[QE-users] Structure optimization using rvv10-scan

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Thu Jun 6 18:02:58 CEST 2019


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)
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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



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>



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