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 <s...@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.tim...@epfl.ch<mailto:iurii.tim...@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 <s...@iitbbs.ac.in<mailto: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<mailto: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<mailto:users-boun...@lists.quantum-espresso.org>> on behalf of SOUMYAKANTA PANDA via users <users@lists.quantum-espresso.org<mailto: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. ________________________________ 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 are addressed. If you have received this email in error please notify the system manager. This message contains confidential information and is intended only for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail by mistake and delete this e-mail from your system. 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