[Pw_forum] pw.x Error in routine cdiaghg S matrix not positive definite

Hi, I was running an SCF calculation from QE on High Performance Cluster using 20 processors when it gave the following error:- no-G vectors found. I tried reducing the no of processors to 1 but then it gave the error:- Error in routine cdiaghg S matrix not positive definite. The input is :- &CONT

Re: [Pw_forum] degauss in input pw (Elham)

Dear Nicola Thanks a lot for your useful link. Best Regards ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Pw_forum Digest, Vol 95, Issue 7

Dear Rebaza Thanks so much I changed the smearing tag to "mv" or "mp" and didn't see changed result and so I use "smearing tag= fd" job not converged. yes my system is metal I increase degauss to 0.005 result not changed in addition (-TS) is increased. total magnetization=0 and absolute mag

Re: [Pw_forum] How to disable parallel configuration

Dear gather The problem is not about your parallel config This is because of your input file and I think the problem arises from tour &system card Best Regards Ashkan Shekaari Independent Condensed-Matter Researcher / Programmer Tehran, Iran Tell: +98 933 459 7122 ; +98 921 346 7384 Website: http:

Re: [Pw_forum] Error in running pw.x for band structure with free lattice reg.,

Dear muthu If you use ibrav=0 ,you should specify &cell_parameters in your input file scf.in Best Regards Ashkan Shekaari Independent Condensed-Matter Researcher / Programmer Tehran, Iran Tell: +98 933 459 7122 ; +98 921 346 7384 Website: http:// fizx.blogfa.com You cannot

Re: [Pw_forum] pw.x error reading namelist ions

Dear visual Import the part &ions in your input file as below: &ions / Best Regards Ashkan Shekaari Independent Condensed-Matter Researcher / Programmer Tehran, Iran Tell: +98 933 459 7122 ; +98 921 346 7384 Website: http://fizx.blogfa.com On Jun 9, 2015 9:26 PM, "Ari P Seitsonen" wrote: > > Dea

[Pw_forum] Mos2

Dear all Why I can not obtain the true band structure? I mean I can not obtain the max of valence and min of conduction bands at K. Why? The band and scf.in are enclosed. I use the path gamma-K-M-gamma and (2/3,1/3,0) for K. Best Regards Ashkan Shekaari Independent Condensed-Matter Researcher / Pr

Re: [Pw_forum] Electron-Phonon couplings for insulators

On 09/06/2015 18:05, Carlo Motta wrote: > Dear all, > > is it possible to compute the electron-phonon couplings for insulating > systems? > I tried and got this error: > % > Error in routine phq_readin (1): > Electron-phonon only for metals >

[Pw_forum] Electron-Phonon couplings for insulators

Thanks Paolo. So, how can I overcome that error in actual calculations? Many thanks, Carlo ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] pw.x error reading namelist ions

Dear Vishal Gupta, Isn't it obvious: The namelist '&ions' is indeed not present in your input; this is required, even if being empty, when doing "calculation = 'relax'". Greetings from Paris, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-

[Pw_forum] pw.x error reading namelist ions

Hi, I am trying to run an input file from QE on High Performance Cluster but it gives the following error :- *Error in routine read_namelists (1):* *reading namelist ions* Input :- &CONTROL calculation = 'relax' , pseudo_dir = '/home/vishalgupta/GB' ,

Re: [Pw_forum] Abinitio calculation for Iridium

In metals, the convergence of phonons with respect to the k-point grid can be quite hard. For some obscure reasons, if the following conditions are met: - phonon wave-vector q not commensurate with k-point grid - semicore electrons in valence convergence is especially hard. Paolo On Tue, Jun 9, 2

[Pw_forum] vdW from low density to high density

Dear QE users, Recently, i am doing simulations for Ar from low density to high density, including VdW corrections with VdW-DF2 scheme. As i understand, the results with VdW and without VdW should go to the same at high density. The present results show that for the pressure, they are the same

Re: [Pw_forum] Electron-Phonon couplings for insulators

On Tue, Jun 9, 2015 at 6:05 PM, Carlo Motta wrote: > > is it possible to compute the electron-phonon couplings for insulating > systems? > it is in principle possible to compute electron-phonon matrix elements for insulators, but the so-called "electron-phonon coupling coefficients" lambda appea

[Pw_forum] Electron-Phonon couplings for insulators

Dear all, is it possible to compute the electron-phonon couplings for insulating systems? I tried and got this error: % Error in routine phq_readin (1): Electron-phonon only for metals % Thanks in ad

[Pw_forum] Abinitio calculation for Iridium

Dear All, I have a problem of determining the phonon calculation for iridium at high symmetry points. I calculated the phonons at different high symmetry points for different set of k grid (used in the first part of scf calculation). I get different phonon frequencies for each set of k g

Re: [Pw_forum] pw.x error in opening input file

On Tue, Jun 9, 2015 at 8:52 AM, Vishal Gupta wrote: > > *Open_input_file: error opening way.in * > there is no "way.in" file in the directory where you are running the code P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udin