[CP2K-user] [CP2K:17458] Re: orthogonal lattice gives same exact energy as strained--PBC being applied?
Matt Watkins
mattwatkinsuk at gmail.com
Wed Aug 10 15:06:03 UTC 2022
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 <(931)%20278-0995>
> Core density on regular grids: 1610.0000000000
> 0.0000000000
> Hard and soft densities (Lebedev): -8290.7114735740 -7759.
> 7802260448 <(780)%20226-0448>
> 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 <(931)%20278-0995>
> Core density on regular grids: 1610.0000000000
> 0.0000000000
> Hard and soft densities (Lebedev): -8290.7115342968 -7759.
> 7802867676 <(780)%20286-7676>
> 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 = ************
>
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/03620e07-5d80-48e6-9213-c77c2f76cc9fn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220810/a115adfd/attachment-0001.htm>
More information about the CP2K-user
mailing list