[QE-users] Error regarding LDA+U+SOC calculation
SOUMYAKANTA PANDA
sp57 at iitbbs.ac.in
Tue Dec 22 11:56:30 CET 2020
Thank you
Sorry but i don't know how to implement Hubbard forces with SOC. kindly
suggest something to me.
Best Regards,
Soumyakanta Panda
Research Scholar
Nano Magnetism and Magnetic Materials Laboratory
IIT Bhubaneswar
On Tue, Dec 22, 2020 at 4:20 PM Iurii TIMROV <iurii.timrov at epfl.ch> wrote:
> 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> 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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>
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