Thank you I will have a look Manu
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 > 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/20131218/1074d7e0/attachment.html
