<div dir="ltr"><div>Thanks for your reminder, I will have a try!</div> 在 2018年5月29日星期二 UTC+8下午4:19:35，Matt W写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">You will also have to increase the size of the system (or use k-points). The basis set is also not good enough for production runs (maybe try the molopt basis sets).<div> </div><div>Matt On Tuesday, May 29, 2018 at 7:59:42 AM UTC+1, Tianshu Jiang in Beijing wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">The problem has been solved by increase the threshold value in SCF progress.<div> </div><div> 在 2018年5月28日星期一 UTC+8上午11:05:00，Tianshu Jiang in Beijing写道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello everyone,<div>I did an exercise followed the tutorial in <a href="https://www.cp2k.org/exercises:2017_uzh_cmest:defects_in_silicon?s[]=vacancy" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2017_uzh_cmest%3Adefects_in_silicon%3Fs%5B%5D%3Dvacancy\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHRv1gsD7JMRgVwXOxPpokB_DWBIg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2017_uzh_cmest%3Adefects_in_silicon%3Fs%5B%5D%3Dvacancy\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHRv1gsD7JMRgVwXOxPpokB_DWBIg';return true;">defects in Si</a>, but when I dropped an atom in the coordinate part in the input file, the SCF did not converge.</div><div>Does anyone can give any advice? I would appreciate for your help ! Here is my input file <div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px;word-wrap:break-word"><code><div><pre style="padding:0.7em 1em;font-family:Consolas,"Andale Mono WT","Andale Mono","Bitstream Vera Sans Mono","Nimbus Mono L",Monaco,"Courier New",monospace;font-size:14px;direction:ltr;background-color:rgb(251,250,249);color:rgb(51,51,51);border-radius:2px;overflow:auto;word-wrap:normal;border-width:1px;border-style:solid;border-color:rgb(204,204,204)">&GLOBAL PROJECT silicon8 RUN_TYPE ENERGY PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC XYZ &END POISSON &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-8 MAX_SCF 500 &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &KIND Si ELEMENT Si BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE &END KIND &CELL ABC 5.430697500 5.430697500 5.430697500 PERIODIC XYZ &END CELL &COORD SCALED Si 0 0 0 Si 0 2/4 2/4 #Si 2/4 2/4 0 Si 2/4 0 2/4 Si 3/4 1/4 3/4 Si 1/4 1/4 1/4 Si 1/4 3/4 3/4 Si 3/4 3/4 1/4 &END COORD &END SUBSYS &END FORCE_EVAL</pre></div></code></div> </div></div></blockquote></div></div></blockquote></div></div></blockquote></div>