[CP2K-user] [CP2K:17462] Re: orthogonal lattice gives same exact energy as strained--PBC being applied?
Ronald Cohen
recohen3 at gmail.com
Thu Aug 11 11:53:26 UTC 2022
BTW The problems I have been having with NMR seem to be related to the
basis sets. I was using the pcSseg basis sets, which seems to work fine for
molecules, but was getting huge unphysical chemical shifts for periodic
crystals (*****). When I switched to EMSL 6-31G** I am getting reasonable
numbers.
Ron
On Wednesday, August 10, 2022 at 11:22:50 AM UTC-4 Ronald Cohen wrote:
> Yes, but I think it changes too little? I am still testing. Thank you! Ron
>
> --
> Ron Cohen
> reco... at gmail.com
> On Aug 10, 2022, 11:06 AM -0400, Matt Watkins <mattwa... 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 <(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 = ************
>>
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