Thank you so much Dr. Timrov Regards Bhamu
On Wed, Nov 24, 2021 at 8:11 PM Iurii TIMROV via users < users@lists.quantum-espresso.org> wrote: > Ok, so you have this: > > > atom 1 Tr[ns(na)]= 6.2349321 -> Fe1 > atom 2 Tr[ns(na)]= 6.2349321 -> Fe1 > atom 3 Tr[ns(na)]= 6.2349321 -> Fe1 > atom 4 Tr[ns(na)]= 6.2348428 -> Fe1 > atom 5 Tr[ns(na)]= 6.1942515 -> Fe2 > atom 6 Tr[ns(na)]= 6.1942515 -> Fe2 > > > Just use find_atpert=1 and docc_thr=1.d-4. This will perturb one Fe1 atom > and one Fe2 atom, because they have different occupations. If you want to > have the same U for both Fe1 and Fe2 then set docc_thr=5.d-2: in this > case the code will perturb only Fe1 atom. > > > HTH > > > 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 > ------------------------------ > *From:* users <users-boun...@lists.quantum-espresso.org> on behalf of Dr. > K. C. Bhamu <kcbham...@gmail.com> > *Sent:* Wednesday, November 24, 2021 3:31:30 PM > *To:* Quantum ESPRESSO users Forum > *Subject:* Re: [QE-users] Query for skip_type and equiv_type for DFT+U+V > > Thanks Iurii, > I find that "find_atpert" is by default set at 1. > With the setting mention in my previous mail, I got the below error: > Error in routine hp_find_inequiv_sites (1): > skip_type must not be setup from the input when find_atpert=1. > For magnetite structure (Fe3O4), Fe has two states: Fe2+ and Fe3+. > > Here is the Tr[ns(na)] and input file > atom 1 Tr[ns(na)]= 6.2349321 > atom 1 Mag[ns(na)]= 3.5251042 > atom 2 Tr[ns(na)]= 6.2349321 > atom 2 Mag[ns(na)]= 3.5251042 > atom 3 Tr[ns(na)]= 6.2349321 > atom 3 Mag[ns(na)]= 3.5251042 > atom 4 Tr[ns(na)]= 6.2348428 > atom 4 Mag[ns(na)]= 3.5251547 > atom 5 Tr[ns(na)]= 6.1942515 > atom 5 Mag[ns(na)]= -3.5314272 > atom 6 Tr[ns(na)]= 6.1942515 > atom 6 Mag[ns(na)]= -3.5314272 > atom 7 Tr[ns(na)]= 5.0802986 > atom 7 Mag[ns(na)]= 0.0754368 > atom 8 Tr[ns(na)]= 5.0802986 > atom 8 Mag[ns(na)]= 0.0754368 > atom 9 Tr[ns(na)]= 5.0802986 > atom 9 Mag[ns(na)]= 0.0754368 > atom 10 Tr[ns(na)]= 5.0802986 > atom 10 Mag[ns(na)]= 0.0754368 > atom 11 Tr[ns(na)]= 5.0802986 > atom 11 Mag[ns(na)]= 0.0754368 > atom 12 Tr[ns(na)]= 5.0802986 > atom 12 Mag[ns(na)]= 0.0754368 > atom 13 Tr[ns(na)]= 5.0802792 > atom 13 Mag[ns(na)]= 0.0754401 > atom 14 Tr[ns(na)]= 5.0802792 > atom 14 Mag[ns(na)]= 0.0754401 > > Input file: > > &CONTROL > calculation = 'vc-relax' > restart_mode='from_scratch', > etot_conv_thr = 0.0001 > forc_conv_thr = 0.001 > outdir = './temp/' > prefix = 'pwscf' > pseudo_dir = '~/PP/' > tprnfor = .true. > tstress = .true. > verbosity = 'high' > / > &SYSTEM > degauss = 0.022 > ecutrho = 320 > ecutwfc = 40 > occupations = 'smearing' , smearing = 'mp' > ibrav = 0 > nat = 14 > nosym = .false. > ntyp = 3 > nspin=2 > starting_magnetization(1) = 0.8 > starting_magnetization(2) = -0.8 > starting_magnetization(3) = 0.0 > > lda_plus_u = .true., > lda_plus_u_kind = 2, > U_projection_type = 'ortho-atomic', > Hubbard_V(1,1,1) = 1.d-8 > Hubbard_V(5,5,1) = 1.d-8 > Hubbard_V(7,7,1) = 1.d-8 > !Hubbard_parameters = 'file' > > > / > &ELECTRONS > conv_thr = 1.0000000000d-06 > electron_maxstep = 400 > mixing_beta = 1.5000000000d-01 > / > &IONS > ion_dynamics = 'bfgs' > / > &CELL > / > > ATOMIC_SPECIES > Fe1 55.845 Fe.pbe-nd-rrkjus.UPF > Fe2 55.845 Fe.pbe-nd-rrkjus.UPF > O 15.9994 O.pbe-rrkjus.UPF > ATOMIC_POSITIONS (crystal) > Fe1 0.0000000000 -0.0000000000 -0.0000000000 > Fe1 0.5000000000 0.0000000000 0.0000000000 > Fe1 0.9999999892 0.5000000216 -0.0000000000 > Fe1 0.9999999965 0.9999999956 0.5000000115 > Fe2 0.3749993721 0.3749993349 0.3750019210 > Fe2 0.6250006225 0.6250006532 0.6249981020 > O 0.2454868415 0.2454868399 0.2454949640 > O 0.7545131845 0.7545131098 0.7545050345 > O 0.7635313546 0.2454868399 0.2454949640 > O 0.2364686713 0.7545131098 0.7545050345 > O 0.2454868307 0.7635313746 0.2454949640 > O 0.7545132523 0.2364686217 0.7545050345 > O 0.2454908593 0.2454908222 0.7635274591 > O 0.7545090629 0.7545091741 0.2364725394 > > CELL_PARAMETERS (angstrom) > 5.944682649 0.000000000 0.000000000 > 2.972341325 5.148246192 0.000000000 > 2.972341325 1.716082064 4.853885701 > > K_POINTS automatic > 7 7 7 0 0 0 > > Regards > Bhamu > > > >> >> > As all Fe will have the same Hubbard parameter (as reported in the >> literature for the same system)... >> >> >> In the literature people often use empirical U, so that's why they use a >> single value of U for all Fe atoms. With the HP code you can do things >> better, i.e. to find out if there are non-equivalent Fe atoms that require >> their own first-principles U. >> >> >> HTH >> >> >> Iurii >> >> >> P.S.: "Dr." is used with the last name not with the first name, so in my >> case this will be "Dear Dr. Timrov". But if you want to address me using my >> first name then just write "Dear Iurii". Sorry, I don't want to bother >> you with this, but just to makes things clear 😊 >> >> >> -- >> 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 >> ------------------------------ >> *From:* users <users-boun...@lists.quantum-espresso.org> on behalf of >> Dr. K. C. Bhamu <kcbham...@gmail.com> >> *Sent:* Wednesday, November 24, 2021 1:00:13 PM >> *To:* Quantum Espresso users Forum >> *Subject:* [QE-users] Query for skip_type and equiv_type for DFT+U+V >> >> Dear Dr. Iurii (😊), >> >> The ATOMIC_POSITIONS cart of my structure (ferrimagnetic system with ntyp >> = 3 ) is >> >> ATOMIC_POSITIONS (crystal) >> Fe1 0.0000000000 -0.0000000000 -0.0000000000 (four >> times) >> Fe2 0.3749993721 0.3749993349 0.3750019210 (two >> times) >> O 0.2454868415 0.2454868399 0.2454949640 (eight >> times) >> >> Previously, based on ATOMIC_SPECIES cart, I defined my Hubbard tag as >> below >> >> Hubbard_V(1,1,1) = 1.d-8 >> Hubbard_V(2,2,1) = 1.d-8 >> Hubbard_V(3,3,1) = 1.d-8 >> >> In the hp output file, I saw that only one Fe1 atom was perturbed. >> >> Then I defined below Hubbard tags according to ATOMIC_POSITIONS cart as >> >> Hubbard_V(1,1,1) = 1.d-8 >> Hubbard_V(5,5,1) = 1.d-8 >> Hubbard_V(7,7,1) = 1.d-8 >> >> which perturbed four atoms >> >> 1 Fe1 55.8450 tau( 1) = ( 0.00000 0.00000 0.00000 ) >> 4 Fe1 55.8450 tau( 4) = ( 1.75000 1.01036 0.40825 ) >> 5 Fe2 55.8450 tau( 5) = ( 0.75000 0.43301 0.30619 ) >> 7 O 15.9994 tau( 7) = ( 0.49098 0.28347 0.20045 ) >> >> As all Fe will have the same Hubbard parameter (as reported in the >> literature for the same system), I would like to skip the perturbation for >> atom Fe1(4) and Fe2(5). >> >> Is it okay if I do so? >> >> To skip the perturbation for Fe1(4) and Fe2(5), I have updated below tags >> in my hp input file: >> >> skip_type(1)=.true. >> skip_type(2)=.true. >> equiv_type(1)=1 >> equiv_type(2)=1 >> disable_type_analysis=.true., >> >> Could you please correct me if this modification is correct or not? >> >> Sorry for the list of questions. But I am sure, my these queries will be >> helpful for others too. >> >> Thanks and regards >> >> K C Bhamu >> >> Postdoctoral Fellow >> University of Ulsan >> South Korea >> >> _______________________________________________ >> 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
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