On Thu, 13 Jul 2006, lan haiping wrote: | Hi, All! | | I have a confusion with siesta's output . | I have set the AtomicCoordinatesFormat to* Ang*, | But i found the atomic coordinates in output with the same values in *Bohr . | * | ** | Part of output is below, would you please help me ?
Yes. You misprinted the label AtomicCoordinatesFormat for AtomiCoordinatesFormat Ang so your "Ang" entry was ignored, and Bohr taken by default. Best regards, Andrei Postnikov +-- Dr. Andrei Postnikov ---- Tel. +33-387315873 ----- mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Physique Electronique et Chimie, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] ------------ http://www.home.uni-osnabrueck.de/apostnik/ --+ | regards, | | Hai-Ping | | *Input :* | ** | *AtomiCoordinatesFormat Ang | %block AtomicCoordinatesAndAtomicSpecies | 0.0000000 0.0000000 0.0000000 1 | 1.8880000 1.8880000 4.7430000 1 | 0.0000000 1.8880000 2.3720000 1 | 1.8880000 0.0000000 7.1150000 1 | 0.0000000 0.0000000 1.9730000 2 | 1.8880000 1.8880000 6.7160000 2 | 0.0000000 1.8880000 4.3450000 2 | 1.8880000 0.0000000 9.0880000 2 | 1.8880000 0.0000000 5.1410000 2 | 0.0000000 1.8880000 0.3980000 2 | 1.8880000 1.8880000 2.7700000 2 | 0.0000000 0.0000000 7.5130000 2 | %endblock AtomicCoordinatesAndAtomicSpecies | * | *Output :* | ** | *siesta: Atomic coordinates (Bohr) and species | siesta: 0.00000 0.00000 0.00000 1 1 | siesta: 1.88800 1.88800 4.74300 1 2 | siesta: 0.00000 1.88800 2.37200 1 3 | siesta: 1.88800 0.00000 7.11500 1 4 | siesta: 0.00000 0.00000 1.97300 2 5 | siesta: 1.88800 1.88800 6.71600 2 6 | siesta: 0.00000 1.88800 4.34500 2 7 | siesta: 1.88800 0.00000 9.08800 2 8 | siesta: 1.88800 0.00000 5.14100 2 9 | siesta: 0.00000 1.88800 0.39800 2 10 | siesta: 1.88800 1.88800 2.77000 2 11 | siesta: 0.00000 0.00000 7.51300 2 12 | | initatomlists: Number of atoms, orbitals, and projectors: 12 180 208 | | | *
