Re: [Pw_forum] Problems computing cholensky

On Fri, Feb 23, 2018 at 7:19 PM, wrote: After a few weeks of trying I was notified by our cluster services that I should not use more than 60 cores as the I/O operations that are done by QE were too high and the disk could not cope. > with pw.x or with other codes? in the

Re: [Pw_forum] Problems computing cholensky

ozzi <p.gianno...@gmail.com> > *Verzonden:* zondag 25 februari 2018 8:33 > *Aan:* PWSCF Forum > *Onderwerp:* Re: [Pw_forum] Problems computing cholensky > > You can use cell_parameters together with A or celldm(1). > > On Sat, Feb 24, 2018 at 8:53 PM, Manu Hegde <mh

Re: [Pw_forum] Problems computing cholensky

gianno...@gmail.com> > *Verzonden:* zondag 25 februari 2018 8:33 > *Aan:* PWSCF Forum > *Onderwerp:* Re: [Pw_forum] Problems computing cholensky > > You can use cell_parameters together with A or celldm(1). > > On Sat, Feb 24, 2018 at 8:53 PM, Manu Hegde <mhe...@uwaterloo.ca>

Re: [Pw_forum] Problems computing cholensky

: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> namens Paolo Giannozzi <p.gianno...@gmail.com> Verzonden: zondag 25 februari 2018 8:33 Aan: PWSCF Forum Onderwerp: Re: [Pw_forum] Problems computing cholensky You can use cell_parameters together with A or celldm(1). On Sat, Feb 24, 201

Re: [Pw_forum] Problems computing cholensky

You can use cell_parameters together with A or celldm(1). On Sat, Feb 24, 2018 at 8:53 PM, Manu Hegde wrote: > Hi, > I do not know much about your system but looking quickly into the crystal > structure there is something that might be causing problem. Looks like you > have

Re: [Pw_forum] Problems computing cholensky

Hi Laurens, The following input file is for a 24 atom anatase (001) slab separated by 12.5 angstroms of vacuum that relaxes without error messages (at least on my system). cat > $INFILE << EOF calculation = 'relax', restart_mode = 'from_scratch', prefix='$PREFIX',

Re: [Pw_forum] Problems computing cholensky

Hi, I do not know much about your system but looking quickly into the crystal structure there is something that might be causing problem. Looks like you have set ibrav=0, in that case you have to use card cell_parameters. A=xx not required. Also double check ypur system with xcrysden before

Re: [Pw_forum] Problems computing cholensky

Dear Laurens, When I get this error, it is typically due to a parallelization issue. A quick fix that worked for me is using -ndiag 1 , so for example: pw.x_location -ndiag 1 output_file. Check the manual and forums for more details. Regards, Mostafa Youssef AUC, Egypt.

Re: [Pw_forum] Problems computing cholensky

Hello Laurens Siemons, Although I am not one of the experts, I had the same problem in one of the scf runs I was doing for a GW calculation. Because of the high number of bands and ecutwfc that I needed to use and in order to get any results, I had to run the simulation on 100 cores. The

[Pw_forum] Problems computing cholensky

Dear all, I'm a master student chemistry and I'm using QE (v. 6.1) for a relax calculation of a rutile 101 slab with a vacuum above it. I'm getting the famous error: %% Error in routine cdiaghg (161):