[QE-users] Error regarding LDA+U+SOC calculation
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Tue Dec 22 12:45:07 CET 2020
If you want to perform a single-point (i.e., calculation = 'scf')
LDA+U+SOC calculation, then remove tprnfor = .true. from your input
file. If you want to optimize the geometry of your system (i.e.,
calculation = 'relax'), then you can first perform a relax calculation
in a simplified scheme, e.g., LDA+U only, followed by a last LDA+U+SOC
single-point calculation on the optimized structure.
HTH
Giuseppe
Quoting SOUMYAKANTA PANDA via users <users at lists.quantum-espresso.org>:
> 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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>
> --
> *Disclaimer: *This email and any files transmitted with it are confidential
> and intended solely for the use of the individual or entity to whom they
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>
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