Dear Iurii,
Thank you for your detailed answer. I will introduce these changes, run the calculations and let you know. Best regards. Andrii W dniu 2021-10-15 12:11, Iurii TIMROV napisał: > Dear Andrii, > > I received your input files (private communication) and I have investigated > them. There are several issues with your inputs. > > * Setting Hubbard_V to 0.0 or 1.d-10 is not the same: 0.0 means that you do > not consider V while 1.d-10 (or some other very small number) means that you > consider V. > * You put Hubbard_V(i,j,1) = 1d-10 in a weird way (I mean I do not understand > the logic when you choose for which atoms to set Hubbard_V): you just need to > put it on those atoms which you want to consider for the Hubbard V > interactions (one per atomic type is enough, because the pw.x code will > automatically consider all the other atoms of the same type as Hubbard > atoms). In your system you have Hf, Lu, and O, and I see that you do not put > V on Lu atoms: in this case you must list Lu atoms the last in the > ATOMIC_POSITIONS card otherwise the HP code will stop (because you need to > list first Hubbard atoms and then all the remaining non-Hubbard atoms, this > is explained in the HP documentation). > * You are using norm-conserving FHI98PP pseudopotentials. I recommend to use > the SSSP library (PBEsol functional for solids): > https://www.materialscloud.org/discover/sssp/table/efficiency [1] > * Since you are using norm-conserving pseudopotentials, you are making a > mistake by setting ecutwfc = 40 and ecutrho = 400 : ecutrho must be exactly 4 > times larger than ecutwfc (not more, not less) - in fact, there is a warning > in the pw.x output file (which you should inspect). For ultrasoft > pseudopotentials and PAW this factor is typically 8-12 (one has to perform > convergence tests). > * smearing = 'gaussian' : Gaussian smearing is not the most efficient one, I > suggest to try MV. > * degauss = 0.001 this is too small. Typical values are in the range > 0.01-0.02 Ry but this depends on which k-mesh do you use, check here: > http://theossrv1.epfl.ch/Main/ElectronicTemperature [2] > * When you are preparing a QE input it is good to start with the QE input > generator: https://www.materialscloud.org/work/tools/qeinputgenerator [3] > * find_atpert = 2 in HP is not the default option: I would start with the > default which is find_atpert = 1, it is better because the HP code checks the > occupations of all atoms and perturbs non-equivalent atoms that have > different occupations. Since in your system you have many O atoms it is > likely that there are non-equilavent O atoms (this depends on distortions in > your system). > * You need to clarify whether you want only Hubbard V for Hf(5d)-O(2p) or > also for Lu(5d)-O(2p). If you want to consider both then you need to set > Hubbard_V also for Lu, otherwise put Lu the last in the ATOMIC_POSITIONS card. > * Please try to make these changes and try to run again the code using QE > v6.8. You system is too large to run on my workstation, I need to use a > cluster, but before that try to make tests on your own and let us know if > there still problems (as before, please share your input AND output files via > e.g. Google Drive). > > HTH > > Greetings, > Iurii > > -- > Dr. Iurii TIMROV > Senior Research Scientist > Theory and Simulation of Materials (THEOS) > Swiss Federal Institute of Technology Lausanne (EPFL) > CH-1015 Lausanne, Switzerland > +41 21 69 34 881 > http://people.epfl.ch/265334 [4] > ------------------------- > > FROM: users <[email protected]> on behalf of Iurii > TIMROV via users <[email protected]> > SENT: Thursday, October 14, 2021 10:35:02 AM > TO: Andrii Shyichuk; Quantum ESPRESSO users Forum > SUBJECT: Re: [QE-users] Hubbard U+V for a large system > > Dear Andrii, > >> SCF run is fine, file hp.x run gives: >> Index of the second rotated atom= 0 >> Error in routine symonpair (1): >> Out of bounds > > It is strange that the pw.x codes works fine while you have some issues with > hp.x. These two codes use the same routine symonpair. > > Which version of QE do you use? Can you share please your input and output > files (via Google Drive) so that we can investigate your problem in more > detail? > > Greetings, > > Iurii > > -- > Dr. Iurii TIMROV > Senior Research Scientist > Theory and Simulation of Materials (THEOS) > Swiss Federal Institute of Technology Lausanne (EPFL) > CH-1015 Lausanne, Switzerland > +41 21 69 34 881 > http://people.epfl.ch/265334 [4] > ------------------------- > > FROM: users <[email protected]> on behalf of Johannes > Meusburger - STFC UKRI <[email protected]> > SENT: Wednesday, October 13, 2021 10:25:41 PM > TO: Andrii Shyichuk; Quantum ESPRESSO users Forum > SUBJECT: Re: [QE-users] Hubbard U+V for a large system > > Dear Andriii, > > As far as I know, the default settings limit DFT + U + V to 50 atoms. > However, this should be readily adjusted by changing the natx parameter in > the Modules/parameters.f90 (Modules/parameters.f90 · develop · QEF - Quantum > Espresso Foundation / q-e · GitLab [5]) to your system size. > > Also, having a look at your input file I do not think that you should > Hubbard_U(3) = 1d-10 AND Hubbard_V(3,3,1), since Hubbard_V(3,3,1) already > refers to the on-site Hubbard U for atom 3. To sum up, if you are using DFT > + U use Hubbard_U, if you are using DFT + U + V just use the Hubbard_V > keyword. > > The solutions to both of these problems are well described in the pw.x input > description (pw.x: input description (quantum-espresso.org) [6], hence I > thought you might find it helpful to give it a read. Also, I highly recommend > working your way through the examples on the QE github page > (q-e/LiCoO2.scf.in at master · QEF/q-e · GitHub [7]). > > HTH, > > Johannes Meusburger > ISIS Neutron and Muon Source & Diamond Light Source & University of Exeter, > UK > > ------------------------- > > FROM: users <[email protected]> on behalf of Andrii > Shyichuk via users <[email protected]> > SENT: Wednesday, October 13, 2021 8:52 PM > TO: [email protected] <[email protected]> > SUBJECT: [QE-users] Hubbard U+V for a large system > > Dear Users, > > I'm trying to run a DFT+U+V Hubbard parameters calculation (hp.x) on a > system with 80 atoms. > > SCF run is fine, file hp.x run gives: > > Index of the second rotated atom= 0 > Error in routine symonpair (1): > Out of bounds > > How can the second rotated atom be zero? > > My input is based on the YouTube "Tutorial on DFT+U+V using Quantum > ESPRESSO (v6.7)". > The +U+V settings are: > lda_plus_u = .true. > lda_plus_u_kind = 2 > Hubbard_U(3) = 1d-10 > Hubbard_V(1,1,1) = 1d-10 > Hubbard_V(2,2,1) = 1d-10 > Hubbard_V(3,3,1) = 1d-10 > Hubbard_V(4,4,1) = 1d-10 > ... > Hubbard_V(80,80,1) = 1d-10 > > Is it a bug, or is it just the question of some parameter tweaking? > I've already increased natx to 150. > > Thank you. > Andrii Shyichuk, University of Wrocław. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu [8]) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > This email and any attachments are intended solely for the use of the named > recipients. If you are not the intended recipient you must not use, disclose, > copy or distribute this email or any of its attachments and should notify the > sender immediately and delete this email from your system. UK Research and > Innovation (UKRI) has taken every reasonable precaution to minimise risk of > this email or any attachments containing viruses or malware but the recipient > should carry out its own virus and malware checks before opening the > attachments. UKRI does not accept any liability for any losses or damages > which the recipient may sustain due to presence of any viruses. Links: ------ [1] https://www.materialscloud.org/discover/sssp/table/efficiency [2] http://theossrv1.epfl.ch/Main/ElectronicTemperature [3] https://www.materialscloud.org/work/tools/qeinputgenerator [4] http://people.epfl.ch/265334 [5] https://gitlab.com/QEF/q-e/-/blob/develop/Modules/parameters.f90 [6] https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm471 [7] https://github.com/QEF/q-e/blob/master/HP/examples/example10/reference/LiCoO2.scf.in [8] http://www.max-centre.eu
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