Re: [QE-users] Is "block" a FORTRAN keyword? I see funny color in line qe-6.6/Modules/input_parameters.f90:656 when I open the file with VSCode or gedit

It should be something related to reading of the .mod file I guess. The error  says "reading module". Try to touch input_parameters.f90 and restart the compilation. Il 12 ott 2020 1:19 PM, Paolo Giannozzi ha scritto:On Mon, Oct 12, 2020 at 11:09 AM 连云龙 wrote:When I open the sou

Re: [QE-users] Noncollinear calculation from collinear wfc

Hi collinear and non collinear wave functions are different, so it's not possible use collinear wfc to start a non collinear one. You can though use the collinear density. You should use restart='from_scratch' and  startingpot='file'. The starting non collinear magnetisation in this case  will be o

Re: [QE-users] DFT-1/2 method

est,MohammadShirazUOn Tue, Sep 15, 2020 at 10:00 AM <pdelugas@sissa.it> wrote:HiBefore or after does not make difference that info is used only for doing the projections. The pseudo names are written in two places. The one read by the program is the second. Have you changed that one?Regard

Re: [QE-users] DFT-1/2 method

Sun, Sep 13, 2020 at 7:23 PM Pietro Delugas <pdelugas@sissa.it> wrote: Hello  Try to copy the PP_PSWFC from the original file 'Si.pbe-nl-rrkjus_psl.1.0.0.UPF' replacing the all 0s one contained in Si.PBE.0.25.UPF.   Other thing you can do is to replace the pseudo file name in data

Re: [QE-users] nscf calculation of 2x2x2 Si supercell

Hiconv_thr is exceedingly low. For nscf calculations anything lower than 1e-12 is likely going to cause convergence problems.Il 14 mag 2020 9:18 AM, Fariba Islam ha scritto:Dear all,My  conv_thr=1e-20 and ecutwfc=200 ecutrho=800My nscf calculation is crashing with the error task #        10     fr

Re: [QE-users] About the ONCVPSP pseudopotential suitable for Quantum ESPRESSO.

HiIn fact you can download upf pseudopotentials from pseudodojo as well. You need to select the format before downloading. Regards PietroIl 28 apr 2020 4:44 AM, Hongyi Zhao ha scritto:Hi, I noted the following github repo: https://github.com/pipidog/ONCVPSP which told the following things:

Re: [QE-users] misbehaving pp.x for plot_num 3

Hi Maybe the manual is not very clear. The ldos is always computed from emin to emax. If you specify values for emin or emax, the program will use them; otherwise it assumes  the lowest and highest computed levels  as emin and emax. Hope it helpsPietroIl 1 apr 2020 6:17 AM, Christoph Wolf ha scrit