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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- 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
