[CP2K-user] [CP2K:17458] Re: orthogonal lattice gives same exact energy as strained--PBC being applied?
Ronald Cohen
recohen3 at gmail.com
Wed Aug 10 15:22:37 UTC 2022
Yes, but I think it changes too little? I am still testing. Thank you! Ron
--
Ron Cohen
recohen3 at gmail.com
On Aug 10, 2022, 11:06 AM -0400, Matt Watkins <mattwatkinsuk at gmail.com>, wrote:
> Hi,
> the energy does change but in the SCF loop it is given with reduced number of figures
>
> (base) mattw at DESKTOP:~/NMR/nmr1$ grep 'Total energy:' *out
> Total energy: -23467.23741478025477
> (base) mattw at DESKTOP:~/NMR/nmr1$ cd madeorthogonal/
> (base) mattw at DESKTOP:~/NMR/nmr1/madeorthogonal$ grep 'Total energy:' *out
> Total energy: -23467.23741478026932
>
> You could test the orthogonal / nonorthogonal hypothesis on a smaller system! I suspect you are correct that there is an assumption in one of the operators that the box is orthogonal.
> Matt
>
> > On Wednesday, 10 August 2022 at 14:23:05 UTC+1 reco... at gmail.com wrote:
> > > This is too weird. I just ran across the strangest thing. I am trying to figure out why nmr is not working--I get things like at the bottom (see NMR). So I wanted to see if the problem was that the cell was not orthogonal, so I strained the cell to make it orthogonal without changing the positions of the atoms in the cell. It gave exactly the same energy as if periodic boundary conditions (PBC) are not being used!!
> > >
> > > CP2K| version string: CP2K version 2022.1 (Development Version)
> > > CP2K| source code revision number: git:2de0518
> > > CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm
> > > CP2K| a xsmm max_contr=4 plumed2 spglib mkl sirius libvori libbqb
> > >
> > >
> > > Unmodified:
> > > CELL_TOP| Volume [angstrom^3]: 1195.278954
> > > CELL_TOP| Vector a [angstrom 12.264 0.000 0.000 |a| = 12.263717
> > > CELL_TOP| Vector b [angstrom -0.012 12.207 0.000 |b| = 12.206735
> > > CELL_TOP| Vector c [angstrom 0.010 -0.018 7.985 |c| = 7.984530
> > > CELL_TOP| Angle (b,c), alpha [degree]: 90.131000
> > > CELL_TOP| Angle (a,c), beta [degree]: 89.925000
> > > CELL_TOP| Angle (a,b), gamma [degree]: 90.057000
> > > CELL_TOP| Numerically orthorhombic: NO
> > >
> > > 43 OT DIIS 0.15E+00 69.7 4.9884E-12 -23467.2374147803 1.09E-11
> > >
> > > *** SCF run converged in 43 steps ***
> > >
> > >
> > > Electronic density on regular grids: -1079.0687219005 530.9312780995
> > > Core density on regular grids: 1610.0000000000 0.0000000000
> > > Hard and soft densities (Lebedev): -8290.7114735740 -7759.7802260448
> > > Total Rho_soft + Rho1_hard - Rho1_soft -1609.9999694297
> > > Total charge density (r-space): 0.0000305703
> > > Total Rho_soft + Rho0_soft (g-space): 0.0000329359
> > >
> > > Overlap energy of the core charge distribution: 0.00000104541775
> > > Self energy of the core charge distribution: -14539.93646441583769
> > > Core Hamiltonian energy: -9218.15471874043033
> > > Hartree energy: 3922.43227166635324
> > > Exchange-correlation energy: -646.66529311302361
> > >
> > > GAPW| Exc from hard and soft atomic rho1: -1396.13990389988862
> > > GAPW| local Eh = 1 center integrals: -1588.77330732284054
> > >
> > > Total energy: -23467.23741478025477
> > >
> > > outer SCF iter = 1 RMS gradient = 0.50E-11 energy = -23467.2374147803
> > >
> > >
> > > Made orthogonal
> > > CELL_TOP| Volume [angstrom^3]: 1200.135541
> > > CELL_TOP| Vector a [angstrom 12.260 0.000 0.000 |a| = 12.260000
> > > CELL_TOP| Vector b [angstrom 0.000 12.260 0.000 |b| = 12.260000
> > > CELL_TOP| Vector c [angstrom 0.000 0.000 7.985 |c| = 7.984530
> > > CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
> > > CELL_TOP| Angle (a,c), beta [degree]: 90.000000
> > > CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
> > > CELL_TOP| Numerically orthorhombic: YES
> > >
> > > Note even volume is different
> > >
> > > 44 OT DIIS 0.15E+00 69.8 4.5499E-12 -23467.2374147803 -3.27E-11
> > > EXACT SAME AS ABOVE!
> > > *** SCF run converged in 44 steps ***
> > >
> > >
> > > Electronic density on regular grids: -1079.0687219005 530.9312780995
> > > Core density on regular grids: 1610.0000000000 0.0000000000
> > > Hard and soft densities (Lebedev): -8290.7115342968 -7759.7802867676
> > > Total Rho_soft + Rho1_hard - Rho1_soft -1609.9999694297
> > > Total charge density (r-space): 0.0000305703
> > > Total Rho_soft + Rho0_soft (g-space): 0.0000329359
> > >
> > > Overlap energy of the core charge distribution: 0.00000104541775
> > > Self energy of the core charge distribution: -14539.93646441583769
> > > Core Hamiltonian energy: -9218.15471874045579
> > > Hartree energy: 3922.43227166633824
> > > Exchange-correlation energy: -646.66529311301952
> > >
> > > GAPW| Exc from hard and soft atomic rho1: -1396.13990389988476
> > > GAPW| local Eh = 1 center integrals: -1588.77330732282644
> > >
> > > Total energy: -23467.23741478026932
> > >
> > > outer SCF iter = 1 RMS gradient = 0.45E-11 energy = -23467.2374147803
> > > outer SCF loop converged in 1 iterations or 44 steps
> > >
> > >
> > > Note both show
> > > POISSON| Solver PERIODIC
> > > POISSON| Periodicity XYZ
> > > in input .INC FILES
> > > PERIODIC XYZ FOR BOTH
> > > seems cell periodicity is not output?
> > >
> > > Any help appreciated! Files attached.
> > > ----NMR
> > > Shielding atom at atomic positions. # tensors printed 165
> > > 1O O 2.390434 2.226322 0.031347
> > > SIGMA from SOFT J
> > > XX = ********** XY = ********** XZ = **********
> > > YX = ********** YY = ********** YZ = **********
> > > ZX = ********** ZY = ********** ZZ = **********
> > > SIGMA from LOCAL J
> > > XX = -5315.3694 XY = ********** XZ = **********
> > > YX = 98.5820 YY = ********** YZ = **********
> > > ZX = 1884.0679 ZY = ********** ZZ = **********
> > > SIGMA TOTAL
> > > XX = ********** XY = ********** XZ = **********
> > > YX = ********** YY = ********** YZ = **********
> > > ZX = ********** ZY = ********** ZZ = **********
> > > ISOTROPY = ************ ANISOTROPY = ************
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