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 <[email protected]> on behalf of Dr. K. C. Bhamu <[email protected]> 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 <[email protected]<mailto:[email protected]>> on behalf of Dr. K. C. Bhamu <[email protected]<mailto:[email protected]>> 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<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[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
