Dear Giovani, That is a great find. Are there any other SCAN (or TPSS, or M06l) pseudopotentials available? Especially for transition metals... Best, Michal Krompiec Merck KGaA
On Thu, 6 Jun 2019 at 19:41, Giovani Rech <gio.pi.r...@gmail.com> wrote: > Hello all, > > I just wanted to give you an update on this matter in case anyone stumble > upon the same issue in the future. > > 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. > > 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 > > And, finally, a few pseudo-potentials built using SCAN can be found here: > https://yaoyi92.github.io/scan-tm-pseudopotentials.html > > Best regards, > Giovani Rech > Universidade de Caxias do Sul > > On Thu, Jun 6, 2019 at 1:04 PM Giuseppe Mattioli < > giuseppe.matti...@ism.cnr.it> wrote: > >> >> Dear José >> I do not know about rvv10, but spin-polarized SCAN (and at least plus >> dft-d2 for sure) is implemented in pw.x AFAIK. In my tests it was >> quite stable but as slow as EXX, anyway... >> HTH >> Giuseppe >> >> >> José Carlos Conesa <jccon...@icp.csic.es> ha scritto: >> >> > Hi, >> > >> > Are there plans to implement in qe any meta-GGA (or at least >> > rvv10-scan) for the spin-polarized case? >> > >> > José Carlos >> > >> > El 26/04/2019 a las 22:12, Paolo Giannozzi escribió: >> >> Correcting myself: stress for meta-GGA is implemented, but only in >> >> the spin-unpolarized case >> >> >> >> Paolo >> >> >> >> On Thu, Apr 25, 2019 at 8:48 AM Paolo Giannozzi >> >> <p.gianno...@gmail.com <mailto:p.gianno...@gmail.com>> wrote: >> >> >> >> I am not sure that the calculation of stress is implemented with >> >> meta-GGA. >> >> >> >> SCAN behaves better than other meta-GGA, but still it is >> >> numerically unstable. See for instance here: >> >> https://gitlab.com/QEF/q-e/issues/32. Before trying difficult >> >> calculations with SCAN you should verify whether you can do simple >> >> ones. >> >> >> >> Paolo >> >> >> >> >> >> On Sat, Apr 20, 2019 at 3:33 AM Giovani Rech >> >> <gio.pi.r...@gmail.com <mailto:gio.pi.r...@gmail.com>> wrote: >> >> >> >> Hello all, >> >> >> >> Have anyone tried structure optimization using rvv10-scan? >> >> >> >> I'm trying to optimize a structure (graphite) at 0.0 kbar >> >> taking into account van der Waals interactions. For such, I'm >> >> using the SCAN+rVV10 by setting "input_dft = 'rvv10-scan'". >> >> What I'm getting as a result makes no sense, with unreasonable >> >> pressures. Here's a plot of the pressure and volume as a >> >> function of optimization step: >> >> image.png >> >> >> >> When I got this values I was using version 6.4.0 and then >> >> tried again with 6.3 and finally with the latest version, >> >> 6.4.1, and got the same values (plotted above). Here's the >> >> input that I used: >> >> >> >> &CONTROL >> >> title = "graphite_rvv10_vcrelax" , >> >> calculation = 'vc-relax' , >> >> restart_mode = "from_scratch" , >> >> outdir = "./" , >> >> pseudo_dir = >> "/home/giovani/graphite/pseudo" , >> >> prefix = "gC" , >> >> disk_io = 'default' , >> >> verbosity = 'default' , >> >> etot_conv_thr = 1.0D-4 , >> >> forc_conv_thr = 1.0D-3 , >> >> nstep = 400 , >> >> tstress = .true. , >> >> tprnfor = .true. , >> >> / >> >> &SYSTEM >> >> A = 2.47000e+00 , >> >> C = 8.68000e+00 , >> >> nat = 4, >> >> ntyp = 1, >> >> ecutwfc = 80 , >> >> ecutrho = 320 , >> >> input_dft = 'rvv10-scan' , >> >> ibrav = 4 , >> >> / >> >> &ELECTRONS >> >> electron_maxstep = 200, >> >> conv_thr = 1.00000e-06 , >> >> startingpot = "atomic" , >> >> startingwfc = 'atomic' , >> >> mixing_mode = "plain" , >> >> mixing_beta = 7.00000e-01 , >> >> mixing_ndim = 8, >> >> diagonalization = 'david' , >> >> diago_thr_init = 1e-4 , >> >> / >> >> &IONS >> >> ion_dynamics = 'bfgs' , >> >> ion_positions = 'from_input' , >> >> upscale = 100 , >> >> trust_radius_max = 1.0D-3 , >> >> / >> >> &CELL >> >> cell_dynamics = 'bfgs' , >> >> press = 0.0 , >> >> press_conv_thr = 0.05 , >> >> cell_factor = 1.2 , >> >> / >> >> ATOMIC_SPECIES >> >> C 12.0107 C.SR.ONCVPSP.PBEsol.stringent.upf >> >> ATOMIC_POSITIONS crystal >> >> C 0.0000000000 0.0000000000 0.000000000 >> >> C 1/3 2/3 0.000000000 >> >> C 1/3 2/3 1/2 >> >> C 2/3 1/3 1/2 >> >> K_POINTS automatic >> >> 6 6 2 0 0 0 I then tried the same >> >> optimization using PBE, by just >> >> commenting the 'input_dft' line, and got values of both >> >> pressure and volume converging to fairly reasonable values (as >> >> plotted below) which makes me think that the problem might be >> >> with the rVV10-scan option. Have anyone else had this kind of >> >> problem? Any ideas on how this could be fixed? >> >> image.png >> >> >> >> Also, when testing and comparing the results of both >> >> approaches with verbosity=high to investigate which >> >> contribution to the pressure was wack, I noticed that almost >> >> all the pressure matrices were more or less similar, except >> >> for 'exc-cor stress', that was of the same order of magnitude >> >> but opposite signs, and 'core-core stress', which was off both >> >> in magnitude and in sign. I'm not sure if this is relevant to >> >> the problem, but I thought it could help in finding a solution. >> >> >> >> Thank you for your attention, >> >> Best regards, >> >> Giovani Rech >> >> >> >> Universidade de Caxias do Sul, >> >> Caxias do Sul - RS, Brazil >> >> >> >> _______________________________________________ >> >> Quantum Espresso is supported by MaX >> >> (www.max-centre.eu/quantum-espresso >> >> <http://www.max-centre.eu/quantum-espresso>) >> >> users mailing list users@lists.quantum-espresso.org >> >> <mailto:users@lists.quantum-espresso.org> >> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> >> >> >> >> >> -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e >> Fisiche, >> >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> >> Phone +39-0432-558216, fax +39-0432-558222 >> >> >> >> >> >> >> >> -- >> >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> >> Phone +39-0432-558216, fax +39-0432-558222 >> >> >> >> >> >> _______________________________________________ >> >> Quantum Espresso is supported by MaX ( >> www.max-centre.eu/quantum-espresso) >> >> users mailing list users@lists.quantum-espresso.org >> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> > -- >> > José C. Conesa >> > Instituto de Catálisis y Petroleoquímica, CSIC >> > Marie Curie 2, Madrid, Spain >> > www.icp.csic.es >> > Tel. (+34)915854766 >> >> >> >> GIUSEPPE MATTIOLI >> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA >> Via Salaria Km 29,300 - C.P. 10 >> I-00015 - Monterotondo Scalo (RM) >> Mob (*preferred*) +39 373 7305625 >> Tel + 39 06 90672342 - Fax +39 06 90672316 >> E-mail: <giuseppe.matti...@ism.cnr.it> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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