[Pw_forum] Cannot relax guanine molecule

[Wudmir Rojas]

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://lists.quantum-espresso.org/pipermail/users/attachments/20140627/a8731ce6/attachment.html>