[CP2K-user] [CP2K:17454] orthogonal lattice gives same exact energy as strained--PBC being applied?
Ronald Cohen
recohen3 at gmail.com
Wed Aug 10 13:23:05 UTC 2022
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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