[QE-users] pw2casino mismatch energy error

[Paolo Giannozzi]

On Thu, Feb 21, 2019 at 9:07 AM Paolo Giannozzi <p.giannozzi at gmail.com>
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 <wdh17 at my.fsu.edu> 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
>>
>>
>>
>>
>>
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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
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