On Thu, Oct 22, 2020 at 4:41 PM Timrov Iurii <iurii.tim...@epfl.ch> wrote: > > Dear Mohammad, > > > > Is it related to the diagonalization algorithm? > > > No > > > The problem is in the postprocessing step of the HP calculation. In your > calculation you perturbed only one Ni atom, and then the HP code tries to > reconstruct the whole response matrix chi [see Eq. (21) in PRB 98, 085127 > (2018)] using the data for the perturbed Ni atom and by comparing interatomic > distances between Ni atoms. The problem is that the interatomic distances > variations are larger than the hardcoded threshold of 6.d-4 Bohr. So there > are two possible solutions: > > Better relax the structure. Which convergence thresholds for energy and > forces did you use (etot_conv_thr and forc_conv_thr)? Try to reduce these > thresholds. In your current DFT+U-relaxed structure I think that the atomic > positions (in particular of Ni atoms) are not very accurate, and hence the > Ni-Ni distances have large variations, and hence the HP code stops. In fact, > if you perform the HP calculation without specifying "perturb_only_atom(1) = > .true." I think that the code will detect that more than one Ni atom must be > perturbed. > Adjust the parameter eps_dist in PW/src/ldaU.f90 to a larger value (I think > in your case the value of 4.d-3 Bohr should be fine, based on your data, but > please check), recompile the pw.x and hp.x codes, and re-run the last step of > the HP calculation using "hp_compute_hp.in". > > > The second solution is faster but maybe less accurate. The first solution is > longer but more accurate.
Is it possiable for me to iterate on the result of the first solution to achieve more precise results? Sincerely, HY > > 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, October 21, 2020 7:28:29 PM > To: Quantum ESPRESSO users Forum > Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x > > 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 <iurii.tim...@epfl.ch> 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 <users-boun...@lists.quantum-espresso.org> on behalf of Mohammad >> Moaddeli <mohammad.moadd...@gmail.com> >> 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 <iurii.tim...@epfl.ch> 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 <users-boun...@lists.quantum-espresso.org> on behalf of >>> Mohammad Moaddeli <mohammad.moadd...@gmail.com> >>> 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 <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 >> >> _______________________________________________ >> 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 > > _______________________________________________ > 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 -- Assoc. Prof. Hongyi Zhao <hongyi.z...@gmail.com> Theory and Simulation of Materials, Xingtai Polytechnic College NO. 552 North Gangtie Road, Xingtai, China _______________________________________________ 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
