[CPMD-list] space group of CPMD

[Axel Kohlmeyer]

On Tue, 4 May 2004, Brian Jerry wrote:

JB> hi, CPMD guys
JB> 
JB> In the input file, we only need to give SYMMETRY (1 of 14 Bravais lattice 
JB> types) and POINT GROUP (1 of 32 point groups, or AUTO). We know there are 
JB> 230 space groups out there. I'm wondering how this program figures out the 
JB> space group of the crystall I'm dealing with.


hi jerry,

the authoritative answer can be found in the source code. 
e.g. try the files chksym.F and k290_2.F

   axel kohlmeyer.


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-- 


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Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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