<div dir="ltr">Dear Matthias,<div><br></div><div>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.</div><div><br>On Friday, November 22, 2019 at 4:47:13 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">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></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="IUfilS35BAAJ" 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="IUfilS35BAAJ" 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> Freitag, 22. November 2019 01:47<br>
<b>To:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="IUfilS35BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:12529] Unable to converge for perovskite calculation</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 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</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 LCTN_exsolution</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"> MULTIPLICITY 2</p>
</div>
<div>
<p class="MsoNormal">! PLUS_U_METHOD LOWDIN</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 BROYDEN_MIXING</p>
</div>
<div>
<p class="MsoNormal"> ALPHA 0.4</p>
</div>
<div>
<p class="MsoNormal"> BETA [bohr^-1] 2</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"> &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] 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"> PERIODIC XYZ</p>
</div>
<div>
<p class="MsoNormal"> MULTIPLE_UNIT_CELL 1 1 1</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 Ca</p>
</div>
<div>
<p class="MsoNormal"> ELEMENT Ca</p>
</div>
<div>
<p class="MsoNormal"> BASIS_SET DZVP-MOLOPT-SR-GTH</p>
</div>
<div>
<p class="MsoNormal"> POTENTIAL GTH-PBE-q10</p>
</div>
<div>
<p class="MsoNormal"> &END KIND</p>
</div>
<div>
<p class="MsoNormal"> &KIND Ti</p>
</div>
<div>
<p class="MsoNormal"> ELEMENT Ti</p>
</div>
<div>
<p class="MsoNormal"> BASIS_SET DZVP-MOLOPT-SR-GTH</p>
</div>
<div>
<p class="MsoNormal"> POTENTIAL GTH-PBE-q12</p>
</div>
<div>
<p class="MsoNormal">! MAGNETIZATION 3.0</p>
</div>
<div>
<p class="MsoNormal"> &END KIND</p>
</div>
<div>
<p class="MsoNormal"> &KIND Ni</p>
</div>
<div>
<p class="MsoNormal"> ELEMENT Ni</p>
</div>
<div>
<p class="MsoNormal"> BASIS_SET DZVP-MOLOPT-SR-GTH</p>
</div>
<div>
<p class="MsoNormal"> POTENTIAL GTH-PBE-q18</p>
</div>
<div>
<p class="MsoNormal">! MAGNETIZATION 3.0</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] 6.4</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://lctn_112.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Flctn_112.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEM6TbHWY-9-ThBWpBUSaYP60RHQA';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Flctn_112.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEM6TbHWY-9-ThBWpBUSaYP60RHQA';return true;">lctn_112.xyz</a></p>
</div>
<div>
<p class="MsoNormal"> COORD_FILE_FORMAT XYZ</p>
</div>
<div>
<p class="MsoNormal"> MULTIPLE_UNIT_CELL 1 1 1</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">-- <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="IUfilS35BAAJ" 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/3fec0ca8-ab49-4fa2-9e9f-dde0988af57c%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/3fec0ca8-ab49-4fa2-9e9f-dde0988af57c%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/3fec0ca8-ab49-4fa2-9e9f-dde0988af57c%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">
https://groups.google.com/d/<wbr>msgid/cp2k/3fec0ca8-ab49-4fa2-<wbr>9e9f-dde0988af57c%<wbr>40googlegroups.com</a>.</p>
</div>
</div>
</blockquote></div></div>