[QE-users] Error regarding LDA+U+SOC calculation
SOUMYAKANTA PANDA
sp57 at iitbbs.ac.in
Tue Dec 22 11:43:47 CET 2020
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> 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>
> *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> 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> on behalf of
>> SOUMYAKANTA PANDA via users <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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>
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