[QE-users] Structure optimization using rvv10-scan
Michal Krompiec
michal.krompiec at gmail.com
Thu Jun 6 21:01:25 CEST 2019
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.rech at 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.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
>> >>
>> >> _______________________________________________
>> >> Quantum Espresso is supported by MaX
>> >> (www.max-centre.eu/quantum-espresso
>> >> <http://www.max-centre.eu/quantum-espresso>)
>> >> users mailing list users at lists.quantum-espresso.org
>> >> <mailto:users at 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 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>
>>
>> _______________________________________________
>> 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
>
> _______________________________________________
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190606/c895f533/attachment.html>
More information about the users
mailing list