<div dir="ltr"><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large">Thank you Giuseppe Mattioli for this valuable information.</div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font face="garamond, times new roman, serif">B</font><span style="font-family:garamond,"times new roman",serif">est Regards,</span></div><div dir="ltr"><div><font face="garamond, times new roman, serif">Soumyakanta Panda</font></div><div><font face="garamond, times new roman, serif">Research Scholar</font></div><div><font face="garamond, times new roman, serif">Nano Magnetism and Magnetic Materials Laboratory</font></div><div><font face="garamond, times new roman, serif">IIT Bhubaneswar </font></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Dec 22, 2020 at 5:15 PM Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
If you want to perform a single-point (i.e., calculation = 'scf') <br>
LDA+U+SOC calculation, then remove tprnfor = .true. from your input <br>
file. If you want to optimize the geometry of your system (i.e., <br>
calculation = 'relax'), then you can first perform a relax calculation <br>
in a simplified scheme, e.g., LDA+U only, followed by a last LDA+U+SOC <br>
single-point calculation on the optimized structure.<br>
HTH<br>
Giuseppe<br>
<br>
Quoting SOUMYAKANTA PANDA via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>:<br>
<br>
> Thank you<br>
> Sorry but i don't know how to implement Hubbard forces with SOC. kindly<br>
> suggest something to me.<br>
> Best Regards,<br>
> Soumyakanta Panda<br>
> Research Scholar<br>
> Nano Magnetism and Magnetic Materials Laboratory<br>
> IIT Bhubaneswar<br>
><br>
><br>
> On Tue, Dec 22, 2020 at 4:20 PM Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:<br>
><br>
>> Dear Soumyakanta Panda,<br>
>><br>
>><br>
>> > So what should I change in my system and electron card to perform SOC+U<br>
>> calculations ?<br>
>><br>
>><br>
>> You need to implement Hubbard forces with SOC. Otherwise, you can try to<br>
>> compute forces using finite differences.<br>
>><br>
>><br>
>> Iurii<br>
>><br>
>><br>
>> --<br>
>> Dr. Iurii TIMROV<br>
>> Postdoctoral Researcher<br>
>> STI - IMX - THEOS and NCCR - MARVEL<br>
>> Swiss Federal Institute of Technology Lausanne (EPFL)<br>
>> CH-1015 Lausanne, Switzerland<br>
>> +41 21 69 34 881<br>
>> <a href="http://people.epfl.ch/265334" rel="noreferrer" target="_blank">http://people.epfl.ch/265334</a><br>
>> ------------------------------<br>
>> *From:* SOUMYAKANTA PANDA <<a href="mailto:sp57@iitbbs.ac.in" target="_blank">sp57@iitbbs.ac.in</a>><br>
>> *Sent:* Tuesday, December 22, 2020 11:43:47 AM<br>
>> *To:* Iurii TIMROV<br>
>> *Cc:* Quantum ESPRESSO users Forum<br>
>> *Subject:* Re: [QE-users] Error regarding LDA+U+SOC calculation<br>
>><br>
>> Thanks for your reply lurii<br>
>> I want to do SOC+U calculation and in my input file i have already given<br>
>> lda_plus_u_kind = 1 but it shows forces in lda+u are not implemented. So<br>
>> what should I change in my system and electron card to perform SOC+U<br>
>> calculations ?<br>
>> Best Regards,<br>
>> Soumyakanta Panda<br>
>> Research Scholar<br>
>> Nano Magnetism and Magnetic Materials Laboratory<br>
>> IIT Bhubaneswar<br>
>><br>
>><br>
>> On Tue, Dec 22, 2020 at 4:08 PM Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:<br>
>><br>
>>> Dear Soumyakanta Panda,<br>
>>><br>
>>><br>
>>> Hubbard forces are implemented for the case lda_plus_u_kind = 0 (and<br>
>>> 2), but it contains neither SOC nor the noncollinear case.<br>
>>><br>
>>><br>
>>> If you really need SOC, then you need to use lda_plus_u_kind = 1, and<br>
>>> maybe you can try to compute forces with finite differences?<br>
>>><br>
>>><br>
>>> Greetings,<br>
>>><br>
>>> Iurii<br>
>>><br>
>>><br>
>>> --<br>
>>> Dr. Iurii TIMROV<br>
>>> Postdoctoral Researcher<br>
>>> STI - IMX - THEOS and NCCR - MARVEL<br>
>>> Swiss Federal Institute of Technology Lausanne (EPFL)<br>
>>> CH-1015 Lausanne, Switzerland<br>
>>> +41 21 69 34 881<br>
>>> <a href="http://people.epfl.ch/265334" rel="noreferrer" target="_blank">http://people.epfl.ch/265334</a><br>
>>> ------------------------------<br>
>>> *From:* SOUMYAKANTA PANDA <<a href="mailto:sp57@iitbbs.ac.in" target="_blank">sp57@iitbbs.ac.in</a>><br>
>>> *Sent:* Tuesday, December 22, 2020 11:25:32 AM<br>
>>> *To:* Iurii TIMROV<br>
>>> *Cc:* Quantum ESPRESSO users Forum<br>
>>> *Subject:* Re: [QE-users] Error regarding LDA+U+SOC calculation<br>
>>><br>
>>> Dear<br>
>>> I want to run the scf with LDA+U+SOC but unfortunately it shows forces<br>
>>> are not implemented yet with LDA+U. Here i am attaching my input file<br>
>>> kindly suggest me the changes that i need to do.<br>
>>> &control<br>
>>> calculation = 'scf'<br>
>>> prefix = 'Smo1_Sio1'<br>
>>> tprnfor = .true.<br>
>>> pseudo_dir = './',<br>
>>> outdir= './out60/'<br>
>>> verbosity = 'high'<br>
>>> forc_conv_thr = 1.0D-3<br>
>>> /<br>
>>> &system<br>
>>> ibrav = 0,<br>
>>> nat = 20,<br>
>>> ntyp = 6,<br>
>>> noncolin = .true.<br>
>>> lspinorb = .true.<br>
>>> starting_magnetization(3) = 0.5,<br>
>>> starting_magnetization(4) = 0.5,<br>
>>> starting_magnetization(5) = -0.5,<br>
>>> starting_magnetization(6) = -0.5,<br>
>>> lda_plus_u = .true.<br>
>>> lda_plus_u_kind = 1,<br>
>>> Hubbard_U(3) = 2.0,<br>
>>> Hubbard_U(4) = 2.0,<br>
>>> Hubbard_U(5) = 3.0,<br>
>>> Hubbard_U(6) = 3.0,<br>
>>> ecutwfc = 60.0<br>
>>> ecutrho = 500.0<br>
>>> occupations = 'smearing',<br>
>>> smearing = 'gaussian',<br>
>>> degauss = 0.01<br>
>>> /<br>
>>> &electrons<br>
>>> mixing_mode = 'plain',<br>
>>> mixing_beta = 0.1,<br>
>>> conv_thr = 1.D-4,<br>
>>> electron_maxstep = 500,<br>
>>> /<br>
>>> ATOMIC_SPECIES<br>
>>> Sr 87.62 Sr.rel-pz-spn-kjpaw_psl.1.0.0.UPF<br>
>>> O 15.99 O.rel-pz-n-kjpaw_psl.0.1.UPF<br>
>>> Ir1 192.217 Ir.rel-pz-n-kjpaw_psl.0.2.3.UPF<br>
>>> Ir2 192.217 Ir.rel-pz-n-kjpaw_psl.0.2.3.UPF<br>
>>> Mn1 54.938 Mn.rel-pz-spn-kjpaw_psl.0.3.1.UPF<br>
>>> Mn2 54.938 Mn.rel-pz-spn-kjpaw_psl.0.3.1.UPF<br>
>>> CELL_PARAMETERS {angstrom}<br>
>>> 5.51 0.0 0.0<br>
>>> 0.0 5.51 0.0<br>
>>> 0.0 0.0 7.74<br>
>>> ATOMIC_POSITIONS {angstrom}<br>
>>> Sr 0.000000000 0.000000000 0.144579818<br>
>>> Sr 2.754999950 2.754999950 0.144579818<br>
>>> Sr 2.754999950 2.754999950 3.725419606<br>
>>> Sr 0.000000000 0.000000000 3.725419606<br>
>>> O 2.754999950 0.000000000 0.041776532<br>
>>> O 0.000000000 2.754999950 0.041779727<br>
>>> O 1.377499975 1.377499975 1.934999712<br>
>>> O 4.132499843 4.132499843 1.934999712<br>
>>> O 4.132499843 1.377499975 1.934999712<br>
>>> O 1.377499975 4.132499843 1.934999712<br>
>>> O 1.377499975 1.377499975 5.804998906<br>
>>> O 4.132499843 4.132499843 5.804998906<br>
>>> O 4.132499843 1.377499975 5.804998906<br>
>>> O 1.377499975 4.132499843 5.804998906<br>
>>> O 2.754999950 0.000000000 3.828222892<br>
>>> O 0.000000000 2.754999950 3.828219697<br>
>>> Mn1 2.754999950 0.000000000 1.934999712<br>
>>> Mn2 0.000000000 2.754999950 1.934999712<br>
>>> Ir1 2.754999950 0.000000000 5.804998906<br>
>>> Ir2 0.000000000 2.754999950 5.804998906<br>
>>> K_POINTS {automatic}<br>
>>> 4 4 4 0 0 0<br>
>>><br>
>>> Best Regards,<br>
>>> Soumyakanta Panda<br>
>>> Research Scholar<br>
>>> Nano Magnetism and Magnetic Materials Laboratory<br>
>>> IIT Bhubaneswar<br>
>>><br>
>>><br>
>>> On Tue, Dec 22, 2020 at 3:45 PM Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>><br>
>>> wrote:<br>
>>><br>
>>>> Please add your name and affiliation when posting on this forum:<br>
>>>> <a href="https://www.quantum-espresso.org/forum" rel="noreferrer" target="_blank">https://www.quantum-espresso.org/forum</a><br>
>>>><br>
>>>><br>
>>>> > It shows - " forces in full LDA+U scheme are not yet implemented".<br>
>>>><br>
>>>><br>
>>>> This is not an error. I think that from the message above it is clear<br>
>>>> enough why you cannot computed forces with DFT+U+SOC.<br>
>>>><br>
>>>><br>
>>>> Greetings,<br>
>>>><br>
>>>> Iurii<br>
>>>><br>
>>>><br>
>>>> --<br>
>>>> Dr. Iurii TIMROV<br>
>>>> Postdoctoral Researcher<br>
>>>> STI - IMX - THEOS and NCCR - MARVEL<br>
>>>> Swiss Federal Institute of Technology Lausanne (EPFL)<br>
>>>> CH-1015 Lausanne, Switzerland<br>
>>>> +41 21 69 34 881<br>
>>>> <a href="http://people.epfl.ch/265334" rel="noreferrer" target="_blank">http://people.epfl.ch/265334</a><br>
>>>> ------------------------------<br>
>>>> *From:* users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of<br>
>>>> SOUMYAKANTA PANDA via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
>>>> *Sent:* Tuesday, December 22, 2020 7:44:50 AM<br>
>>>> *To:* Quantum ESPRESSO users Forum<br>
>>>> *Subject:* [QE-users] Error regarding LDA+U+SOC calculation<br>
>>>><br>
>>>> Dear Quantum espresso community<br>
>>>><br>
>>>> I found an error while doing scf with spin orbit coupling and Hubbard<br>
>>>> interaction with LDA potential.<br>
>>>> It shows - " forces in full LDA+U scheme are not yet implemented".<br>
>>>> I have added noncoline =.true. along with lspinorb =.true. and<br>
>>>> lda_plus_u_kind =1. In my input file but getting error in the output file.<br>
>>>><br>
>>>> Kindly suggest me something to get rid of this kind of error.<br>
>>>><br>
>>>> ------------------------------<br>
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>>><br>
>>> ------------------------------<br>
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>>><br>
>><br>
>> ------------------------------<br>
>> *Disclaimer: *This email and any files transmitted with it are<br>
>> confidential and intended solely for the use of the individual or entity to<br>
>> whom they are addressed. If you have received this email in error please<br>
>> notify the system manager. This message contains confidential information<br>
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><br>
> --<br>
> *Disclaimer: *This email and any files transmitted with it are confidential<br>
> and intended solely for the use of the individual or entity to whom they<br>
> are addressed. If you have received this email in error please notify the<br>
> system manager. This message contains confidential information and is<br>
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<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
</blockquote></div>
<br>
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