manual, Release 3.6.1.2828 MDMi
Page 106 and 107:
ASE Manual, Release 3.6.1.2828 This
Page 108 and 109:
Page 110 and 111:
ASE Manual, Release 3.6.1.2828 log
Page 112 and 113:
ASE Manual, Release 3.6.1.2828 The
Page 114 and 115:
Page 116 and 117:
Page 118 and 119:
Page 120 and 121:
ASE Manual, Release 3.6.1.2828 # De
Page 122 and 123:
ASE Manual, Release 3.6.1.2828 Para
Page 124 and 125:
ASE Manual, Release 3.6.1.2828 Turb
Page 126 and 127:
ASE Manual, Release 3.6.1.2828 NEW
Page 128 and 129:
ASE Manual, Release 3.6.1.2828 Note
Page 130 and 131:
ASE Manual, Release 3.6.1.2828 Any
Page 132 and 133:
ASE Manual, Release 3.6.1.2828 Warn
Page 134 and 135:
ASE Manual, Release 3.6.1.2828 keyw
Page 136 and 137:
ASE Manual, Release 3.6.1.2828 Argu
Page 138 and 139:
ASE Manual, Release 3.6.1.2828 # Se
Page 140 and 141:
ASE Manual, Release 3.6.1.2828 infi
Page 142 and 143:
Page 144 and 145:
Page 146 and 147:
Page 148 and 149:
ASE Manual, Release 3.6.1.2828 NEB.
Page 150 and 151:
Page 152 and 153:
ASE Manual, Release 3.6.1.2828 # Ph
Page 154 and 155:
Page 156 and 157:
ASE Manual, Release 3.6.1.2828 thir
Page 158 and 159:
ASE Manual, Release 3.6.1.2828 A di
Page 160 and 161:
ASE Manual, Release 3.6.1.2828 In B
Page 162 and 163:
Page 164 and 165:
ASE Manual, Release 3.6.1.2828 _ ik
Page 166 and 167:
ASE Manual, Release 3.6.1.2828 Calc
Page 168 and 169:
Page 170 and 171:
ASE Manual, Release 3.6.1.2828 Ther
Page 172 and 173:
Page 174 and 175:
ASE Manual, Release 3.6.1.2828 pre_
Page 176 and 177:
ASE Manual, Release 3.6.1.2828 sour
Page 178 and 179:
Page 180 and 181:
ASE Manual, Release 3.6.1.2828 wher
Page 182 and 183:
ASE Manual, Release 3.6.1.2828 178
Page 184 and 185:
ASE Manual, Release 3.6.1.2828 @Art
Page 186 and 187:
Page 188 and 189:
Page 190 and 191:
ASE Manual, Release 3.6.1.2828 Vers
Page 192 and 193:
ASE Manual, Release 3.6.1.2828 Form
Page 194 and 195:
ASE Manual, Release 3.6.1.2828 •
Page 196 and 197:
ASE Manual, Release 3.6.1.2828 :tra
Page 198 and 199:
ASE Manual, Release 3.6.1.2828 opt=
Page 200 and 201:
Page 202 and 203:
Page 204 and 205:
Page 206 and 207:
Page 208 and 209:
Page 210 and 211:
ASE Manual, Release 3.6.1.2828 util
Page 212 and 213:
ASE Manual, Release 3.6.1.2828 dft.
Page 214 and 215:
ASE Manual, Release 3.6.1.2828 L LA
Page 216:
ASE Manual, Release 3.6.1.2828 vtkA
show all

ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

Create successful ePaper yourself

Delete template?

Save as template?