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
| 
| 
| *

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