[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
>>>
>>> _______________________________________________
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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)
> 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
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