<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">Dear Dr. Paolo, <div><br></div><div>Thanks for your reply. </div><div><br></div><div><blockquote type="cite"><blockquote type="cite">I’m conducting GGA+SOC+U+Constrained DFT in QE-7.0.<br></blockquote><br>what do you mean by "constrained DFT” ?</blockquote>Sorry for my unclear words. <br>Constrained DFT means applying constraint on the spin magnetic moment of specified atoms. </div><div>It’s used to conduct the calculation for different magnetic order, such ferromagnetic order and zigzag anti-ferromagnetic order.</div><div><br></div><div><blockquote type="cite">Are you sure DFT+U for SOC works with PAW potentials?</blockquote></div><div>I think it’s ok. </div><div>Some previous study used paw potential for SOC calculation. </div><div><br></div><div>With best regards</div><div>Lingzhi Zhang</div><div>Department of Applied Physics,</div><div>University of Tokyo, Japan</div><div><br></div><div><br></div><div><div><br><blockquote type="cite"><div>On Jun 21, 2023, at 18:59, Paolo Giannozzi <paolo.giannozzi@uniud.it> wrote:</div><br class="Apple-interchange-newline"><div><meta charset="UTF-8"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">On 6/21/23 07:29, Lingzhi ZHANG wrote:</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><blockquote type="cite" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">I’m conducting GGA+SOC+U+Constrained DFT in QE-7.0.<br></blockquote><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">what do you mean by "constrained DFT" ?</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><blockquote type="cite" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">But the estimated SCF accuracy for my system is considerably large in the first and the following steps, more enormous than 10000 Ry.<br>I have tried many methods such as modifying the mixing scheme from plain to TF, tuning the degauss, and trying different occupation and smearing schemes.<br>I also tried to start from the GGA+LSDA+U case, which works well and gets converged in 700 steps.<br>But no scheme works for GGA+SOC+U+Constrained DFT.<br>And even for just the GGA+SOC+U case, I can't obtain a small SCF accuracy.<br></blockquote><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">Are you sure DFT+U for SOC works with PAW potentials?</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">Paolo</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><blockquote type="cite" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">I’d like to know what I can do for it and get a normal SCF process.<br>My input is in the following.<br>This structure was obtained from OpenMX, another DFT package based on the LCAO method.<br>&CONTROL<br> calculation='scf',<br> prefix='mono',<br> pseudo_dir='/home/zhang/calculation/rucl3/pseudo',<br> restart_mode='from_scratch',<br> outdir='./',<br> verbosity='high',<br>/<br>&SYSTEM<br> ibrav= 0,<br> nat= 16, ntyp= 3,<br> occupations = 'smearing',<br> smearing='mp', degauss=1d-9,<br> ecutwfc= 100,<br> noncolin=.true.,lspinorb=.true.,<br> starting_magnetization(1)= 0.5,<br> starting_magnetization(2)= 0.5,<br> starting_magnetization(3)= 0.0,<br> lda_plus_u = .true.,<br> lda_plus_u_kind = 1,<br> U_projection_type = 'ortho-atomic',<br> Hubbard_U(1)=1.5,<br> Hubbard_U(2)=1.5<br>/<br>&ELECTRONS<br> electron_maxstep = 1600<br> conv_thr = 1.0d-8<br> mixing_mode = 'TF'<br> mixing_beta = 4.0d-2<br> mixing_ndim = 20<br> startingpot = 'atomic'<br> diagonalization = 'david'<br>/<br>ATOMIC_SPECIES<br>Ruu 101.07 Ru.rel-pbe-spn-kjpaw_psl.1.0.0.UPF<br>Rud 101.07 Ru.rel-pbe-spn-kjpaw_psl.1.0.0.UPF<br>Cl 35.45 Cl.pbe-n-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS {angstrom}<br> Ruu -2.4165100 0.0119000 2.4251100<br> Ruu 0.0032200 0.0119000 0.0053700<br> Cl 2.3833500 -0.0499700 0.0334100<br> Cl -2.3884800 -0.0499700 4.8052300<br> Cl -0.0381100 0.0580100 2.3837700<br> Cl -2.3751800 -0.0342100 0.0467100<br> Cl -2.4518700 -2.3681500 2.5014800<br> Cl 0.0796000 -2.3681500 -0.0299800<br> Rud 0.0105400 2.4538100 -2.4511300<br> Rud 2.4302700 2.4538100 -4.8708700<br> Cl 4.8104000 2.3919400 -4.8428300<br> Cl 0.0385700 2.3919400 -0.0710100<br> Cl 2.3889400 2.4999200 -2.4924700<br> Cl 0.0518700 2.4077000 -4.8295300<br> Cl -0.0248200 0.0737600 -2.3747600<br> Cl 2.5066500 0.0737600 -4.9062200<br>CELL_PARAMETERS {angstrom}<br> 4.8541000 4.8838200 -9.7524800<br> -4.8762300 2.4419100 2.4270500<br> 10.0203300 10.0185400 10.0203300<br>K_POINTS {automatic}<br> 6 12 1 0 0 0<br>The following is part of the output<br>total energy = -2977.28363823 Ry estimated scf accuracy < 529768.11044287 Ry<br>total energy = -2977.28363823 Ry estimated scf accuracy < 529768.11044287 Ry<br>total energy = -3184.06809008 Ry estimated scf accuracy < 814811.34802588 Ry<br>total energy = -3274.94372181 Ry estimated scf accuracy < 746852.52429958 Ry<br>total energy = -3307.21972156 Ry estimated scf accuracy < 752237.62011255 Ry<br>total energy = -3291.26999775 Ry estimated scf accuracy < 757458.22549562 Ry<br>total energy = -3349.60629608 Ry estimated scf accuracy < 765501.04417510 Ry<br>total energy = -3337.49045478 Ry estimated scf accuracy < 768896.10678680 Ry<br>total energy = -3287.13640144 Ry estimated scf accuracy < 762797.72531670 Ry<br>total energy = -3333.32846680 Ry estimated scf accuracy < 751861.05720886 Ry<br>total energy = -3341.65785225 Ry estimated scf accuracy < 754604.69881806 Ry<br>total energy = -3350.72599779 Ry estimated scf accuracy < 749241.08182438 Ry<br>total energy = -3366.01560869 Ry estimated scf accuracy < 741018.08470080 Ry<br>With best regards<br>Lingzhi Zhang<br>Department of Applied Physics,<br>University of Tokyo, Japan<br>_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people and expresses its concerns about the devastating<br>effects that the Russian military offensive has on their<br>country and on the free and peaceful scientific, cultural,<br>and economic cooperation amongst peoples<br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/">http://www.max-centre.eu/</a>)<br>users mailing list<span class="Apple-converted-space"> </span><a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br></blockquote><br style="caret-color: rgb(0, 0, 0); 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