Dear Iurii, I appreciate all your considerations. I could handle the HP run and the U parameter for Ni is calculated. Based on your suggestions on pw_forum, all atomic positions were fully relaxed with the new U parameter in order to perform a self-consistent loop calculation and compute the U parameter again until no meaningful difference between two consecutive computed "U"s was observed. Since I encountered the " problems computing cholesky " error, PARO diagonalization was used. Although hp.x went well for all q points, there was an error in computing U. Is it related to the diagonalization algorithm?
Order of calculations: =---------------------------------------------------------------------------------= pw.x -input scf.in > scf.out hp.x -input hp1.in > hp1.out # for q point number 1 hp.x -input hp2.in > hp2.out hp.x -input hp3.in > hp3.out hp.x -input hp4.in > hp4.out hp.x -input hp_sum.in > hp_sum.out hp.x -input hp_compute_hp.in > hp_compute_hp.out =---------------------------------------------------------------------------------= A google drive link is provided as following: https://drive.google.com/file/d/1SCNNOfcJGZPAM4gpgXThkTvsibv-ijNv/view?usp=sharing With best regards, Mohammad ShirazU On Tue, Oct 13, 2020 at 2:32 PM Timrov Iurii <[email protected]> wrote: > Dear Mohammad, > > > > There are 4 q points in hp.out: > > > Ok. I was looking at the old files that you shared and there were 6 q > points. Probably you have changed something in your PW input, and now you > have more symmetries and hence fewer q points. > > > To solve the convergence problem for the q point #4 I suggest to use > conv_thr_chi > = 3.0d-5 instead of conv_thr_chi = 1.0d-5. Indeed, the residue for q#4 is > below 3.d-5 after 25 iterations: > > > atom # 1 q point # 4 iter # 25 > chi: 1 -0.0982377516 residue: 0.0000065024 > chi: 2 -0.0000089671 residue: 0.0000205352 > chi: 3 -0.0000484762 residue: 0.0000067400 > chi: 4 -0.0000000000 residue: 0.0000000000 > chi: 5 -0.0000333051 residue: 0.0000117502 > chi: 6 -0.0000089671 residue: 0.0000205352 > chi: 7 0.0032070938 residue: 0.0000015134 > chi: 8 -0.0000089671 residue: 0.0000205352 > chi: 9 -0.0000333051 residue: 0.0000117502 > chi: 10 0.0000000000 residue: 0.0000000000 > chi: 11 -0.0000484762 residue: 0.0000067400 > chi: 12 -0.0000089671 residue: 0.0000205352 > Average number of iter. to solve lin. system: 30.0 > Total CPU time : 85250.2 s > > > 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 <[email protected]> on behalf of > Mohammad Moaddeli <[email protected]> > *Sent:* Tuesday, October 13, 2020 11:29:57 AM > *To:* Quantum ESPRESSO users Forum > *Subject:* Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using > hp.x > > Dear Iurii, > > Thanks for your prompt reply. > > A google drive link is provided: > > https://drive.google.com/file/d/1-wXwPi5t4gSRBAilDT0ym5vOK8vxosif/view?usp=sharing > > There are 4 q points in hp.out: > =----------------------------------------------------------------- > . > . > . > The grid of q-points ( 2, 2, 2) ( 4 q-points ) : > N xq(1) xq(2) xq(3) wq > 1 0.000000000 0.000000000 0.000000000 0.125000000 > 2 0.000000000 0.000000000 -0.202041221 0.125000000 > 3 0.000000000 -0.577350269 0.000000000 0.375000000 > 4 0.000000000 -0.577350269 -0.202041221 0.375000000 > =----------------------------------------------------------------- > > Best, > > Mohammad > ShirazU > > On Tue, Oct 13, 2020 at 12:21 PM Timrov Iurii <[email protected]> > wrote: > >> Dear Mohammad, >> >> >> > 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". >> >> >> Did you use conv_thr_chi = 1.0d-5 and alpha_mix(1)= 0.05 for q#4 ? Can >> you share your input and output files (PW and HP) via Google Drive? >> >> >> > 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) >> >> >> I do not understand what you want to do. But I can tell that you cannot >> use sum_pertq=.true. if you do not have all calculations for all q >> points done (there are 6 q points in your case, not 4): >> >> >> The grid of q-points ( 2, 2, 2) ( 6 q-points ) : >> N xq(1) xq(2) xq(3) wq >> 1 0.000000000 0.000000000 0.000000000 0.125000000 >> 2 1.747932183 1.009169115 -0.353154352 0.125000000 >> 3 -0.000000002 -1.009169115 -0.176577175 0.250000000 >> 4 1.747932182 0.000000000 -0.529731527 0.250000000 >> 5 -0.873966092 -0.504584557 -0.353154351 0.125000000 >> 6 0.873966092 0.504584557 -0.706308703 0.125000000 >> >> 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 <[email protected]> on behalf of >> Mohammad Moaddeli <[email protected]> >> *Sent:* Tuesday, October 13, 2020 8:25:12 AM >> *To:* Quantum ESPRESSO users Forum >> *Subject:* Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using >> hp.x >> >> 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 <[email protected]> >> 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 <[email protected]> on behalf of >>> Mohammad Moaddeli <[email protected]> >>> *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 <[email protected]> >>> 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 <[email protected]> on behalf of >>>> Mohammad Moaddeli <[email protected]> >>>> *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 <[email protected]> >>>> 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 <[email protected]> on behalf of >>>>> Mohammad Moaddeli <[email protected]> >>>>> *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 <[email protected]> >>>>> 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 [email protected] >>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>> >>>>> _______________________________________________ >>>>> Quantum ESPRESSO is supported by MaX ( >>>>> www.max-centre.eu/quantum-espresso) >>>>> users mailing list [email protected] >>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>> >>>> _______________________________________________ >>>> Quantum ESPRESSO is supported by MaX ( >>>> www.max-centre.eu/quantum-espresso) >>>> users mailing list [email protected] >>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>> ) >>> users mailing list [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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