Dear Wai-Ga David, the "pw2casino" option has a single specific application: to produce files for the CASINO Quantum Monte-Carlo code. It can be used for other purposes as well, but then ... you are on your own. If I remember correctly, it is not supposed to work for Ultrasoft pseudopotentials and PAW (CASINO works only for norm-conserving PPs). There is no check on that because users of CASINO should know.
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
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