[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)
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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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