An improved documentation of average.x can be found in the header of the
development version of file PP/src/average.f90: https://github.com/QEF/q-e/
blob/master/PP/src/average.f90
Paolo
On Sat, Sep 16, 2017 at 9:11 PM, shashi bhusan mishra
wrote:
> Dear QE users,
>
>
Dear QE users,
I have a query regarding calculation of macroscopic and planar
average potential. While creating the input for average potential, what is
the role of the term *awin* ( the size of the window for macroscopic
averages). Can anyone give some more detail about the role of
Thank you very much for your help. Have a nice day.
2017-09-16 16:45 GMT+03:00 Mitsuaki Kawamura :
> Dera Dr. UZUNOK
>
> The reference output is also modified.
> https://github.com/QEF/q-e/tree/master/PHonon/examples/
> tetra_example/reference
>
> Best regards,
>
Dera Dr. UZUNOK
The reference output is also modified.
https://github.com/QEF/q-e/tree/master/PHonon/examples/tetra_example/reference
Best regards,
Mitsuaki Kawamura
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf
Of Huseyin Yasin Uzunok
Sent: Saturday, September
Thank you Dr. Mitsuaki Kawamura. New input was quite a help. But it does
not gave the same results in the references file. it it normal?
2017-09-16 8:13 GMT+03:00 Mitsuaki Kawamura :
> Dear Dr. UZUNOK
>
> Hello,
>
> I am sorry, the input-file format of alpha2f.x
On 16/09/17 06:53, Phanikumar Pentyala wrote:
Hi QE community,
I am working on improving properties of doped metal oxides. Currently
doing relaxation calculations for CeO2. I am facing a problem when
relaxation calculation with HUBBARD parameter for 'Ce' (took from
literature *U=5eV*),
Dear developers, I tried to calculate phonon dispersion using image parallelization. But I found the No 4,5,6 Dynamical matrix files are 0 size with no content at all. There is no such problem when using default parallelization. What is wrong? I have tried version 6.1 and dev
Dear developers, I am testing parallelization scaling for a single scf run. My server has 32 cores. I found that the scaling is not so good when mpinum is approaching 32.
Here is a graph show how total cpu time scales with mpi num :
On Fri, 2017-09-15 at 20:22 +, Musil Félix wrote:
> Dear Paolo,
>
> I am not sure to understand. The documentation on ibrav=2 shows the
> following cell convention:
> 2 cubic F (fcc)
> v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)
>
> which corresponds to a fcc