<div dir="ltr">Dear Matthias,<div><br></div><div>Thank you very much. I used a larger cell and it converged successfully. May I ask you another question that is it possible to use CP2K to conduct a small cell calculation with no KPOINTS as in my previous case. Since I run the test in my desktop, too many atoms are not manageable. Thank you.</div><div><br></div><div>Regards,</div><div>Jiapeng<br><br>On Monday, November 25, 2019 at 1:00:08 AM 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="DE" link="blue" vlink="purple"> <div> <p class="MsoNormal"><span lang="EN-GB">Hi</span></p> <p class="MsoNormal"><span lang="EN-GB"> </span></p> <p class="MsoNormal"><span lang="EN-GB">That result is not a surprise, since you did not follow my first and most important suggestion which was to employ multiple unit cells.</span></p> <p class="MsoNormal"><span lang="EN-GB"> </span></p> <p class="MsoNormal"><span>Matthias</span></p> <p class="MsoNormal"><span> </span></p> <p class="MsoNormal"><b>Von:</b> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="_HCJ1zyxBQAJ" 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="_HCJ1zyxBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> <b> Im Auftrag von </b>Jiapeng Liu<br> <b>Gesendet:</b> Sonntag, 24. <span lang="EN-GB">November 2019 15:42<br> <b>An:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="_HCJ1zyxBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><br> <b>Betreff:</b> Re: [CP2K:12534] Unable to converge for perovskite calculation</span></p> <p class="MsoNormal"><span lang="EN-GB"> </span></p> <div> <p class="MsoNormal"><span lang="EN-GB">Dear Matthias,</span></p> <div> <p class="MsoNormal"><span lang="EN-GB"> </span></p> </div> <div> <p class="MsoNormal"><span lang="EN-GB">Thank you for your reply. I tried with higher smearing temperature (600K) together with the default GPW method, the scf calculation accelerates with a short time. However, the scf still does not converge and the energy does not decrease monotonically. The energy just oscillates. I am not sure if this is normal? Also, does higher smearing temperature (600K) affect the final energy? Thank you.</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-GB"><br> On Friday, November 22, 2019 at 4:47:13 PM UTC+8, Matthias Krack wrote:</span></p> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> <p class="MsoNormal"><span lang="EN-GB" style="color:#1f497d">Hi</span><span lang="EN-US"></span></p> <p class="MsoNormal"><span lang="EN-GB" style="color:#1f497d"> </span><span lang="EN-US"></span></p> <p class="MsoNormal"><span lang="EN-GB" style="color:#1f497d">Without k points you will need a larger simulation cell, i.e. multiple unit cells, e.g. 4x4x2. A larger electronic temperature for the smearing might also help initially. With a larger cutoff, it might also be possible to use the default GPW method instead of GAPW in the beginning. </span><span lang="EN-US"></span></p> <p class="MsoNormal"><span lang="EN-GB" style="color:#1f497d"> </span><span lang="EN-US"></span></p> <p class="MsoNormal"><span lang="EN-GB" style="color:#1f497d">Matthias</span><span lang="EN-US"></span></p> <p class="MsoNormal"><span lang="EN-GB" style="color:#1f497d"> </span><span lang="EN-US"></span></p> <p class="MsoNormal"><b><span lang="EN-US">From:</span></b><span lang="EN-US"> </span><a><span lang="EN-US">c...@googlegroups.com</span></a><span lang="EN-US"> <</span><a><span lang="EN-US">c...@googlegroups.com</span></a><span lang="EN-US">> <b>On Behalf Of </b>Jiapeng Liu<br> <b>Sent:</b> Freitag, 22. November 2019 01:47<br> <b>To:</b> cp2k <</span><a><span lang="EN-US">c...@googlegroups.com</span></a><span lang="EN-US">><br> <b>Subject:</b> [CP2K:12529] Unable to converge for perovskite calculation</span></p> <p class="MsoNormal"><span lang="EN-US"> </span></p> <div> <p class="MsoNormal"><span lang="EN-US">Dear CP2K users,</span></p> <div> <p class="MsoNormal"><span lang="EN-US"> </span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">I repost the problem with the expectation that anyone can help me to solve this. I would like to perform the DFT+U calculations for a small perovskite cubic cell, which contains 10 atoms in total. As a first step suggested by this group, I conduct the DFT without U firstly. However, the scf fails to converge even after 3 outer scf each with 200 steps. I am quite confused about this. Can anyone help me with this, your suggestions or advice are significantly appreciated. Thank you. Following is the input file</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> </span></p> </div> <div> <div> <p class="MsoNormal"><span lang="EN-US">!*************************<wbr>GLOBAL SETTINGS**********************<wbr>************</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">&GLOBAL</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> PRINT_LEVEL LOW</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> PROJECT_NAME LCTN_exsolution</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> RUN_TYPE CELL_OPT</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> SAVE_MEM T</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">&END GLOBAL</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> </span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">!*************************<wbr>MOTION SETTINGS**********************<wbr>************</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">&MOTION</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &CELL_OPT</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> OPTIMIZER LBFGS</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> TYPE DIRECT_CELL_OPT</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &END CELL_OPT</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">&END MOTION</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> </span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">!************************<wbr>FORCE_EVAL SETTINGS**********************<wbr>**********</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">&FORCE_EVAL</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> STRESS_TENSOR ANALYTICAL</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> METHOD QS</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">!********************FORCE_<wbr>EVAL -> DFT SETTINGS**********************<wbr>*******</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &DFT</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> BASIS_SET_FILE_NAME BASIS_MOLOPT</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> POTENTIAL_FILE_NAME GTH_POTENTIALS</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> UKS T</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> CHARGE 0</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> MULTIPLICITY 2</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">! PLUS_U_METHOD LOWDIN</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">!****************FORCE_EVAL -> DFT -> SCF SETTINGS**********************<wbr>****</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &SCF</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> ADDED_MOS 100</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> MAX_SCF 200</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> EPS_SCF 1.0E-6</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> SCF_GUESS RESTART</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &DIAGONALIZATION T</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> ALGORITHM STANDARD</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &END DIAGONALIZATION</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> </span>&OUTER_SCF</p> </div> <div> <p class="MsoNormal"> EPS_SCF 1.0E-5</p> </div> <div> <p class="MsoNormal"> <span 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<div> <p class="MsoNormal"><span lang="EN-US"> &END SCF</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">!****************FORCE_EVAL -> DFT -> QS SETTINGS**********************<wbr>*****</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &QS</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> EPS_DEFAULT 1.0E-12</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> EXTRAPOLATION USE_GUESS</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> METHOD GAPW</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &END QS</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">!***************FORCE_EVAL -> DFT -> GRID SETTINGS**********************<wbr>****</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &MGRID</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> NGRIDS 5</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> CUTOFF [Ry] 600</span></p> </div> <div> <p 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</div> <div> <p class="MsoNormal"><span lang="EN-US"> PERIODIC XYZ</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &END POISSON</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &END DFT</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">!********************FORCE_<wbr>EVAL -> SUBSYS SETTINGS**********************<wbr>*****</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &SUBSYS</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &CELL</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> </span>ABC [angstrom] 3.857 3.857 7.714</p> </div> <div> <p class="MsoNormal"> ALPHA_BETA_GAMMA [deg] 90 90 90</p> </div> <div> <p class="MsoNormal"> <span lang="EN-US">PERIODIC XYZ</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> MULTIPLE_UNIT_CELL 1 1 1</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &END CELL</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US"> &KIND 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</div> <div> <p class="MsoNormal"><span lang="EN-US"> POTENTIAL GTH-PBE-q12</span></p> </div> <div> <p class="MsoNormal"><span lang="EN-US">! 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