Re: [Pw_forum] Role of awin for macroscopic average calculation

2017-09-16 Thread Paolo Giannozzi
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, > >

[Pw_forum] Role of awin for macroscopic average calculation

2017-09-16 Thread shashi bhusan mishra
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

Re: [Pw_forum] Tetrahedron and alpha2f.x problem

2017-09-16 Thread Hüseyin Yasin Uzunok
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, >

Re: [Pw_forum] Tetrahedron and alpha2f.x problem

2017-09-16 Thread 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, Mitsuaki Kawamura From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Huseyin Yasin Uzunok Sent: Saturday, September

Re: [Pw_forum] Tetrahedron and alpha2f.x problem

2017-09-16 Thread Hüseyin Yasin Uzunok
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

Re: [Pw_forum] Convergence with and without U parameter

2017-09-16 Thread Lorenzo Paulatto
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*),

[Pw_forum] ph.x nimage parallelization gives several blank output files

2017-09-16 Thread balabi
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

[Pw_forum] why k point parallelization -npool is so slow?

2017-09-16 Thread balabi
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 : 

Re: [Pw_forum] ibrav=2 and space_group=202: input coordinate misunderstood

2017-09-16 Thread Tone Kokalj
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