<div dir="ltr"><p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000">Dear cp2k experts,</font></span></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; min-height: 19px;"><font style="background-color: rgb(255, 255, 255);" color="#000000"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000">I am doing the single point calcualtions of 3d transition metal oxide, using all electron GAPW method.</font></span></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; min-height: 19px;"><font style="background-color: rgb(255, 255, 255);" color="#000000"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000">When I using preconditioner= FULL_ALL, some cases converge very fast, in several tens of scf cycles, some cases can not converge, the charge distance becoming constant, like this:</font></span></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; min-height: 19px;"><font style="background-color: rgb(255, 255, 255);" color="#000000"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000">grep 'OT CG' waste1/output_75532 |tail</font></span></p><p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000"> 21 OT CG 0.18E-11 7.3 0.01617359 -29825.8903476335 1.12E-08</font></span></p><p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000"> 23 OT CG 0.15E-12 7.3 0.01617359 -29825.8903476348 -1.27E-09</font></span></p><p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000"> 25 OT CG 0.84E-14 7.3 0.01617359 -29825.8903476335 1.25E-09</font></span></p><p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000"> 27 OT CG 0.34E-13 7.3 0.01617359 -29825.8903476348 -1.34E-09</font></span></p><p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000"> 29 OT CG 0.67E-13 7.3 0.01617359 -29825.8903476331 1.73E-09</font></span></p><p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000"> 31 OT CG 0.13E-12 7.3 0.01617359 -29825.8903476329 2.33E-10</font></span></p><p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000"> 33 OT CG 0.50E-14 7.3 0.01617359 -29825.8903476336 -6.91E-10</font></span></p><p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000"> 35 OT CG 0.10E-13 7.3 0.01617359 -29825.8903476325 1.05E-09</font></span></p><p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000"> 37 OT CG 0.40E-13 7.3 0.01617359 -29825.8903476306 1.89E-09</font></span></p><p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000"> 39 OT CG 0.16E-12 7.3 0.01617359 -29825.8903476311 -4.33E-10</font></span></p><div><span style="font-variant-ligatures: no-common-ligatures"><br></span></div>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; min-height: 19px;"><font style="background-color: rgb(255, 255, 255);" color="#000000"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000">I feel like that it's very strange, because those case have same chemical componment,different space group, all other setup keep the same. (see the attchment)</font></span></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; min-height: 19px;"><font style="background-color: rgb(255, 255, 255);" color="#000000"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000">What is the reason ?</font></span></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; min-height: 19px;"><font style="background-color: rgb(255, 255, 255);" color="#000000"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000">When I use preconditioner= FULL_KINETIC, both cases get converge, but very slow,(several thousand scf cycles).</font></span></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; min-height: 19px;"><font style="background-color: rgb(255, 255, 255);" color="#000000"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000">So it looks like that FULL_ALL can get very fast converge, but sometimes is promatic, how to solve it?</font></span></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000">Best,</font></span></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; min-height: 19px;"><font style="background-color: rgb(255, 255, 255);" color="#000000"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000">Min</font></span></p><div><span style="font-variant-ligatures: no-common-ligatures"><br></span></div></div>