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
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