On Tue, May 1, 2012 at 10:53 PM, matt reish wrote:
> Hi PW list,
>
> I am working with Quantum Espresso (v4.3.2.1) in the hopes of attaining
> Raman phonon frequencies of a benzoic acid crystal. I attained the optimized
> output geometry from a CASTEP calculation in the supplemental material of a
Dear all
Which Bravais-lattice better for absorption hydrogen on BNNT
"Hexagonal and Trigonal P" or "Tetragonal P (st)" ?
thanks a lot
Bani Adam
Faculty of Science
Egypt
If the cell is large enough that the nanotube can be considered isolated
then the result should not depend on the chosen Bravais lattice.
An hexagonal BL may optimize better the minimum distance between images.
stefano
On 05/01/2012 06:35 PM, bf azi wrote:
> Dear all
>
> Which Bravais-lattice
Respected PW_forum members,
I am unable to install QUANTUM ESPRESSO-4.3 in
our cluster(parallel) system. Since
configuration file runs correctly; it
recognise needed LIBRARY also, but when I put
command 'make all' in terminal, I am getting
following error:-
configure
how to convert abinit PP to UPF format. I tried fhi2upf.x utilitie for
U but it doesn't work. I simply use fhi2upf.x out.UPF.
I got lot of error massage like
Input file > uranium, fhi98PP : Trouiller-Martins-type, GGA
Perdew/Burke/Ernzerhof (1996), l= 1 local: file not found
Input file > 92.000
On May 1, 2012, at 9:43 , mayank gupta wrote:
> I simply use fhi2upf.x out.UPF
you should simply use fhi2upf.x
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
On Tue, May 1, 2012 at 7:00 AM, wrote:
> Respected PW_forum members,
> ? ? ? ? ? ? ? ? ? ? ? ? ? ?I am unable to install QUANTUM ESPRESSO-4.3 in
> our cluster(parallel) system. Since
> configuration file runs correctly; it
> recognise needed LIBRARY also, but when I put
> command 'make all' in te
