<div dir="ltr">Dear Giovani,<div>That is a great find. Are there any other SCAN (or TPSS, or M06l) pseudopotentials available? Especially for transition metals...</div><div>Best,</div><div>Michal Krompiec</div><div>Merck KGaA</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 6 Jun 2019 at 19:41, Giovani Rech <<a href="mailto:gio.pi.rech@gmail.com">gio.pi.rech@gmail.com</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"><div dir="ltr"><div class="gmail_default" style="font-family:"trebuchet ms",sans-serif;font-size:small">Hello all, <br></div><div class="gmail_default" style="font-family:"trebuchet ms",sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:"trebuchet ms",sans-serif;font-size:small">I just wanted to give you an update on this matter in case anyone stumble upon the same issue in the future.</div><div class="gmail_default" style="font-family:"trebuchet ms",sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:"trebuchet ms",sans-serif;font-size:small">The problem with the calculation using the SCAN+rVV10 functional was in the pseudo-potential that I was using. Previously I was using a PP built using PBE. When I changed to a PP built using SCAN, the calculation of pressure as well as the structure optimization seemed to work well.</div><div class="gmail_default" style="font-family:"trebuchet ms",sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:"trebuchet ms",sans-serif;font-size:small">Here is a relevant paper on this: Yao, Y. and Kanai, Y., 2017. Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems. The Journal of chemical physics, 146(22), p.22410</div><div class="gmail_default" style="font-family:"trebuchet ms",sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:"trebuchet ms",sans-serif;font-size:small">And, finally, a few pseudo-potentials built using SCAN can be found here: <a href="https://yaoyi92.github.io/scan-tm-pseudopotentials.html" target="_blank">https://yaoyi92.github.io/scan-tm-pseudopotentials.html</a></div><div class="gmail_default" style="font-family:"trebuchet ms",sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:"trebuchet ms",sans-serif;font-size:small">Best regards,</div><div class="gmail_default" style="font-family:"trebuchet ms",sans-serif;font-size:small">Giovani Rech</div><div class="gmail_default" style="font-family:"trebuchet ms",sans-serif;font-size:small">Universidade de Caxias do Sul<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jun 6, 2019 at 1:04 PM Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">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>
Dear José<br>
I do not know about rvv10, but spin-polarized SCAN (and at least plus <br>
dft-d2 for sure) is implemented in pw.x AFAIK. In my tests it was <br>
quite stable but as slow as EXX, anyway...<br>
HTH<br>
Giuseppe<br>
<br>
<br>
José Carlos Conesa <<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>> ha scritto:<br>
<br>
> Hi,<br>
><br>
> Are there plans to implement in qe any meta-GGA (or at least <br>
> rvv10-scan) for the spin-polarized case?<br>
><br>
> José Carlos<br>
><br>
> El 26/04/2019 a las 22:12, Paolo Giannozzi escribió:<br>
>> Correcting myself: stress for meta-GGA is implemented, but only in <br>
>> the spin-unpolarized case<br>
>><br>
>> Paolo<br>
>><br>
>> On Thu, Apr 25, 2019 at 8:48 AM Paolo Giannozzi <br>
>> <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a> <mailto:<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>>> wrote:<br>
>><br>
>> I am not sure that the calculation of stress is implemented with<br>
>> meta-GGA.<br>
>><br>
>> SCAN behaves better than other meta-GGA, but still it is<br>
>> numerically unstable. See for instance here:<br>
>> <a href="https://gitlab.com/QEF/q-e/issues/32" rel="noreferrer" target="_blank">https://gitlab.com/QEF/q-e/issues/32</a>. Before trying difficult<br>
>> calculations with SCAN you should verify whether you can do simple<br>
>> ones.<br>
>><br>
>> Paolo<br>
>><br>
>><br>
>> On Sat, Apr 20, 2019 at 3:33 AM Giovani Rech<br>
>> <<a href="mailto:gio.pi.rech@gmail.com" target="_blank">gio.pi.rech@gmail.com</a> <mailto:<a href="mailto:gio.pi.rech@gmail.com" target="_blank">gio.pi.rech@gmail.com</a>>> wrote:<br>
>><br>
>> Hello all,<br>
>><br>
>> Have anyone tried structure optimization using rvv10-scan?<br>
>><br>
>> I'm trying to optimize a structure (graphite) at 0.0 kbar<br>
>> taking into account van der Waals interactions. For such, I'm<br>
>> using the SCAN+rVV10 by setting "input_dft = 'rvv10-scan'".<br>
>> What I'm getting as a result makes no sense, with unreasonable<br>
>> pressures. Here's a plot of the pressure and volume as a<br>
>> function of optimization step:<br>
>> image.png<br>
>><br>
>> When I got this values I was using version 6.4.0 and then<br>
>> tried again with 6.3 and finally with the latest version,<br>
>> 6.4.1, and got the same values (plotted above). Here's the<br>
>> input that I used:<br>
>><br>
>> &CONTROL<br>
>> title = "graphite_rvv10_vcrelax" ,<br>
>> calculation = 'vc-relax' ,<br>
>> restart_mode = "from_scratch" ,<br>
>> outdir = "./" ,<br>
>> pseudo_dir = "/home/giovani/graphite/pseudo" ,<br>
>> prefix = "gC" ,<br>
>> disk_io = 'default' ,<br>
>> verbosity = 'default' ,<br>
>> etot_conv_thr = 1.0D-4 ,<br>
>> forc_conv_thr = 1.0D-3 ,<br>
>> nstep = 400 ,<br>
>> tstress = .true. ,<br>
>> tprnfor = .true. ,<br>
>> /<br>
>> &SYSTEM<br>
>> A = 2.47000e+00 ,<br>
>> C = 8.68000e+00 ,<br>
>> nat = 4,<br>
>> ntyp = 1,<br>
>> ecutwfc = 80 ,<br>
>> ecutrho = 320 ,<br>
>> input_dft = 'rvv10-scan' ,<br>
>> ibrav = 4 ,<br>
>> /<br>
>> &ELECTRONS<br>
>> electron_maxstep = 200,<br>
>> conv_thr = 1.00000e-06 ,<br>
>> startingpot = "atomic" ,<br>
>> startingwfc = 'atomic' ,<br>
>> mixing_mode = "plain" ,<br>
>> mixing_beta = 7.00000e-01 ,<br>
>> mixing_ndim = 8,<br>
>> diagonalization = 'david' ,<br>
>> diago_thr_init = 1e-4 ,<br>
>> /<br>
>> &IONS<br>
>> ion_dynamics = 'bfgs' ,<br>
>> ion_positions = 'from_input' ,<br>
>> upscale = 100 ,<br>
>> trust_radius_max = 1.0D-3 ,<br>
>> /<br>
>> &CELL<br>
>> cell_dynamics = 'bfgs' ,<br>
>> press = 0.0 ,<br>
>> press_conv_thr = 0.05 ,<br>
>> cell_factor = 1.2 ,<br>
>> /<br>
>> ATOMIC_SPECIES<br>
>> C 12.0107 C.SR.ONCVPSP.PBEsol.stringent.upf<br>
>> ATOMIC_POSITIONS crystal<br>
>> C 0.0000000000 0.0000000000 0.000000000<br>
>> C 1/3 2/3 0.000000000<br>
>> C 1/3 2/3 1/2<br>
>> C 2/3 1/3 1/2<br>
>> K_POINTS automatic<br>
>> 6 6 2 0 0 0 I then tried the same <br>
>> optimization using PBE, by just<br>
>> commenting the 'input_dft' line, and got values of both<br>
>> pressure and volume converging to fairly reasonable values (as<br>
>> plotted below) which makes me think that the problem might be<br>
>> with the rVV10-scan option. Have anyone else had this kind of<br>
>> problem? Any ideas on how this could be fixed?<br>
>> image.png<br>
>><br>
>> Also, when testing and comparing the results of both<br>
>> approaches with verbosity=high to investigate which<br>
>> contribution to the pressure was wack, I noticed that almost<br>
>> all the pressure matrices were more or less similar, except<br>
>> for 'exc-cor stress', that was of the same order of magnitude<br>
>> but opposite signs, and 'core-core stress', which was off both<br>
>> in magnitude and in sign. I'm not sure if this is relevant to<br>
>> the problem, but I thought it could help in finding a solution.<br>
>><br>
>> Thank you for your attention,<br>
>> Best regards,<br>
>> Giovani Rech<br>
>><br>
>> Universidade de Caxias do Sul,<br>
>> Caxias do Sul - RS, Brazil<br>
>><br>
>> _______________________________________________<br>
>> Quantum Espresso is supported by MaX<br>
>> (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><br>
>> <<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">http://www.max-centre.eu/quantum-espresso</a>>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> <mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>><br>
>><br>
>><br>
>> -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
>> Phone +39-0432-558216, fax +39-0432-558222<br>
>><br>
>><br>
>><br>
>> -- <br>
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
>> Phone +39-0432-558216, fax +39-0432-558222<br>
>><br>
>><br>
>> _______________________________________________<br>
>> Quantum Espresso is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
> -- <br>
> José C. Conesa<br>
> Instituto de Catálisis y Petroleoquímica, CSIC<br>
> Marie Curie 2, Madrid, Spain<br>
> <a href="http://www.icp.csic.es" rel="noreferrer" target="_blank">www.icp.csic.es</a><br>
> Tel. (+34)915854766<br>
<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>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>