Dear Iurii, Based on your recommendations, everything went well for q point #3. However, q point #4 did not converge. Required converging iterations from q point #1 to 3 is as following: 45 iterations for q1, 63 iterations for q2, and 51 iterations for q3. q4 did not converge after 196 iterations. It took 6 days. Finally I stopped hp.x because of fluctuation in "residue" for "chi".
Is it possible and reasonable to run hp.x for q point #1, 2, and 3 separately and use sum_pertq=.true. as well as start_q=1, last_q=3, and perturb_only_atom(1)=.true. to calculate the U parameter? (There are totally 4 q points) alpha_mix is also reduced down to 0.01 as another alternative. It is still running... Any help will be greatly appreciated Best, Mohammad ShirazU On Fri, Sep 18, 2020 at 6:24 PM Timrov Iurii <iurii.tim...@epfl.ch> wrote: > Dear Mohammad, > > > Your system seems to be delicate to converge. So I found that the mixing > parameter alpha_mix needs to be reduce further, down to 0.05 (which is very > small). With this, you can converge the HP calculation for the third q > point with the accuracy conv_thr_chi = 1.0d-5 (which is still fine). > > > By the way, if you want to test the convergence of the HP code for a > specific q point, you can use the input parameters start_q and last_q and > specify for which perturbed atom you do this. In your case, you need to > specify the following in the input for HP: > > perturb_only_atom(1) = .true. > start_q = 3 > last_q = 3 > Here is the documentation: > https://www.quantum-espresso.org/Doc/INPUT_HP.html > Also, when using iverbosity = 4 the HP code prints a lot of information > in the output. This is not really needed in this case. I would use iverbosity > = 2. > > > 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:* Friday, September 18, 2020 6:14:48 AM > *To:* Quantum ESPRESSO users Forum > *Subject:* Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using > hp.x > > 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 > > _______________________________________________ > 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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users