[QE-users] Question for produced number of k-points

Dear community, I have got a question of the produced k-point numbers in the QE program. When I use kpoints.x, I have obtain below results; *** * * * Welcome to the special

Re: [QE-users] Spin-polarized scf calculation without spin-orbit contribution

Dear Hüsnü, If you add "noncolin" and "lspinorb" values as true, you have to use relativistic pseodopotentials and include spin orbit intetaction. I advice you to remove these two ( noncolin and lspinorb) and resubmit again. 27 Ağu 2018 Pzt 15:23 tarihinde Hüsnü Kara şunu yazdı: > Dear All, >

Re: [Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling

e > and tell me where am I wrong? > > thanks in advance, > > On Tue, Dec 26, 2017 at 1:36 PM, Hüseyin Yasin Uzunok < > hyuzu...@sakarya.edu.tr> wrote: > >> That probably means you have negative values in your elph.in.1 file. Just >> open it and change the values t

Re: [Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling

That probably means you have negative values in your elph.in.1 file. Just open it and change the values to zero and rerun the lambda.x again. 25 Ara 2017 22:14 tarihinde "pachineela rambabu" yazdı: > Hi, thanQ for your reply. I am getting phonon dispersion now. But getting >

Re: [Pw_forum] Tetrahedron and alpha2f.x problem

$HOME/qe-6.1/bin/ph.x $PARA_POSTFIX < elph.in > elph.out 2>&1 *********** thanks in advance. 2017-09-16 17:18 GMT+03:00 Hüseyin Yasin Uzunok <hyuzu...@s

Re: [Pw_forum] Tetrahedron and alpha2f.x problem

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

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

[Pw_forum] Tetrahedron and alpha2f.x problem

Dear QE community, I have tried to run tetra_example in the qe-6.1/Examples/PHonon directory for Aluminum. At first in the phonon calculation, it gave an error. So I recompiled it as suggested in this link; http://qe-forge.org/pipermail/pw_forum/2017-April/112600.html With this, I can able to

Re: [Pw_forum] Phonon Restarting From Killed Job

Did you try to write "recover = .true.," under the "" and restart the calculation again? Normally in my calculations, it was resume the point that it has broken. 2016-11-19 13:16 GMT+03:00 MICHALCHUK Adam : > Dear Paolo, > > > Thanks for this - at least it is my

Re: [Pw_forum] can not install parallel run of QE

Dear Tao, Make sure that you have some parallel libraries like openmpi or mpich with their development libraries like mpicc, mpif90. if you don't have them, QE won't recognise system as a parallel one. 2016-09-13 0:20 GMT+03:00 Yu, Tao : > What of parallel environment is

Re: [Pw_forum] Resuming Electron-phonon calculations after calculation's unintentional end

Thank you very much.. ıt was quite helpful. 2016-05-01 0:44 GMT+03:00 Sridhar Sadasivam <sridh...@gmail.com>: > You can set recover = .true. to restart the calculation. > > Sridhar > Purdue University > > On Sat, Apr 30, 2016 at 4:57 AM, Hüseyin Yasin Uzunok < >

[Pw_forum] Resuming Electron-phonon calculations after calculation's unintentional end

Dear All, While I was calculating dynamical matrices an accident has occured and i ended unintentionally at the 25th mode. So I need to resume the calculation where it ended before, but i couldn't find it how. Could you help me to resume the calculation? My input file is mentioned below. Yours.

Re: [Pw_forum] So many atomic wfc

c wavefunctions > > Paolo > > On Tue, Feb 2, 2016 at 9:40 PM, Paolo Giannozzi <p.gianno...@gmail.com> > wrote: > >> On Tue, Feb 2, 2016 at 1:11 PM, Hüseyin Yasin Uzunok < >> hyuzu...@sakarya.edu.tr> wrote: >> >>> from partialdos_nc : err

[Pw_forum] So many atomic wfc

Dear QE developers, While i tried to calculate partial dos with spin-orbit interaction i had received an error message as follows; %% task # 0 from partialdos_nc : error #31 file extension