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.<div><br></div><div>Ron</div><div><br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, August 10, 2022 at 11:22:50 AM UTC-4 Ronald Cohen wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div>
<div name="messageBodySection">
<div dir="auto"><span style="font-size:12px">Yes, but I think it changes too little? I am still testing. Thank you! Ron</span><span style="font-size:12px"><br></span></div>
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Ron Cohen<br>
<a href data-email-masked rel="nofollow">reco...@gmail.com</a><br></div>
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<div name="messageReplySection"></div></div><div><div name="messageReplySection">On Aug 10, 2022, 11:06 AM -0400, Matt Watkins <<a href data-email-masked rel="nofollow">mattwa...@gmail.com</a>>, wrote:<br>
</div></div><div><div name="messageReplySection"><blockquote type="cite" style="border-left-color:grey;border-left-width:thin;border-left-style:solid;margin:5px 5px;padding-left:10px">Hi,
<div>the energy does change but in the SCF loop it is given with reduced number of figures</div>
<div><br></div>
<div>(base) mattw@DESKTOP:~/NMR/nmr1$ grep 'Total energy:' *out<br>
Total energy: -23467.23741478025477<br>
(base) mattw@DESKTOP:~/NMR/nmr1$ cd madeorthogonal/<br>
(base) mattw@DESKTOP:~/NMR/nmr1/madeorthogonal$ grep 'Total energy:' *out<br>
Total energy: -23467.23741478026932<br>
<br></div>
<div>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.</div>
<div>Matt</div>
<div><br></div>
<div class="gmail_quote">
<div dir="auto" class="gmail_attr">On Wednesday, 10 August 2022 at 14:23:05 UTC+1 <a href data-email-masked rel="nofollow">reco...@gmail.com</a> wrote:<br></div>
<blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">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!!
<div><br></div>
<div>CP2K| version string: CP2K version 2022.1 (Development Version)<br>
CP2K| source code revision number: git:2de0518<br>
CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm<br>
CP2K| a xsmm max_contr=4 plumed2 spglib mkl sirius libvori libbqb<br></div>
<div><br></div>
<div><br></div>
<div><b>Unmodified:</b></div>
<div>CELL_TOP| Volume [angstrom^3]: 1195.278954<br>
CELL_TOP| Vector a [angstrom 12.264 0.000 0.000 |a| = 12.263717<br>
CELL_TOP| Vector b [angstrom -0.012 12.207 0.000 |b| = 12.206735<br>
CELL_TOP| Vector c [angstrom 0.010 -0.018 7.985 |c| = 7.984530<br>
CELL_TOP| Angle (b,c), alpha [degree]: 90.131000<br>
CELL_TOP| Angle (a,c), beta [degree]: 89.925000<br>
CELL_TOP| Angle (a,b), gamma [degree]: 90.057000<br>
CELL_TOP| Numerically orthorhombic: NO<br>
<br></div>
<div> 43 OT DIIS 0.15E+00 69.7 4.9884E-12 <font color="#FF0000"> <b>-23467.2374147803</b></font> 1.09E-11<br>
<br>
*** SCF run converged in 43 steps ***<br>
<br>
<br>
Electronic density on regular grids: -1079.0687219005 530.<a href="tel:(931)%20278-0995" value="+19312780995" rel="nofollow" target="_blank">9312780995</a><br>
Core density on regular grids: 1610.0000000000 0.0000000000<br>
Hard and soft densities (Lebedev): -8290.7114735740 -7759.<a href="tel:(780)%20226-0448" value="+17802260448" rel="nofollow" target="_blank">7802260448</a><br>
Total Rho_soft + Rho1_hard - Rho1_soft -1609.9999694297<br>
Total charge density (r-space): 0.0000305703<br>
Total Rho_soft + Rho0_soft (g-space): 0.0000329359<br>
<br>
Overlap energy of the core charge distribution: 0.00000104541775<br>
Self energy of the core charge distribution: -14539.93646441583769<br>
Core Hamiltonian energy: -9218.15471874043033<br>
Hartree energy: 3922.43227166635324<br>
Exchange-correlation energy: -646.66529311302361<br>
<br>
GAPW| Exc from hard and soft atomic rho1: -1396.13990389988862<br>
GAPW| local Eh = 1 center integrals: -1588.77330732284054<br>
<br>
Total energy: -23467.23741478025477<br>
<br>
outer SCF iter = 1 RMS gradient = 0.50E-11 energy = -23467.2374147803<br></div>
<div>
<div><br></div>
<div><b><br></b></div>
<div><b>Made orthogonal</b></div>
<div>CELL_TOP| Volume [angstrom^3]: 1200.135541<br>
CELL_TOP| Vector a [angstrom 12.260 0.000 0.000 |a| = 12.260000<br>
CELL_TOP| Vector b [angstrom 0.000 12.260 0.000 |b| = 12.260000<br>
CELL_TOP| Vector c [angstrom 0.000 0.000 7.985 |c| = 7.984530<br>
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000<br>
CELL_TOP| Angle (a,c), beta [degree]: 90.000000<br>
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000<br>
CELL_TOP| Numerically orthorhombic: YES<br></div>
<div><b><br></b></div>
<div><b>Note even volume is different</b></div>
<div><br></div>
<div> 44 OT DIIS 0.15E+00 69.8 4.5499E-12 <b> <font color="#FF0000">-23467.2374147803</font></b> -3.27E-11<br>
<font color="#FF0000">EXACT SAME AS ABOVE!</font><br>
*** SCF run converged in 44 steps ***<br>
<br>
<br>
Electronic density on regular grids: -1079.0687219005 530.<a href="tel:(931)%20278-0995" value="+19312780995" rel="nofollow" target="_blank">9312780995</a><br>
Core density on regular grids: 1610.0000000000 0.0000000000<br>
Hard and soft densities (Lebedev): -8290.7115342968 -7759.<a href="tel:(780)%20286-7676" value="+17802867676" rel="nofollow" target="_blank">7802867676</a><br>
Total Rho_soft + Rho1_hard - Rho1_soft -1609.9999694297<br>
Total charge density (r-space): 0.0000305703<br>
Total Rho_soft + Rho0_soft (g-space): 0.0000329359<br>
<br>
Overlap energy of the core charge distribution: 0.00000104541775<br>
Self energy of the core charge distribution: -14539.93646441583769<br>
Core Hamiltonian energy: -9218.15471874045579<br>
Hartree energy: 3922.43227166633824<br>
Exchange-correlation energy: -646.66529311301952<br>
<br>
GAPW| Exc from hard and soft atomic rho1: -1396.13990389988476<br>
GAPW| local Eh = 1 center integrals: -1588.77330732282644<br>
<br>
Total energy: -23467.23741478026932<br>
<br>
outer SCF iter = 1 RMS gradient = 0.45E-11 energy = -23467.2374147803<br>
outer SCF loop converged in 1 iterations or 44 steps<br></div>
<div><br></div>
<div><br></div>
<div>Note both show</div>
<div>POISSON| Solver PERIODIC<br>
POISSON| Periodicity XYZ<br></div>
<div>in input .INC FILES</div>
<div> PERIODIC XYZ FOR BOTH<br></div>
<div>seems cell periodicity is not output?</div>
<div><br></div>
<div>Any help appreciated! Files attached.</div>
<div>----NMR<br>
<div>
<p>Shielding atom at atomic positions. # tensors printed 165</p>
<p>1O O 2.390434 2.226322 0.031347</p>
<p>SIGMA from SOFT J</p>
<p>XX = ********** XY = ********** XZ = **********</p>
<p>YX = ********** YY = ********** YZ = **********</p>
<p>ZX = ********** ZY = ********** ZZ = **********</p>
<p>SIGMA from LOCAL J</p>
<p>XX = -5315.3694 XY = ********** XZ = **********</p>
<p>YX = 98.5820 YY = ********** YZ = **********</p>
<p>ZX = 1884.0679 ZY = ********** ZZ = **********</p>
<p>SIGMA TOTAL</p>
<p>XX = ********** XY = ********** XZ = **********</p>
<p>YX = ********** YY = ********** YZ = **********</p>
<p>ZX = ********** ZY = ********** ZZ = **********</p>
<p>ISOTROPY = ************ ANISOTROPY = ************</p>
</div>
</div>
</div>
</blockquote>
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