<div dir="ltr">Hi Travis,<div><br></div><div>Thanks for your help. It is my mistake that listing only Li there. Actually I modified a bit to following and now it works. Thanks for your kind help.</div><div><br></div><div>Regards,</div><div>Jiapeng</div><div><br></div><div><div><div style="border-width: 1px; border-style: solid; border-color: rgb(187, 187, 187); background-color: rgb(250, 250, 250);"><code><span style="color: rgb(102, 102, 0);">&</span><span style="color: rgb(0, 0, 0);">SCF<br> </span><span style="color: rgb(102, 102, 0);">&</span><font color="#000000">OT</font><br><font color="#000000"> MINIMIZER DIIS</font></code></div><div style="border-width: 1px; border-style: solid; border-color: rgb(187, 187, 187); background-color: rgb(250, 250, 250);"><code><font color="#000000"> </font></code><span style="background-color: white;"><font color="#000000" face="monospace">PRECONDITIONER FULL_ALL</font></span></div><div style="border-width: 1px; border-style: solid; border-color: rgb(187, 187, 187); background-color: rgb(250, 250, 250);"><code><font color="#000000"> </font><span style="color: rgb(102, 102, 0);">&</span><span style="color: rgb(0, 0, 136);">END</span><span style="color: rgb(0, 0, 0);"> </span><span style="color: rgb(0, 0, 0);"><code>OT</code></span></code></div><div style="border-width: 1px; border-style: solid; border-color: rgb(187, 187, 187); background-color: rgb(250, 250, 250);"><code><span style="color: rgb(102, 102, 0);">&</span><span style="color: rgb(0, 0, 136);">END</span><span style="color: rgb(0, 0, 0);"> </span><span style="color: rgb(0, 0, 0);"><code>SCF</code></span></code></div></div><div><br></div><br>On Saturday, October 12, 2019 at 12:49:48 AM UTC+8, Travis wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hi,</div><div><br></div><div></div><div>For an insulator, you do not need kpoints (supposing you use a supercell with sides of 1 nm or greater), smearing, or mixing. Though these things shouldn't prevent convergence. You only listed Li in &KINDS, so I thought you were still doing calculations on the metal. You can try the OT method as well by deleting the mixing and kpoint sections in your input and swapping from standard to OT in the diagonalization section.<br></div><div><br></div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:#660">&</span><span style="color:#000">SCF<br> </span><span style="color:#660">&</span><span style="color:#000">DIAGONALIZATION<br> ALGORITHM OT<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> </span><span style="color:#000"><code><span style="color:#000">DIAGONALIZATION</span><span style="color:#000"><br></span></code></span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> </span><span style="color:#000"><code><span style="color:#000">SCF</span></code></span></div></code></div></div><div><br></div><div>-T<br></div><br>On Friday, October 11, 2019 at 1:32:03 PM UTC-3, Jiapeng Liu wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Travis,<div><br></div><div>Thanks for your suggestion, but it does not work. The SCF does not converge even after 150 steps. May I ask why should we switch SMEAR on? I thought it is necessary for metal, but here is an insulator, it is Li conducting but not electron conductive. Thanks for your help.</div><div><br></div><div>Regards,</div><div>Jiapeng<br><br>On Saturday, October 12, 2019 at 12:08:38 AM UTC+8, Travis wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hi,</div><div><br></div><div>&SCF</div><div> ...<br></div><div> &SMEAR T<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE 300<br> &END SMEAR<br></div><div> ...</div><div>&END SCF<br></div><div><br></div><div>-T<br></div><br>On Friday, October 11, 2019 at 12:58:02 PM UTC-3, Jiapeng Liu wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">For your reference, the basis set I used is DZVP-MOLOPT-SR-GTH and potential is GTH-PBE. Thanks for any help.<br><br>On Friday, October 11, 2019 at 11:54:39 PM UTC+8, Jiapeng Liu wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear CP2K users,<div><br></div><div>I am just learning CP2k now and I wanna use CP2K to optimize a Li solid state electrolyte. The problem is that the SCF run does not converge for the first step even after 180 scf steps. I am wondering if this is ok for the continue calculations or there is something wrong with my parameter setting. Can you kindly help me have a look. The input file is like following</div><div><br></div><div><div>&GLOBAL</div><div> PROJECT_NAME relax</div><div> RUN_TYPE GEO_OPT</div><div> PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div><br></div><div>&MOTION</div><div> &GEO_OPT</div><div> MAX_ITER 200</div><div> OPTIMIZER CG</div><div> MAX_DR 1.0E-3</div><div> MAX_FORCE 4.5E-4</div><div> RMS_DR 1.0E-3</div><div> RMS_FORCE 3.0E-4</div><div> &END</div><div>&END MOTION</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> STRESS_TENSOR ANALYTICAL</div><div> &DFT</div><div> CHARGE 0</div><div> MULTIPLICITY 1</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div><br></div><div> &MGRID</div><div> NGRIDS 5</div><div> CUTOFF 600</div><div> REL_CUTOFF 80</div><div> &END MGRID</div><div><br></div><div> &QS</div><div> METHOD GPW ! to optimize the geometry the GPW method will be used</div><div> EPS_DEFAULT 1.0E-12</div><div> EXTRAPOLATION USE_GUESS</div><div> &END QS</div><div><br></div><div> &SCF</div><div> MAX_SCF 200</div><div> EPS_SCF 1.0E-6</div><div> SCF_GUESS RESTART</div><div> ADDED_MOS 200</div><div> &MIXING T</div><div> METHOD BROYDEN_MIXING</div><div> ALPHA 0.4</div><div> NMIXING 5</div><div> NBUFFER 8</div><div> &END MIXING</div><div> &END SCF</div><div><br></div><div> &XC</div><div> FUNCTIONAL_ROUTINE NEW</div><div> DENSITY_CUTOFF 1.0E-12</div><div> GRADIENT_CUTOFF 1.0E-12</div><div> TAU_CUTOFF 1.0E-12</div><div> &XC_FUNCTIONAL</div><div> &PBE ! PBE exchange-correlation functional</div><div> PARAMETRIZATION ORIG</div><div> &END PBE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &POISSON</div><div> POISSON_SOLVER PERIODIC</div><div> PERIODIC XYZ</div><div> &END POISSON</div><div> &KPOINTS</div><div> SCHEME GAMMA 2 2 2</div><div> FULL_GRID .TRUE.</div><div> &END KPOINTS</div><div> &END DFT</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> ABC .....</div><div> ALPHA_BETA_GAMMA ..........</div><div> PERIODIC XYZ</div><div> MULTIPLE_UNIT_CELL .....</div><div> &END CELL</div><div> &COORD</div><div> ...........</div><div> &END COORD</div><div><br></div><div> &KIND Li</div><div> ............</div><div> &END KIND</div><div> &END SUBSYS</div><div> &PRINT</div><div> &FORCES ON</div><div> &END FORCES</div><div> &END PRINT</div><div>&END FORCE_EVAL</div></div><div><br></div><div>and the first scf run is shown like this</div><div><br></div><div><div> SCF WAVEFUNCTION OPTIMIZATION</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------<wbr>------------------------------<wbr>------------------</div><div> 1 NoMix/Diag. 0.40E+00 2.2 33.06169264 -1105.3440392037 -1.11E+03</div><div> 2 Broy./Diag. 0.40E+00 2.5 18.58674968 -1325.2412363377 -2.20E+02</div><div> 3 Broy./Diag. 0.40E+00 2.5 13.64590095 -1613.5521238999 -2.88E+02</div><div> 4 Broy./Diag. 0.40E+00 2.5 6.33206879 -1767.5043485819 -1.54E+02</div><div> 5 Broy./Diag. 0.40E+00 2.5 3.10815819 -1788.5141959477 -2.10E+01</div><div> 6 Broy./Diag. 0.40E+00 2.5 3.46033998 -1840.7455766805 -5.22E+01</div><div> 7 Broy./Diag. 0.40E+00 2.5 2.74195755 -1831.3589058361 9.39E+00</div></div><div><div> ......................</div><div> 196 Broy./Diag. 0.40E+00 2.7 1.63271069 -1923.1236698860 6.48E+00</div><div> 197 Broy./Diag. 0.40E+00 2.7 1.72647036 -1924.2660229966 -1.14E+00</div><div> 198 Broy./Diag. 0.40E+00 2.6 1.75474955 -1920.5269108168 3.74E+00</div><div> 199 Broy./Diag. 0.40E+00 2.6 1.57890425 -1926.1904852274 -5.66E+00</div><div> 200 Broy./Diag. 0.40E+00 2.6 1.67473633 -1926.3874701171 -1.97E-01</div></div><div><br></div><div>Thanks very much.</div></div></blockquote></div></blockquote></div></blockquote></div></div></blockquote></div></blockquote></div></div>