Thank you so much for the suggestions. I have not been able to find a difference that explains why one basis set works for nmr and another does not. They all seem to work for molecules like TMS. Again, I have been trying EMSL 6-31G** which seems to give reasonable results for everything, and pcSseg-3, pcSseg-2, and x2c-tavpall-s.1 which do not. However, they all give similar PDOS and energies. They do differ in which states are included in the Soft GAPW set, but that seems is not unexpected.<div><br></div><div>Some sample results of the tests for a 6 atom cell of ice X (H2O) at high pressure. It has a cubic cell.</div><div><br></div><div>O </div><div><div><b>x2c-tavpall-s.1</b>></div><div>Total energy: -153.2775234508810</div><div> cat *pdos</div><div># Projected DOS for atomic kind O at iteration step i = 0, E(Fermi) = 0.248490 a.u.</div><div># MO Eigenvalue [a.u.] Occupation s p d f</div><div> 1 -18.366065 2.000000 0.99890162 0.00000737 0.00000010 0.00000310</div><div> 2 -18.259142 2.000000 0.99916313 0.00000579 0.00000098 0.00000170</div><div> 3 -0.627219 2.000000 0.43501495 0.00064038 0.00014477 0.00055218</div><div> 4 -0.335410 2.000000 0.78411097 0.00655622 0.00016477 0.00049770</div><div> 5 -0.063359 2.000000 0.00569524 0.71262321 0.00810277 0.00102167</div><div> 6 -0.047443 2.000000 0.00000000 0.71521699 0.00653835 0.00082817</div><div> 7 -0.047443 2.000000 0.00000000 0.71521699 0.00653835 0.00082817</div><div> 8 0.235229 2.000000 0.00097929 0.82612193 0.00387274 0.00042107</div><div> 9 0.248490 2.000000 0.00000000 0.87600716 0.00171687 0.00032413</div><div> 10 0.248490 2.000000 0.00000000 0.87600716 0.00171687 0.00032413</div></div><div><div># Projected DOS for atomic kind H at iteration step i = 0, E(Fermi) = 0.248490 a.u.</div><div># MO Eigenvalue [a.u.] Occupation s p</div><div> 1 -18.366065 2.000000 0.00095690 0.00013090</div><div> 2 -18.259142 2.000000 0.00079274 0.00003566</div><div> 3 -0.627219 2.000000 0.54707105 0.01657667</div><div> 4 -0.335410 2.000000 0.03624861 0.17242172</div><div> 5 -0.063359 2.000000 0.26420001 0.00835710</div><div> 6 -0.047443 2.000000 0.26557542 0.01184108</div><div> 7 -0.047443 2.000000 0.26557542 0.01184108</div><div> 8 0.235229 2.000000 0.00750535 0.16109963</div><div> 9 0.248490 2.000000 0.00314739 0.11880444</div><div> 10 0.248490 2.000000 0.00314739 0.11880444</div></div><div><br></div><div><div><b>EMSL 6-31G**</b></div><div>Total energy: -153.17163103454254</div><div><br></div><div># Projected DOS for atomic kind O at iteration step i = 0, E(Fermi) = 0.258425 a.u.<br></div><div># MO Eigenvalue [a.u.] Occupation s p d</div><div> 1 -18.391769 2.000000 0.99911933 0.00000095 0.00000011</div><div> 2 -18.287838 2.000000 0.99931300 0.00000016 0.00000091</div><div> 3 -0.621948 2.000000 0.46425916 0.00050230 0.00011727</div><div> 4 -0.330907 2.000000 0.85874910 0.00580413 0.00013641</div><div> 5 -0.055743 2.000000 0.00664550 0.71507112 0.00712147</div><div> 6 -0.039314 2.000000 0.00000000 0.72193723 0.00526740</div><div> 7 -0.039314 2.000000 0.00000000 0.72193723 0.00526740</div><div> 8 0.243824 2.000000 0.00090864 0.86122143 0.00339013</div><div> 9 0.258425 2.000000 0.00000000 0.90746434 0.00061255</div><div> 10 0.258425 2.000000 0.00000000 0.90746434 0.00061255</div></div><div><div># Projected DOS for atomic kind H at iteration step i = 0, E(Fermi) = 0.258425 a.u.</div><div># MO Eigenvalue [a.u.] Occupation s p</div><div> 1 -18.391769 2.000000 0.00086680 0.00001282</div><div> 2 -18.287838 2.000000 0.00065225 0.00003368</div><div> 3 -0.621948 2.000000 0.52448247 0.01063880</div><div> 4 -0.330907 2.000000 0.03064083 0.10466953</div><div> 5 -0.055743 2.000000 0.26540735 0.00575456</div><div> 6 -0.039314 2.000000 0.26249598 0.01029939</div><div> 7 -0.039314 2.000000 0.26249598 0.01029939</div><div> 8 0.243824 2.000000 0.00792147 0.12655833</div><div> 9 0.258425 2.000000 0.00392651 0.08799661</div><div> 10 0.258425 2.000000 0.00392651 0.08799661</div></div><div><br></div><div>So those are similar, <b>but for the NMR shifts:</b></div><div><b>x2c-tavpall-s.1</b><br></div><div>Shielding atom at atomic positions. # tensors printed 6 <br> 1O O 0.000000 0.000000 0.000000<br> SIGMA from SOFT J<br> XX = 25520.4169 XY = -9631.0091 XZ = -9479.0517<br> YX = -9639.7596 YY = 25609.1113 YZ = -9614.6107<br> ZX = -9671.1728 ZY = -9507.2257 ZZ = 25776.7155<br> SIGMA from LOCAL J<br> XX = -1651.2810 XY = 747.3953 XZ = 737.5936<br> YX = 410.9983 YY = -1647.5841 YZ = 710.1340<br> ZX = 412.4832 ZY = 729.2310 ZZ = -1702.0936<br> SIGMA TOTAL<br> XX = 23858.3300 XY = -8905.9700 XZ = -8764.3298<br> YX = -9252.3112 YY = 23949.7063 YZ = -8927.6288<br> ZX = -9282.5714 ZY = -8801.8203 ZZ = 24064.7122<br> <b> ISOTROPY = 23957.5828 ANISOTROPY = 13597.1974</b><br></div><div> 2H H 1.221236 1.221236 1.221236<br> SIGMA from SOFT J<br> XX = 7106.0609 XY = -2398.1745 XZ = -2394.6978<br> YX = -2400.3592 YY = 7110.2761 YZ = -2395.4492<br> ZX = -2406.3554 ZY = -2410.7282 ZZ = 7097.8572<br> SIGMA from LOCAL J<br> XX = 7.7628 XY = -6.4796 XZ = -6.3556<br> YX = -8.0445 YY = 8.8412 YZ = -5.1384<br> ZX = -8.9021 ZY = -6.2532 ZZ = 7.3640<br> SIGMA TOTAL<br> XX = 7103.0178 XY = -2427.0102 XZ = -2423.9251<br> YX = -2431.9536 YY = 7107.2965 YZ = -2423.7397<br> ZX = -2439.1393 ZY = -2440.8070 ZZ = 7095.3116<br> <b> ISOTROPY = 7101.8753 ANISOTROPY = 3650.1793</b><br></div><div><b><br></b></div><div><b>EMSL 6-31G**</b></div><div>Shielding atom at atomic positions. # tensors printed 6 <br> 1O O 0.000000 0.000000 0.000000<br> SIGMA from SOFT J<br> XX = 255.4334 XY = 31.8292 XZ = 31.8290<br> YX = 31.8292 YY = 255.4334 YZ = 31.8288<br> ZX = 31.8290 ZY = 31.8293 ZZ = 255.4335<br> SIGMA from LOCAL J<br> XX = 198.7708 XY = -5.8487 XZ = -5.8488<br> YX = -3.9238 YY = 198.7708 YZ = -5.8489<br> ZX = -3.9238 ZY = -5.8486 ZZ = 198.7709<br> SIGMA TOTAL<br> XX = 461.5226 XY = 24.0795 XZ = 24.0793<br> YX = 26.0044 YY = 461.5227 YZ = 24.0789<br> ZX = 26.0042 ZY = 24.0797 ZZ = 461.5227<br> <b> ISOTROPY = 461.5227 ANISOTROPY = 74.1672</b><br> 2H H 1.221236 1.221236 1.221236<br> SIGMA from SOFT J<br> XX = 1.0927 XY = -6.7369 XZ = -6.7370<br> YX = -6.7370 YY = 1.0927 YZ = -6.7370<br> ZX = -6.7369 ZY = -6.7370 ZZ = 1.0927<br> SIGMA from LOCAL J<br> XX = 2.5894 XY = -1.0185 XZ = -1.0185<br> YX = -2.3805 YY = 2.5894 YZ = -1.0185<br> ZX = -2.3805 ZY = -1.0185 ZZ = 2.5894<br> SIGMA TOTAL<br> XX = 11.0005 XY = -9.6564 XZ = -9.6565<br> YX = -11.0185 YY = 11.0005 YZ = -9.6565<br> ZX = -11.0185 ZY = -9.6565 ZZ = 11.0005<br> <b> ISOTROPY = 11.0005 ANISOTROPY = 15.8518</b><br></div><div><b><br></b></div><div><b>Any suggestions are appreciated!</b></div><div><b><br></b></div><div><b>Sincerely,</b></div><div><b><br></b></div><div><b>Ron</b></div><div><b><br></b></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, August 12, 2022 at 4:11:27 AM UTC-4 Marcella Iannuzzi 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;">Dear Ron<div><br></div><div>Could you check the ground state electronic structure with the different basis sets? </div><div>For instance PDOS, population etc. Are they different? </div><div>You could also check and compare the localisation and the position of the Wannier centres with the different basis sets. </div><div>Best </div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, August 11, 2022 at 9:27:43 PM UTC+2 <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">I am reposting this with a proper subject from conversation"REFTRAJ for LINRES".<div>When I use the EMSL 6-31G** basis sets I get reasonable nmr shifts, but with basis sets that are supposed to be optimal for nmr from <a href="http://basissetexchange.org" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://basissetexchange.org&source=gmail&ust=1660767046325000&usg=AOvVaw0sdrMazgNsmF9uIxp5Hglv">basissetexchange.org</a> like pcSseg and x2c-tavpall-s.1 I get crazy huge NMR shifts (printed as ****). It is not a cut off issue because results change little doubling the cutoff from 100 to 200 Ryd.</div><div><br></div>Is there an issue with what basis sets are supported, or is there a problem with the cp2k formats from <a href="http://www.basissetexchange.org" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://www.basissetexchange.org&source=gmail&ust=1660767046326000&usg=AOvVaw1nGxW1lcT8RZgjVxbLVFCE">www.basissetexchange.org</a>?<div><br>There are no error messages.<br></div><div><br></div><div>Thanks for any help.</div><div><br></div><div>Sincerely,</div><div><br></div><div>Ron</div><div><br></div></blockquote></div></blockquote></div>
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