Dear Iurii, Unfortunately the q pont #3 did not converge. All input and output files are available in this link:
https://drive.google.com/file/d/1zWoYq3kfBfH-6bw8s5llDm-BYFxM3ndQ/view?usp=sharing Any help will be greatly appreciated. Regards, Mohammad On Wed, Sep 16, 2020 at 1:00 PM Timrov Iurii <iurii.tim...@epfl.ch> wrote: > Dear Mohammad, > > > > By changing the threshold values you mentioned, nscf calculation > finished (no "cholesky" error)... > > > Great! > > > > ...but there is divergence in computing "chi". > > > The HP calculation for q points #1 and #2 has converged, but the problem > is for the q point #3. In the HP input, please setup > > alpha_mix(1) = 0.1 > > and try again. > > Also I suggest to use the default value nmix = 4, because I have never > tried changing it to something else (you are using nmix=5) and so I do not > know what to expect. > > Also note that the parameter conv_thr_chi = 1.0d-8 is very tight, so can > try even something like conv_thr_chi = 1.0d-6 which should also be fine > (because your calculations take a lot of time with 16 cores that you use). > > > Greetings, > > Iurii > > > -- > Dr. Iurii TIMROV > Postdoctoral Researcher > STI - IMX - THEOS and NCCR - MARVEL > Swiss Federal Institute of Technology Lausanne (EPFL) > CH-1015 Lausanne, Switzerland > +41 21 69 34 881 > http://people.epfl.ch/265334 > ------------------------------ > *From:* users <users-boun...@lists.quantum-espresso.org> on behalf of > Mohammad Moaddeli <mohammad.moadd...@gmail.com> > *Sent:* Wednesday, September 16, 2020 7:21:53 AM > *To:* Quantum ESPRESSO users Forum > *Subject:* 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. > > > https://drive.google.com/file/d/1TWDQ3X_jG7HsgaVvhUiu3oVWt28g3DNz/view?usp=sharing > > Best, > > Mohammad > > ShirazU > > > On Sun, Sep 13, 2020 at 2:13 PM Timrov Iurii <iurii.tim...@epfl.ch> wrote: > >> Dear Mohammad, >> >> >> 1.In the SCF input for the supercell you have: >> >> conv_thr = 1.0d-20 >> >> This is extremely low! Try some value in-between 1.0d-10 and 1.d-15. >> >> >> 2.In the HP input for the supercell you have: >> >> ethr_nscf = 1.D-14 >> >> This is also extremely low! Try the default value of 1.0d-11. >> >> >> If you still have a problem when using e.g. conv_thr=1.d-10 and >> ethr_nscf=1.d-11 then please put input and output files on Google Drive or >> Dropbox and send a link to us (do not forget to check the permissions of >> the shared folder). >> >> >> HTH >> >> >> Iurii >> >> >> -- >> Dr. Iurii TIMROV >> Postdoctoral Researcher >> STI - IMX - THEOS and NCCR - MARVEL >> Swiss Federal Institute of Technology Lausanne (EPFL) >> CH-1015 Lausanne, Switzerland >> +41 21 69 34 881 >> http://people.epfl.ch/265334 >> ------------------------------ >> *From:* users <users-boun...@lists.quantum-espresso.org> on behalf of >> Mohammad Moaddeli <mohammad.moadd...@gmail.com> >> *Sent:* Sunday, September 13, 2020 6:12:27 AM >> *To:* Quantum ESPRESSO users Forum >> *Subject:* Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using >> hp.x >> >> Dear Lorenzo, >> >> Thank you for your prompt reply. >> Using qe_6.6 (in which calculating force and stress is implemented) the >> 221 supercell relaxed with the U obtained from the output of hp.x for the >> primitive cell, but the same error appeared. What do you recommend? >> >> Best, >> >> Mohammad, >> >> ShirazU >> >> On Mon, Sep 7, 2020 at 12:07 PM Lorenzo Paulatto <paul...@gmail.com> >> wrote: >> >>> > I am trying to calculate the U parameter for Ni in LiNiO2. The hp.x >>> > (qe_6.5) runs without any error for the primitive cell, however the >>> > "problems computing cholesky" error occurs for running a 2×2×1 >>> supercell >>> >>> The most likely cause is that you did a mistake in the atomic position >>> or cell size. >>> >>> kind regards >>> >>> >>> >>> -- >>> Lorenzo Paulatto - Paris >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>> ) >>> users mailing list users@lists.quantum-espresso.org >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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