<div dir="ltr">Dear Matthias,<div><br></div><div>Thanks for your reply, it also explains why no error occurs when I remove the KPOINTS setting. For my other question, is it ok to repeat two BASIS_SET_FILE_NAME parameters there, and can you kindly help me check if my input is ok for DFT+U calculations? Thanks for your kind help.</div><div><br></div><div>Regards,</div><div>Jiapeng<br><br>On Thursday, November 21, 2019 at 9:18:09 PM UTC+8, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">
<div lang="EN-US" link="blue" vlink="purple">
<div>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">The error message is quite clear. You selected a combination of input options/methods which is not available with cp2k 5.1, e.g. k points are not
implemented for DFT+U and there might be other options that are not implemented with k points, too. That’s also the case for the current cp2k development version.</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="r71YHGK5BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="r71YHGK5BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>>
<b>On Behalf Of </b>Jiapeng Liu<br>
<b>Sent:</b> Donnerstag, 21. November 2019 12:51<br>
<b>To:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="r71YHGK5BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:12523] DFT+U calculation with KPOINTS</span></p>
<p class="MsoNormal"> </p>
<div>
<p class="MsoNormal">Dear CP2K users,</p>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<p class="MsoNormal">I would like to perform a DFT+U calculation with LaFeO3 perovskite. However, I have met the following error for KPOINTS setting and I am not sure where is the problem from. Could you kindly help me with this? It would be significantly appreciated
for your help.</p>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<p class="MsoNormal">Another question is that is it ok to set two BASIS_SET_FILE_NAME within one input file, as I checked that there is no basis set for La in the BASIS_MOLOPT file.</p>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<p class="MsoNormal">For your reference, I run this calculation on my laptop with cp2k.popt version 5.1. I also attach the input file here for your information. Thanks.</p>
</div>
<div>
<p class="MsoNormal"><img width="320" height="236" style="width:3.3333in;min-height:2.4583in" src="https://groups.google.com/group/cp2k/attach/4b9621c58bdaf/image002.png?part=0.1&view=1&authuser=0" alt="WeChat Screenshot_20191121194541.png"></p>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<div>
<p class="MsoNormal">!*************************<wbr>GLOBAL SETTINGS**********************<wbr>************</p>
</div>
<div>
<p class="MsoNormal">&GLOBAL</p>
</div>
<div>
<p class="MsoNormal"> PRINT_LEVEL LOW</p>
</div>
<div>
<p class="MsoNormal"> PROJECT_NAME lfo_rlx</p>
</div>
<div>
<p class="MsoNormal"> RUN_TYPE CELL_OPT</p>
</div>
<div>
<p class="MsoNormal"> SAVE_MEM T</p>
</div>
<div>
<p class="MsoNormal">&END GLOBAL</p>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<p class="MsoNormal">!*************************<wbr>MOTION SETTINGS**********************<wbr>************</p>
</div>
<div>
<p class="MsoNormal">&MOTION</p>
</div>
<div>
<p class="MsoNormal"> &CELL_OPT</p>
</div>
<div>
<p class="MsoNormal"> OPTIMIZER LBFGS</p>
</div>
<div>
<p class="MsoNormal"> TYPE DIRECT_CELL_OPT</p>
</div>
<div>
<p class="MsoNormal"> &END CELL_OPT</p>
</div>
<div>
<p class="MsoNormal">&END MOTION</p>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<p class="MsoNormal">!************************<wbr>FORCE_EVAL SETTINGS**********************<wbr>**********</p>
</div>
<div>
<p class="MsoNormal">&FORCE_EVAL</p>
</div>
<div>
<p class="MsoNormal"> STRESS_TENSOR ANALYTICAL</p>
</div>
<div>
<p class="MsoNormal"> METHOD QS</p>
</div>
<div>
<p class="MsoNormal">!********************FORCE_<wbr>EVAL -> DFT SETTINGS**********************<wbr>*******</p>
</div>
<div>
<p class="MsoNormal"> &DFT</p>
</div>
<div>
<p class="MsoNormal"> BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL</p>
</div>
<div>
<p class="MsoNormal"> BASIS_SET_FILE_NAME BASIS_MOLOPT</p>
</div>
<div>
<p class="MsoNormal"> POTENTIAL_FILE_NAME GTH_POTENTIALS</p>
</div>
<div>
<p class="MsoNormal"> UKS T</p>
</div>
<div>
<p class="MsoNormal"> CHARGE 0</p>
</div>
<div>
<p class="MsoNormal"> PLUS_U_METHOD MULLIKEN</p>
</div>
<div>
<p class="MsoNormal">!****************FORCE_EVAL -> DFT -> SCF SETTINGS**********************<wbr>****</p>
</div>
<div>
<p class="MsoNormal"> &SCF</p>
</div>
<div>
<p class="MsoNormal"> ADDED_MOS 100</p>
</div>
<div>
<p class="MsoNormal"> MAX_SCF 200</p>
</div>
<div>
<p class="MsoNormal"> EPS_SCF 1.0E-6</p>
</div>
<div>
<p class="MsoNormal"> SCF_GUESS RESTART</p>
</div>
<div>
<p class="MsoNormal"> &DIAGONALIZATION T</p>
</div>
<div>
<p class="MsoNormal"> ALGORITHM STANDARD</p>
</div>
<div>
<p class="MsoNormal"> &END DIAGONALIZATION</p>
</div>
<div>
<p class="MsoNormal"> &OUTER_SCF</p>
</div>
<div>
<p class="MsoNormal"> EPS_SCF 1.0E-5</p>
</div>
<div>
<p class="MsoNormal"> MAX_SCF 5</p>
</div>
<div>
<p class="MsoNormal"> &END OUTER_SCF</p>
</div>
<div>
<p class="MsoNormal"> &SMEAR T</p>
</div>
<div>
<p class="MsoNormal"> METHOD FERMI_DIRAC</p>
</div>
<div>
<p class="MsoNormal"> ELECTRONIC_TEMPERATURE [K] 300</p>
</div>
<div>
<p class="MsoNormal"> &END SMEAR</p>
</div>
<div>
<p class="MsoNormal"> &MIXING T</p>
</div>
<div>
<p class="MsoNormal"> METHOD PULAY_MIXING</p>
</div>
<div>
<p class="MsoNormal"> ALPHA 0.1</p>
</div>
<div>
<p class="MsoNormal"> BETA [bohr^-1] 0.001</p>
</div>
<div>
<p class="MsoNormal"> NMIXING 5</p>
</div>
<div>
<p class="MsoNormal"> NBUFFER 8</p>
</div>
<div>
<p class="MsoNormal"> &END MIXING</p>
</div>
<div>
<p class="MsoNormal"> &END SCF</p>
</div>
<div>
<p class="MsoNormal">!****************FORCE_EVAL -> DFT -> QS SETTINGS**********************<wbr>*****</p>
</div>
<div>
<p class="MsoNormal"> &QS</p>
</div>
<div>
<p class="MsoNormal"> EPS_DEFAULT 1.0E-12</p>
</div>
<div>
<p class="MsoNormal"> EXTRAPOLATION USE_GUESS</p>
</div>
<div>
<p class="MsoNormal"> METHOD GAPW</p>
</div>
<div>
<p class="MsoNormal"> &END QS</p>
</div>
<div>
<p class="MsoNormal">!***************FORCE_EVAL -> DFT -> GRID SETTINGS**********************<wbr>****</p>
</div>
<div>
<p class="MsoNormal"> &MGRID</p>
</div>
<div>
<p class="MsoNormal"> NGRIDS 5</p>
</div>
<div>
<p class="MsoNormal"> CUTOFF [Ry] 600</p>
</div>
<div>
<p class="MsoNormal"> REL_CUTOFF [Ry] 60</p>
</div>
<div>
<p class="MsoNormal"> &END MGRID</p>
</div>
<div>
<p class="MsoNormal">!*****************FORCE_EVAL -> DFT -> XC SETTINGS**********************<wbr>****</p>
</div>
<div>
<p class="MsoNormal"> &XC</p>
</div>
<div>
<p class="MsoNormal"> FUNCTIONAL_ROUTINE NEW</p>
</div>
<div>
<p class="MsoNormal"> &XC_FUNCTIONAL PBE</p>
</div>
<div>
<p class="MsoNormal"> &END XC_FUNCTIONAL</p>
</div>
<div>
<p class="MsoNormal"> &END XC</p>
</div>
<div>
<p class="MsoNormal">!***************FORCE_EVAL -> DFT -> POISSON SETTINGS**********************<wbr>**</p>
</div>
<div>
<p class="MsoNormal"> &POISSON</p>
</div>
<div>
<p class="MsoNormal"> POISSON_SOLVER PERIODIC</p>
</div>
<div>
<p class="MsoNormal"> PERIODIC XYZ</p>
</div>
<div>
<p class="MsoNormal"> &END POISSON</p>
</div>
<div>
<p class="MsoNormal">!***************FORCE_EVAL -> DFT -> KPOINTS SETTINGS**********************<wbr>**</p>
</div>
<div>
<p class="MsoNormal"> &KPOINTS</p>
</div>
<div>
<p class="MsoNormal"> SCHEME MONKHORST-PACK 2 2 2</p>
</div>
<div>
<p class="MsoNormal"> FULL_GRID .TRUE.</p>
</div>
<div>
<p class="MsoNormal"> &END KPOINTS</p>
</div>
<div>
<p class="MsoNormal"> &END DFT</p>
</div>
<div>
<p class="MsoNormal">!********************FORCE_<wbr>EVAL -> SUBSYS SETTINGS**********************<wbr>*****</p>
</div>
<div>
<p class="MsoNormal"> &SUBSYS</p>
</div>
<div>
<p class="MsoNormal"> &CELL</p>
</div>
<div>
<p class="MsoNormal"> ABC [angstrom] 7.91435 7.91435 7.91435</p>
</div>
<div>
<p class="MsoNormal"> ALPHA_BETA_GAMMA [deg] 90 90 90</p>
</div>
<div>
<p class="MsoNormal"> PERIODIC XYZ</p>
</div>
<div>
<p class="MsoNormal"> &END CELL</p>
</div>
<div>
<p class="MsoNormal"> &KIND La</p>
</div>
<div>
<p class="MsoNormal"> ELEMENT La</p>
</div>
<div>
<p class="MsoNormal"> BASIS_SET DZVP-MOLOPT-SR-GTH</p>
</div>
<div>
<p class="MsoNormal"> POTENTIAL GTH-PBE-q11</p>
</div>
<div>
<p class="MsoNormal"> &END KIND</p>
</div>
<div>
<p class="MsoNormal"> &KIND Fe</p>
</div>
<div>
<p class="MsoNormal"> ELEMENT Fe</p>
</div>
<div>
<p class="MsoNormal"> BASIS_SET DZVP-MOLOPT-SR-GTH</p>
</div>
<div>
<p class="MsoNormal"> POTENTIAL GTH-PBE-q16</p>
</div>
<div>
<p class="MsoNormal"> MAGNETIZATION 2.0</p>
</div>
<div>
<p class="MsoNormal"> &DFT_PLUS_U T</p>
</div>
<div>
<p class="MsoNormal"> L 2</p>
</div>
<div>
<p class="MsoNormal"> U_MINUS_J [eV] 5.3</p>
</div>
<div>
<p class="MsoNormal"> &END DFT_PLUS_U</p>
</div>
<div>
<p class="MsoNormal"> &END KIND</p>
</div>
<div>
<p class="MsoNormal"> &KIND O</p>
</div>
<div>
<p class="MsoNormal"> ELEMENT O</p>
</div>
<div>
<p class="MsoNormal"> BASIS_SET DZVP-MOLOPT-SR-GTH</p>
</div>
<div>
<p class="MsoNormal"> POTENTIAL GTH-PBE-q6</p>
</div>
<div>
<p class="MsoNormal"> &END KIND</p>
</div>
<div>
<p class="MsoNormal"> &TOPOLOGY</p>
</div>
<div>
<p class="MsoNormal"> COORD_FILE_NAME <a href="http://lfo_222.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Flfo_222.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF3ratHQd3cXEfy2x19r2sn_SzGCA';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Flfo_222.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF3ratHQd3cXEfy2x19r2sn_SzGCA';return true;">lfo_222.xyz</a></p>
</div>
<div>
<p class="MsoNormal"> COORD_FILE_FORMAT XYZ</p>
</div>
<div>
<p class="MsoNormal"> &END TOPOLOGY</p>
</div>
<div>
<p class="MsoNormal"> &END SUBSYS</p>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<p class="MsoNormal">!********************FORCE_<wbr>EVAL -> PRINT SETTINGS**********************<wbr>******</p>
</div>
<div>
<p class="MsoNormal"> &PRINT</p>
</div>
<div>
<p class="MsoNormal"> &FORCES ON</p>
</div>
<div>
<p class="MsoNormal"> &END FORCES</p>
</div>
<div>
<p class="MsoNormal"> &END PRINT</p>
</div>
<div>
<p class="MsoNormal">&END FORCE_EVAL</p>
</div>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
</div>
<p class="MsoNormal">-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to
<a href="javascript:" target="_blank" gdf-obfuscated-mailto="r71YHGK5BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/e04738a1-a645-4c6a-9fe0-f28c222fb0f7%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/e04738a1-a645-4c6a-9fe0-f28c222fb0f7%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/e04738a1-a645-4c6a-9fe0-f28c222fb0f7%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">
https://groups.google.com/d/<wbr>msgid/cp2k/e04738a1-a645-4c6a-<wbr>9fe0-f28c222fb0f7%<wbr>40googlegroups.com</a>.</p>
</div>
</div>
</blockquote></div></div>