Re: [QE-users] Structure optimization using rvv10-scan
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 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 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.matti...@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 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 >>> >> mailto:p.gianno...@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 >>> >>mailto:gio.pi.r...@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: >>> >> >>> >> >>> >> 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. , >>> >> / >>> >> >>> >> A = 2.47000e+00 , >>> >> C = 8.68000e+00 , >>> >> nat = 4, >>> >> ntyp = 1, >>> >> ecutwfc = 80 , >>> >> ecutrho = 320 , >>> >> input_dft = 'rvv10-scan' , >>> >> ibrav = 4 , >>> >> / >>> >> >>> >> electron_maxstep = 200, >>> >>
Re: [QE-users] Structure optimization using rvv10-scan
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 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.matti...@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 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 >> >> mailto:p.gianno...@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 >> >>mailto:gio.pi.r...@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: >> >> >> >> >> >> 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. , >> >> / >> >> >> >> A = 2.47000e+00 , >> >> C = 8.68000e+00 , >> >> nat = 4, >> >> ntyp = 1, >> >> ecutwfc = 80 , >> >> ecutrho = 320 , >> >> input_dft = 'rvv10-scan' , >> >> ibrav = 4 , >> >> / >> >> >> >> electron_maxstep = 200, >> >> conv_thr = 1.0e-06 , >> >> startingpot = "atomic" , >> >> startingwfc = 'atomic' , >> >> mixing_mode = "plain" , >> >> mixing_beta = 7.0e-01 , >> >> mixing_ndim = 8, >> >> diagonalization = 'david' ,
Re: [QE-users] Structure optimization using rvv10-scan
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.matti...@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 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 > >> mailto:p.gianno...@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 > >>mailto:gio.pi.r...@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: > >> > >> > >> 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. , > >> / > >> > >> A = 2.47000e+00 , > >> C = 8.68000e+00 , > >> nat = 4, > >> ntyp = 1, > >> ecutwfc = 80 , > >> ecutrho = 320 , > >> input_dft = 'rvv10-scan' , > >> ibrav = 4 , > >> / > >> > >> electron_maxstep = 200, > >> conv_thr = 1.0e-06 , > >> startingpot = "atomic" , > >> startingwfc = 'atomic' , > >> mixing_mode = "plain" , > >> mixing_beta = 7.0e-01 , > >> mixing_ndim = 8, > >> diagonalization = 'david' , > >>diago_thr_init = 1e-4 , > >> / > >> > >> ion_dynamics = 'bfgs' , > >> ion_positions = 'from_input' , > >> upscale = 100 , > >> trust_radius_max = 1.0D-3 , > >> / > >> > >>
Re: [QE-users] Structure optimization using rvv10-scan
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 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 mailto:p.gianno...@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 mailto:gio.pi.r...@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: 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. , / A = 2.47000e+00 , C = 8.68000e+00 , nat = 4, ntyp = 1, ecutwfc = 80 , ecutrho = 320 , input_dft = 'rvv10-scan' , ibrav = 4 , / electron_maxstep = 200, conv_thr = 1.0e-06 , startingpot = "atomic" , startingwfc = 'atomic' , mixing_mode = "plain" , mixing_beta = 7.0e-01 , mixing_ndim = 8, diagonalization = 'david' , diago_thr_init = 1e-4 , / ion_dynamics = 'bfgs' , ion_positions = 'from_input' , upscale = 100 , trust_radius_max = 1.0D-3 , / 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 0.00 0.00 0.0 C 1/3 2/3 0.0 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
Re: [QE-users] Structure optimization using rvv10-scan
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 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 mailto:p.gianno...@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 mailto:gio.pi.r...@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: 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. , / A = 2.47000e+00 , C = 8.68000e+00 , nat = 4, ntyp = 1, ecutwfc = 80 , ecutrho = 320 , input_dft = 'rvv10-scan' , ibrav = 4 , / electron_maxstep = 200, conv_thr = 1.0e-06 , startingpot = "atomic" , startingwfc = 'atomic' , mixing_mode = "plain" , mixing_beta = 7.0e-01 , mixing_ndim = 8, diagonalization = 'david' , diago_thr_init = 1e-4 , / ion_dynamics = 'bfgs' , ion_positions = 'from_input' , upscale = 100 , trust_radius_max = 1.0D-3 , / 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 0.00 0.00 0.0 C 1/3 2/3 0.0 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
