[QE-users] Structure optimization using rvv10-scan

Giovani Rech gio.pi.rech at gmail.com
Fri Jun 7 20:49:00 CEST 2019


Dear Michal,

I'm not aware of any other SCAN PPs, but I haven't searched further since
the ones in the link were enough for my needs.

Giovani Rech,
Universidade de Caxias do Sul

On Thu, Jun 6, 2019 at 4:02 PM Michal Krompiec <michal.krompiec at gmail.com>
wrote:

> 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>)
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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
>>>
>>>
>>>
>>> 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
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>>
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