[QE-users] Structure optimization using rvv10-scan
José Carlos Conesa
jcconesa at icp.csic.es
Thu Jun 6 17:49:37 CEST 2019
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
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--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
www.icp.csic.es
Tel. (+34)915854766
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