[QE-users] Query for skip_type and equiv_type for DFT+U+V
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Wed Nov 24 15:31:30 CET 2021
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> on behalf of Dr.
> K. C. Bhamu <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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