[QE-users] Query for skip_type and equiv_type for DFT+U+V
Iurii TIMROV
iurii.timrov at epfl.ch
Wed Nov 24 15:41:01 CET 2021
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-bounces at lists.quantum-espresso.org> on behalf of Dr. K. C. Bhamu <kcbhamu85 at 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-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Dr. K. C. Bhamu <kcbhamu85 at gmail.com<mailto:kcbhamu85 at 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
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