On Thu, Feb 21, 2019 at 9:07 AM Paolo Giannozzi <[email protected]> wrote:
If I remember correctly, it is not supposed to work for Ultrasoft > pseudopotentials and PAW > I didn't remember correctly: it produces correct energies for USPP, but not for PAW Paoo > Paolo > On Thu, Feb 21, 2019 at 3:02 AM Wai-Ga Ho <[email protected]> wrote: > >> Hello QE community, >> >> >> I am currently attempting to extract the kinetic energy contributions to >> the total energies of different polymorphs of MgO. >> >> >> I understand that we need to use the -pw2casino flag if we want our PWSCF >> output to print a more detailed breakdown of the total energy in terms of >> its contributions. This means that using the command: >> >> mpirun -np 4 pw.x <project.in> project.out >> >> >> will produce a project.out file which contains some text like this: >> >> >> ! total energy = -183.20894402 Ry >> Harris-Foulkes estimate = -183.20894409 Ry >> estimated scf accuracy < 0.00000009 Ry >> >> total all-electron energy = -551.326109 Ry >> >> The total energy is the sum of the following terms: >> >> one-electron contribution = -85.45759185 Ry >> hartree contribution = 47.93001020 Ry >> xc contribution = -25.22704816 Ry >> ewald contribution = -95.91150866 Ry >> one-center paw contrib. = -24.54280555 Ry >> >> >> while adding the -pw2casino flag and running: >> >> mpirun -np 4 pw.x -pw2casino <project.in> project.out >> >> >> will print the original lines above, as well as additional lines like: >> >> Energies determined by pw2casino tool >> ------------------------------------- >> Kinetic energy 21.442363717309750 au = >> 42.884727434619499 Ry >> Local energy -84.609446621660297 au = >> -169.21889324332059 Ry >> Non-Local energy 20.438286977076853 au = >> 40.876573954153706 Ry >> Ewald energy -47.955754330605572 au = >> -95.911508661211144 Ry >> xc contribution -12.613524077939315 au = >> -25.227048155878631 Ry >> hartree energy 23.965005100370561 au = >> 47.930010200741123 Ry >> Total energy -79.333069235448022 au = >> -158.66613847089604 Ry >> >> >> From the above output lines, we can see that the total energies >> (-183.20894402 >> Ry and -158.66613847089604 Ry) are pretty terribly mismatched. I find >> that this mismatch occurs when using either PWSCF v5.0.2 and PWSCF v6.0. >> When I was using PWSCF v6.0, quantum-espresso actually prints an "Energy >> mismatch error" (I'd paste the error below but my laptop, which runs v6.0, >> is currently in the shop), so at least it recognizes that something is >> wrong. >> >> I've tried looking through some other threads and attempted to apply >> fixes that worked for other people, such as adding the following line: >> >> assume_isolated = 'mp' >> >> to my &CONTROL in my input file (source: >> http://lists.quantum-espresso.org/pipermail/users/2015-April/032059.html), >> but nothing so far has worked. >> >> Does anyone have any idea what the issue is and how to resolve it? >> Because with the demonstrated mismatch in total energies, I do not have >> faith in the kinetic energy value that is output. If this helps, I am using >> the following pseudopotentials: >> >> file Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2P renormalized >> >> file O.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized >> >> >> and below is my input file for MgO in a CsCl-type crystalline arrangement >> (which generated the energy values I gave above, using PWSCF v5.0.2): >> >> &CONTROL >> calculation = "scf" >> max_seconds = 8.64000e+04 >> outdir = "./" >> prefix = "MgO_CsCl" >> pseudo_dir = "/home/davidho/.burai/.pseudopot" >> title = "Working MgO CsCl Structure(SCF)" >> wf_collect = .TRUE. >> / >> >> &SYSTEM >> a = 2.65994e+00 >> degauss = 1.00000e-02 >> ecutrho = 2.00000e+03 >> ecutwfc = 2.00000e+02 >> ibrav = 1 >> nat = 2 >> ntyp = 2 >> occupations = "fixed" >> smearing = "gaussian" >> assume_isolated = 'mp' >> / >> >> &ELECTRONS >> conv_thr = 1.00000e-06 >> electron_maxstep = 200 >> mixing_beta = 7.00000e-01 >> startingpot = "atomic" >> startingwfc = "atomic+random" >> / >> >> K_POINTS {automatic} >> 10 10 10 0 0 0 >> >> ATOMIC_SPECIES >> Mg 24.30500 Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF >> O 15.99940 O.pbe-nl-kjpaw_psl.1.0.0.UPF >> >> ATOMIC_POSITIONS {angstrom} >> Mg 0.000000 0.000000 0.000000 >> O 1.329970 1.329970 1.329970 >> >> >> >> Any help and further insight into both the problem with and/or the method >> of energy decomposition would be greatly appreciated. >> >> Thank you, >> Wai-Ga David Ho, Department of Physics at Florida State University >> >> >> >> >> >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > 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
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