Dear Nicola, Thank you so much for your help. But scf and nscf calculation shows the following message in the terminal - Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO What to do with this?
On Tue, Apr 7, 2020 at 10:04 PM Nicola Marzari <nicola.marz...@epfl.ch> wrote: > On 07/04/2020 17:57, Fariba Islam wrote: > > I am using the pp Si.pbe-n-kjpaw_psl.1.0.0.UPF whose pp type is PAW > > still I am receiving the previous error- > > task # 0 > > from grid_build : error # 1 > > USPP are not implemented > > > PAW is as complex as USPP, so the error message above comprises both cases. > > > And another question is where can I get norm-conserving pp? > > We have tested the Schlipf Gygi, that you can find here: > http://www.quantum-simulation.org/potentials/sg15_oncv/ > > The tests are in > https://www.materialscloud.org/discover/sssp/plot/efficiency/Si > > > nicola > > > > > > On Tue, Apr 7, 2020 at 9:45 PM Fariba Islam <ezq...@gmail.com > > <mailto:ezq...@gmail.com>> wrote: > > > > I am sorry I misunderstood the error, I thought it said I need to > > use USPP. But it said otherwise. > > Thanks for your help. > > > > On Tue, Apr 7, 2020 at 9:38 PM Nicola Marzari > > <nicola.marz...@epfl.ch <mailto:nicola.marz...@epfl.ch>> wrote: > > > > On 07/04/2020 17:32, Fariba Islam wrote: > > > I have used USPP Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF > > > > > < > https://www.quantum-espresso.org/upf_files/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF > > to > > > > > run scf and nscf for silicon. But when I run the epsilon.x > > the program > > > crashes with the following error- > > > task # 0 > > > from grid_build : error # 1 > > > USPP are not implemented > > > > What is the problem, in your opinion? > > > > nicola > > > > > > > ---------------------------------------------------------------------- > > Prof Nicola Marzari, Chair of Theory and Simulation of > > Materials, EPFL > > Director, National Centre for Competence in Research NCCR > > MARVEL, EPFL > > http://theossrv1.epfl.ch/Main/Contact > > http://nccr-marvel.ch/en/project > > > > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project >
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