[Pw_forum] internal error, cannot bracket Ef
mhegde at uwaterloo.ca
Wed Dec 18 17:13:20 CET 2013
Thank you I will have a look
On Wed, Dec 18, 2013 at 3:12 AM, Paolo Giannozzi
<paolo.giannozzi at uniud.it>wrote:
> On Tue, 2013-12-17 at 14:49 -0500, Manu Hegde wrote:
> > Please help me solving this issue. Here is both of my input and output
> > files. Please have a look!
> please have a look: which angle has -0.99 as cosine?
> > cosAC = -0.99
> please have a look: if you put 30 atoms into a box 205 a.u.^3,
> what is the average volume per atom? (hint: 1 A^3)
> > unit-cell volume = 205.5299 (a.u.)^3
> > number of atoms/cell = 30
> please have a look at the energy: does it look reasonable to you?
> > total energy = 31516.38208631 Ry
> please HAVE A LOOK AT THE INPUT DOCUMENTATION
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> Pw_forum mailing list
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