[QE-users] Structure optimization using rvv10-scan

José Carlos Conesa jcconesa at icp.csic.es
Thu Jun 6 18:11:10 CEST 2019


Hi,

I meant, including stress. But if it is as slow as EXX I wonder if it is 
worthwhile...

JC

El 06/06/2019 a las 18:02, Giuseppe Mattioli escribió:
>
> 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

-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
www.icp.csic.es
Tel. (+34)915854766



More information about the users mailing list