[QE-users] Structure optimization using rvv10-scan
Giovani Rech
gio.pi.rech at gmail.com
Thu Jun 6 20:39:59 CEST 2019
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.mattioli at 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 <jcconesa at 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.giannozzi at gmail.com <mailto:p.giannozzi at 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.rech at gmail.com <mailto:gio.pi.rech at 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
> >>
> >> _______________________________________________
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> >>
> >>
> >>
> >> -- 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 at 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.mattioli at ism.cnr.it>
>
> _______________________________________________
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