Dear Michal, I'm not aware of any other SCAN PPs, but I haven't searched further since the ones in the link were enough for my needs.
Giovani Rech, Universidade de Caxias do Sul On Thu, Jun 6, 2019 at 4:02 PM Michal Krompiec <[email protected]> wrote: > 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 <[email protected]> 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 < >> [email protected]> 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 <[email protected]> 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 >>> >> <[email protected] <mailto:[email protected]>> 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 >>> >> <[email protected] <mailto:[email protected]>> 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 [email protected] >>> >> <mailto:[email protected]> >>> >> 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 [email protected] >>> >> 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: <[email protected]> >>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>> ) >>> users mailing list [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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