Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

Dear Iurii, By changing the threshold values you mentioned, nscf calculation finished (no "cholesky" error), but there is divergence in computing "chi". Please find the link below. All input and output files are attached.

Re: [QE-users] About the Fermi level determination algorithm in q-e.

On Tue, Sep 15, 2020 at 4:16 PM Lorenzo Paulatto wrote: > > > Are the algorithms appeared in these source code files exactly > > equivalent or not? If they are exactly equivalent, why not create a > > common function/library for this purpose? > Great idea ! > Please go on and do it. I re-checked

Re: [QE-users] MPI error using using simple.x

Dear Anibal, It is very likely that you are running out of memory. Best, Michal Krompiec Merck KGaA On Tue, 15 Sep 2020 at 13:42, Anibal Thiago Bezerra < anibal.beze...@unifal-mg.edu.br> wrote: > Dear Quantum Espresso Users and Developers, > > I'm using simple.x to get the dielectric function

[QE-users] MPI error using using simple.x

Dear Quantum Espresso Users and Developers, I'm using simple.x to get the dielectric function for a gold-Aluminium alloy. With pure systems (Au and Al), I had no problems at all. For the alloy, the supercell has 12 atoms and the calculation ran with the parameters similar to the ones in the

Re: [QE-users] error in nscf calculation

'nscf' calculations also compute the Fermi energy and occupations. If the number of bands (nbnd) you specify is smaller than the number of occupied bands, you get an error. Paolo On Tue, Sep 15, 2020 at 10:29 AM SHIVANI SAINI wrote: > Dear all, > > I am trying to calculate the electronic

Re: [QE-users] error in nscf calculation

Dear Saini, Have you tried increasing the k-points grid? At least doubled relative to the SCF one. For instance, if you have run an SCF calculation with a 10x10x10 grid, then try to use 20x20x20 in your NSCF run. Or else you could also change the 'tetrahedra' occupations into the gaussian just

Re: [QE-users] QE-v6.6 Compile problem on Centos 8

https://gitlab.com/QEF/q-e/-/issues/214 On Tue, Sep 15, 2020 at 10:02 AM Kefan Chen wrote: > Hi there, > > I'm compiling QE-v6.6 on my Centos 8 machine. This machine has a QE-v6.5 > running normally. > > Here's the error info I got during 'make all': > > mpif90 -g -o average.x \ > average.o

Re: [QE-users] About the Fermi level determination algorithm in q-e.

Are the algorithms appeared in these source code files exactly equivalent or not? If they are exactly equivalent, why not create a common function/library for this purpose? Great idea ! Please go on and do it. kind regards -- Lorenzo Paulatto - Paris

Re: [QE-users] About the Fermi level determination algorithm in q-e.

On Tue, Sep 15, 2020 at 3:56 PM Nicola Marzari wrote: > > On 15/09/2020 09:47, Hongyi Zhao wrote: > > Hi, > > > > I try to figure out the Fermi level determination algorithm in q-e but > > still not so clear on the procedure implemented currently. > > > > Any hints for this question? > > > >

[QE-users] QE-v6.6 Compile problem on Centos 8

Hi there, I'm compiling QE-v6.6 on my Centos 8 machine. This machine has a QE-v6.5 running normally. Here's the error info I got during 'make all': mpif90 -g -o average.x \ average.o libpp.a ../../PW/src/libpw.a ../../Modules/libqemod.a ../../upflib/libupf.a ../../KS_Solvers/libks_solvers.a

Re: [QE-users] About the Fermi level determination algorithm in q-e.

On 15/09/2020 09:47, Hongyi Zhao wrote: Hi, I try to figure out the Fermi level determination algorithm in q-e but still not so clear on the procedure implemented currently. Any hints for this question? bisection method --

[QE-users] About the Fermi level determination algorithm in q-e.

Hi, I try to figure out the Fermi level determination algorithm in q-e but still not so clear on the procedure implemented currently. Any hints for this question? Regards, -- Hongyi Zhao ___ Quantum ESPRESSO is supported by MaX