[Pw_forum] internal error, cannot bracket Ef
mhegde at uwaterloo.ca
Thu Dec 19 01:06:25 CET 2013
In the PW input, while defining the unit cell parameters, I have few
questions. In my case Beta phase Ga2O3 has monoclinic crystal structure
with Ga is in two different positions (octahedra and tetrahedra) and oxygen
(tetrahedra and tri coordinated) is in three different asymmetric
position, with unit cell contains four formula units, with 8 Ga and 12 O
atoms. In the atomic coordinates do I need to insert the coordinates of
those 20 atoms?. My knowledge in crystallography is pretty bad!. Hope
someone will help to get there!.
On Wed, Dec 18, 2013 at 11:13 AM, Manu Hegde <mhegde at uwaterloo.ca> wrote:
> 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
>> Pw_forum at pwscf.org
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