[Pw_forum] erro wrong attomic cordinates for 5-0 nanotub

[Hande Ustunel]

Dear Meisam, 

Believe me there is overlap in the file in the input you have provided.

Please try these atomic coordinates :

 C   1.958200000  0.000000000 -1.420000000
 C   0.605100000  1.862300000 -1.420000000
 C  -1.584200000  1.151000000 -1.420000000
 C  -1.584200000 -1.151000000 -1.420000000
 C   0.605100000 -1.862300000 -1.420000000
 C   1.584200000  1.151000000 -0.710000000
 C  -0.605100000  1.862300000 -0.710000000
 C  -1.958200000  0.000000000 -0.710000000
 C  -0.605100000 -1.862300000 -0.710000000
 C   1.584200000 -1.151000000 -0.710000000
 C   1.584200000  1.151000000  0.710000000
 C  -0.605100000  1.862300000  0.710000000
 C  -1.958200000  0.000000000  0.710000000
 C  -0.605100000 -1.862300000  0.710000000
 C   1.584200000 -1.151000000  0.710000000
 C   1.958200000  0.000000000  1.420000000
 C   0.605100000  1.862300000  1.420000000
 C  -1.584200000  1.151000000  1.420000000
 C  -1.584200000 -1.151000000  1.420000000
 C   0.605100000 -1.862300000  1.420000000

changing of course nat to 20. I've tried your input with this change and it
works just fine. There are of course other issues such as the possible
inadequacy of the ecut for your norm-conserving pseudo and your choice of
angstrom to specify the coordinates as pointed out by other people.

Best,
Hande

On Mon, 10 Dec 2007, Paolo Giannozzi wrote:

> 
> On Dec 10, 2007, at 12:00 , meisam aghtar wrote:
> 
> > the pw run for celldm(1)=17 is done of course with this message:
> > davidson diagnolization with overlap in the output.
> > but for the upper celldms the run stops.
> > there is no overlap in xcrysden visualization.
> 
> the "overlap" in davidson diagonalization has nothing to do with
> "overlapping" atomic coordinates. If the code says "wrong
> atomic coordinates", your atomic coordinates are wrong,
> i.e., too close.
> 
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
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-- 
Hande Ustunel
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
http://www.physics.metu.edu.tr/~hande