[QE-users] Error regarding LDA+U+SOC calculation

Tue Dec 22 11:50:20 CET 2020

Dear Soumyakanta Panda,

> So what should I change in my system and electron card to perform SOC+U calculations ?

You need to implement Hubbard forces with SOC. Otherwise, you can try to compute forces using finite differences.

Iurii

--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: SOUMYAKANTA PANDA <sp57 at iitbbs.ac.in>
Sent: Tuesday, December 22, 2020 11:43:47 AM
To: Iurii TIMROV
Cc: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Error regarding LDA+U+SOC calculation

Thanks for your reply lurii
I want to do SOC+U calculation and   in my input file i have already given lda_plus_u_kind = 1 but it shows forces in lda+u are not implemented. So what should I change in my system and electron card to perform SOC+U calculations ?
Best Regards,
Soumyakanta Panda
Research Scholar
Nano Magnetism and Magnetic Materials Laboratory
IIT Bhubaneswar

On Tue, Dec 22, 2020 at 4:08 PM Iurii TIMROV <iurii.timrov at epfl.ch<mailto:iurii.timrov at epfl.ch>> wrote:

Dear Soumyakanta Panda,

Hubbard forces are implemented for the case  lda_plus_u_kind = 0 (and 2), but it contains neither SOC nor the noncollinear case.

If you really need SOC, then you need to use lda_plus_u_kind = 1, and maybe you can try to compute forces with finite differences?

Greetings,

Iurii

--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: SOUMYAKANTA PANDA <sp57 at iitbbs.ac.in<mailto:sp57 at iitbbs.ac.in>>
Sent: Tuesday, December 22, 2020 11:25:32 AM
To: Iurii TIMROV
Cc: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Error regarding LDA+U+SOC calculation

Dear
I want to run the scf with LDA+U+SOC but unfortunately it shows forces are not implemented yet with LDA+U.  Here i am attaching my input file kindly suggest me the changes that  i need to do.
 &control
calculation = 'scf'
prefix = 'Smo1_Sio1'
tprnfor = .true.
pseudo_dir = './',
outdir= './out60/'
verbosity = 'high'
forc_conv_thr = 1.0D-3
/
&system
ibrav = 0,
nat = 20,
ntyp = 6,
noncolin = .true.
lspinorb = .true.
starting_magnetization(3) =  0.5,
starting_magnetization(4) =  0.5,
starting_magnetization(5) = -0.5,
starting_magnetization(6) = -0.5,
lda_plus_u = .true.
lda_plus_u_kind = 1,
Hubbard_U(3) = 2.0,
Hubbard_U(4) = 2.0,
Hubbard_U(5) = 3.0,
Hubbard_U(6) = 3.0,
ecutwfc = 60.0
ecutrho = 500.0
occupations = 'smearing',
smearing = 'gaussian',
degauss = 0.01
/
&electrons
mixing_mode = 'plain',
mixing_beta = 0.1,
conv_thr = 1.D-4,
electron_maxstep = 500,
/
ATOMIC_SPECIES
  Sr  87.62   Sr.rel-pz-spn-kjpaw_psl.1.0.0.UPF
  O   15.99   O.rel-pz-n-kjpaw_psl.0.1.UPF
  Ir1 192.217 Ir.rel-pz-n-kjpaw_psl.0.2.3.UPF
  Ir2 192.217 Ir.rel-pz-n-kjpaw_psl.0.2.3.UPF
  Mn1 54.938  Mn.rel-pz-spn-kjpaw_psl.0.3.1.UPF
  Mn2 54.938  Mn.rel-pz-spn-kjpaw_psl.0.3.1.UPF
CELL_PARAMETERS {angstrom}
5.51   0.0    0.0
0.0    5.51   0.0
0.0    0.0    7.74
ATOMIC_POSITIONS {angstrom}
Sr       0.000000000   0.000000000   0.144579818
Sr       2.754999950   2.754999950   0.144579818
Sr       2.754999950   2.754999950   3.725419606
Sr       0.000000000   0.000000000   3.725419606
O        2.754999950   0.000000000   0.041776532
O        0.000000000   2.754999950   0.041779727
O        1.377499975   1.377499975   1.934999712
O        4.132499843   4.132499843   1.934999712
O        4.132499843   1.377499975   1.934999712
O        1.377499975   4.132499843   1.934999712
O        1.377499975   1.377499975   5.804998906
O        4.132499843   4.132499843   5.804998906
O        4.132499843   1.377499975   5.804998906
O        1.377499975   4.132499843   5.804998906
O        2.754999950   0.000000000   3.828222892
O        0.000000000   2.754999950   3.828219697
Mn1      2.754999950   0.000000000   1.934999712
Mn2      0.000000000   2.754999950   1.934999712
Ir1      2.754999950   0.000000000   5.804998906
Ir2      0.000000000   2.754999950   5.804998906
K_POINTS {automatic}
4 4 4 0 0 0

Best Regards,
Soumyakanta Panda
Research Scholar
Nano Magnetism and Magnetic Materials Laboratory
IIT Bhubaneswar

On Tue, Dec 22, 2020 at 3:45 PM Iurii TIMROV <iurii.timrov at epfl.ch<mailto:iurii.timrov at epfl.ch>> wrote:

Please add your name and affiliation when posting on this forum: https://www.quantum-espresso.org/forum

> It shows - " forces in full LDA+U  scheme are not yet implemented".

This is not an error. I think that from the message above it is clear enough why you cannot computed forces with DFT+U+SOC.

Greetings,

Iurii

--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
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 SOUMYAKANTA PANDA via users <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
Sent: Tuesday, December 22, 2020 7:44:50 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] Error regarding LDA+U+SOC calculation

Dear Quantum espresso community

I found an error while doing scf with spin orbit coupling and Hubbard interaction with LDA potential.
It shows - " forces in full LDA+U  scheme are not yet implemented".
I have added noncoline =.true. along with lspinorb =.true. and lda_plus_u_kind =1. In my input file but getting error in the output file.

Kindly suggest me something to get rid of this kind of error.

________________________________
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