[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
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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
>>> >> 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
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>>
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