[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)
>> 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
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E-mail: <giuseppe.mattioli at ism.cnr.it>
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