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
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