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
