Dear All
I have a doubt that during calculation of DOS and PDOS of any system do we
have to specify the Emax and Emin.
Like in VASAP we don't have to specify the range of Emax and Emin.
If it is required how to fix it?
What are points we have to consider?
Second thing The band structure calculati
Dear Experts,
I have calculated the pdos of MoS2 sheet... Where, I have observed two s
orbitals and two p orbital pdos files for Mo. The no. of pdos files for d
orbital is only one, though.
The electron configuration of Mo is [Kr] 5s1 4d5. Then, How am I getting
two s and two p pdos files ???
The
Hi,
I found that if I comment the line
!vdw_corr = Grimme-D2, ! DFT-D2 dispersion correction
it works!
There may be some issues between DFT-D2 and environ-0.2
Best regards,
Dr. Huu Chuong Nguyën (Bob)
Postdoc Researcher - Group of Prof. Núria López
Institute of Chemic
On 08/02/18 12:39, Madhurya Chandel wrote:
> I have a doubt that during calculation of DOS and PDOS of any system do
> we have to specify the Emax and Emin.
> Like in VASAP we don't have to specify the range of Emax and Emin.
> If it is required how to fix it?
> What are points we have to consider
Dear prof. Paolo Giannozzi
Thank you for quick response. Please, clarify me: I set variable
"use_all_frac=.true." and option "verbosity='high'" and get output showed
below. Hoverwer, I am still unable to find the right values of frac. trans
(n=1?) I have to calculate phonons,
so i need to set righ
Dear B. S. Bushan,
the pDOS is created via projection of the eigenfunctions on the atomic
orbitals given
in the pseudopotential as those states are included in the
calculation. You're using
pseudos with semicore states. Thus, for, e.g., Mo there are the 4s 4p
4d 5s 5p states.
If you look at
There are no symmetries with fractional translations. Problem solved.
Paolo
On Thu, Feb 8, 2018 at 5:30 PM, Arena Konta wrote:
> Dear prof. Paolo Giannozzi
>
> Thank you for quick response. Please, clarify me: I set variable
> "use_all_frac=.true." and option "verbosity='high'" and get output s
Dear Dr. Huu Chuong Nguyën (Bob),
Thank you very much for investigating the problem further and reporting the
bug. I will look at the problem and if the incompatibility is easy to fix, I
will let you know and will forward the patches as soon as possible. Thank you
again.
Best,
Oliviero Andreu
Dear folks,
I've managed to compile the gpu-enabled version of PWSCF from the
sources provided by Filippo Spiga using Portland compilers and MKL
libraries. The node has CentOS 6.6 and 16 GB of RAM. I ran some
small tests and results were the same than those obtained with a
non-gpu version of q