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 <s...@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.tim...@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-boun...@lists.quantum-espresso.org> on behalf of
SOUMYAKANTA PANDA via users <users@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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