Dear P. Giannozzi, Finally I could have a properly relaxation of Guanine. The problem were the PPs. I changed the previous to pbe-van_ak.UPF type and it works.
Thank you, Wudmir On 26 June 2014 21:48, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote: > On Thu, 2014-06-26 at 17:43 +0100, Wudmir Rojas wrote: > > > ecutwfc = 25.0, > > too small for those pseudopotentials, try no less than 50 > > > ecutrho = 200.0, > > for norm-conserving PP, ecutrho=4*ecutwfc (default if not specified) > > > celldm(1) = 18.897259886 > > > CELL_PARAMETERS (alat) > > 8.000 0.000 0.00 > > 0.000 8.000 0.00 > > 0.000 0.000 8.00 > > Most creative way to specify a cubic box of 80 A side ever. > 8 A is sufficient for most purposes and runs on a laptop > > P. > > > > > > ATOMIC_POSITIONS (angstrom) > > > > N 0 0 0 > > > > C 0 0 1.440908 > > > > C 1.357081 0 1.91969 > > > > C 2.396462 0 0.987468 > > > > N 2.338369 0 -0.36805 > > > > C 1.102405 0 -0.817435 > > > > N 0.886377 0 -2.16208 > > > > N 1.849196 0 3.211795 > > > > C 3.148326 0 3.067635 > > > > N 3.542068 0 1.739303 > > > > H -0.032303 0 -2.567841 > > > > H 1.694052 0 -2.761628 > > > > H -0.932932 0 -0.393625 > > > > O -1.065793 0 2.031419 > > > > H 3.871687 0 3.871397 > > > > H 4.482237 0 1.373635 > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140627/a8731ce6/attachment.html
