<span style="box-sizing: border-box; color: rgb(42, 43, 46); font-family: "PingFang SC", "Segoe UI", Arial, "Microsoft YaHei", 微软雅黑, 宋体, "Malgun Gothic", sans-serif; white-space: pre-line;"><span style="box-sizing: border-box;">I have the same problem. Have you solved it?</span></span><span style="box-sizing: border-box; color: rgb(42, 43, 46); font-family: "PingFang SC", "Segoe UI", Arial, "Microsoft YaHei", 微软雅黑, 宋体, "Malgun Gothic", sans-serif; white-space: pre-line;"><span style="box-sizing: border-box;"> Try to add USE_RAT_FUN_OPT T TRUST_RADIUS 0.1 and other parameters in BFGS, but convergence is still very slow. Is there any better solution?</span></span><span style="box-sizing: border-box; color: rgb(42, 43, 46); font-family: "PingFang SC", "Segoe UI", Arial, "Microsoft YaHei", 微软雅黑, 宋体, "Malgun Gothic", sans-serif; white-space: pre-line;"><span style="box-sizing: border-box;"> With the same result, vasp can converge quickly.</span></span><br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年1月20日星期四 UTC+8 21:17:42<Thomas Kühne> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">Dear Ketong Shao, <div><br></div><div>hard to say without output. However, I suspect that your SCF may slowly converging. But what can be </div><div>said is that SD is not the optimal choice to optimize the geometry, please use LBFGS instead, it’s much </div><div>fast … </div><div><br></div><div>Greetings, </div><div>Thomas Kühne<br><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 23.12.2021 um 04:07 schrieb Ketong Shao <<a href data-email-masked rel="nofollow">keton...@berkeley.edu</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Hi all, I am pretty new to CP2K and trying to conduct some geo_opt in it. Basically, I am trying to geo opt the Al2O3 (001) surface with 180 atoms, possibly with electric field in future. However, it has been over 20 hours with 8 mpirun without convergence, which on Vasp with cutoff of 400 ry is just 2-3 hours with 8 mpirun. I was wondering if there would be any person help me improve the performance. This is what it llike at step 20:<div><br></div><div>-------- Informations at step = 20 ------------<br> Optimization Method = SD<br> Total Energy = -1889.4902326283<br> Real energy change = -0.0046855940<br> Decrease in energy = YES<br> Used time = 2067.755<br><br> Convergence check :<br> Max. step size = 0.0320624632<br> Conv. limit for step size = 0.0010000000<br> Convergence in step size = NO<br> RMS step size = 0.0075760205<br> Conv. limit for RMS step = 0.0010000000<br> Convergence in RMS step = NO<br> Max. gradient = 0.0095505699<br> Conv. limit for gradients = 0.0010000000<br> Conv. for gradients = NO<br> RMS gradient = 0.0022566985<br> Conv. limit for RMS grad. = 0.0010000000<br> Conv. for gradients = NO<br> ---------------------------------------------------<br></div><div><br><div>Also, I am not quite sure about the potential and basis set I am using... Here is the input profile</div><div><br></div><div>&GLOBAL<br> PRINT_LEVEL LOW<br> PROJECT_NAME Al2O3_ele_geo_opt<br> RUN_TYPE GEO_OPT<br>&END GLOBAL<br>&MOTION<br> &CONSTRAINT<br> &FIXED_ATOMS<br> COMPONENTS_TO_FIX XYZ<br> LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 97 98 103 104 110 111 121 122 127 128 133 134 140 141 151 152 157 158 163 164 170 171<br> &END FIXED_ATOMS<br> &END CONSTRAINT<br> &GEO_OPT<br> MAX_FORCE 0.001<br> RMS_DR 0.001<br> RMS_FORCE 0.001<br> OPTIMIZER CG<br> MAX_DR 0.001<br> TYPE MINIMIZATION<br> MAX_ITER 200<br> &CG<br> MAX_STEEP_STEPS 200<br> RESTART_LIMIT 0.9<br> &END CG<br> &END GEO_OPT<br>&END MOTION<br>&FORCE_EVAL<br> METHOD Quickstep<br> &SUBSYS<br> &CELL<br> B 0.0 13.11625361 0.0<br> A 14.415083490000002 0.0 0.0<br> PERIODIC XY<br> C 0.0 0.0 48.20941833110709<br> &END CELL<br> &COORD<br> Al 0.0 1.93994637 20.0<br> Al 0.0 11.17630724 20.0<br> Al 2.40251392 0.24609589 21.38709206<br> Al 2.40251392 4.12598864 21.38709206<br> Al 0.0 6.31203091 22.77418411<br> Al 0.0 2.43213816 22.77418411<br> Al 0.0 4.61818043 20.0<br> Al 0.0 8.49807318 20.0<br> Al 2.40251392 10.68411545 21.38709206<br> Al 2.40251392 6.8042227 21.38709206<br> Al 0.0 8.99026497 22.77418411<br> Al 14.41508349 12.87015772 22.77418411<br> O 1.47104005 3.2790634 20.0<br> O 3.33398778 9.83719021 20.0<br> O 1.66699389 3.2790634 22.88731811<br> O 0.73552003 9.83719021 21.27395805<br> O 13.67956346 3.2790634 21.27395805<br> O 3.13803394 9.83719021 22.88731811<br> O 1.66699389 12.02323248 22.66105011<br> O 3.13803394 5.46510567 20.113134<br> O 1.66699389 12.02323248 20.113134<br> O 3.13803394 5.46510567 22.66105011<br> O 3.87355397 12.02323248 21.38709206<br> O 0.93147386 5.46510567 21.38709206<br> O 1.47104005 7.65114794 22.77418411<br> O 12.94404344 1.09302113 22.77418411<br> O 13.67956346 7.65114794 21.50022606<br> O 0.73552003 1.09302113 24.04814216<br> O 13.67956346 7.65114794 24.04814216<br> O 0.73552003 1.09302113 21.50022606<br> Al 4.80502783 1.93994637 20.0<br> Al 4.80502783 11.17630724 20.0<br> Al 7.20754175 0.24609589 21.38709206<br> Al 7.20754175 4.12598864 21.38709206<br> Al 4.80502783 6.31203091 22.77418411<br> Al 4.80502783 2.43213816 22.77418411<br> Al 4.80502783 4.61818043 20.0<br> Al 4.80502783 8.49807318 20.0<br> Al 7.20754175 10.68411545 21.38709206<br> Al 7.20754175 6.8042227 21.38709206<br> Al 4.80502783 8.99026497 22.77418411<br> Al 4.80502783 12.87015772 22.77418411<br> O 6.27606788 3.2790634 20.0<br> O 8.13901561 9.83719021 20.0<br> O 6.47202172 3.2790634 22.88731811<br> O 5.54054786 9.83719021 21.27395805<br> O 4.0695078 3.2790634 21.27395805<br> O 7.94306177 9.83719021 22.88731811<br> O 6.47202172 12.02323248 22.66105011<br> O 7.94306177 5.46510567 20.113134<br> O 6.47202172 12.02323248 20.113134<br> O 7.94306177 5.46510567 22.66105011<br> O 8.6785818 12.02323248 21.38709206<br> O 5.73650169 5.46510567 21.38709206<br> O 6.27606788 7.65114794 22.77418411<br> O 3.33398778 1.09302113 22.77418411<br> O 4.0695078 7.65114794 21.50022606<br> O 5.54054786 1.09302113 24.04814216<br> O 4.0695078 7.65114794 24.04814216<br> O 5.54054786 1.09302113 21.50022606<br> Al 9.61005566 1.93994637 20.0<br> Al 9.61005566 11.17630724 20.0<br> Al 12.01256958 0.24609589 21.38709206<br> Al 12.01256958 4.12598864 21.38709206<br> Al 9.61005566 6.31203091 22.77418411<br> Al 9.61005566 2.43213816 22.77418411<br> Al 9.61005566 4.61818043 20.0<br> Al 9.61005566 8.49807318 20.0<br> Al 12.01256958 10.68411545 21.38709206<br> Al 12.01256958 6.8042227 21.38709206<br> Al 9.61005566 8.99026497 22.77418411<br> Al 9.61005566 12.87015772 22.77418411<br> O 11.08109571 3.2790634 20.0<br> O 12.94404344 9.83719021 20.0<br> O 11.27704955 3.2790634 22.88731811<br> O 10.34557569 9.83719021 21.27395805<br> O 8.87453563 3.2790634 21.27395805<br> O 12.7480896 9.83719021 22.88731811<br> O 11.27704955 12.02323248 22.66105011<br> O 12.7480896 5.46510567 20.113134<br> O 11.27704955 12.02323248 20.113134<br> O 12.7480896 5.46510567 22.66105011<br> O 13.48360963 12.02323248 21.38709206<br> O 10.54152952 5.46510567 21.38709206<br> O 11.08109571 7.65114794 22.77418411<br> O 8.13901561 1.09302113 22.77418411<br> O 8.87453563 7.65114794 21.50022606<br> O 10.34557569 1.09302113 24.04814216<br> O 8.87453563 7.65114794 24.04814216<br> O 10.34557569 1.09302113 21.50022606<br> Al 12.01256958 1.93994637 24.16127617<br> Al 12.01256958 11.17630724 24.16127617<br> Al 0.0 0.24609589 25.54836822<br> Al 0.0 4.12598864 25.54836822<br> Al 12.01256958 6.31203091 26.93546028<br> Al 12.01256958 2.43213816 26.93546028<br> Al 12.01256958 4.61818043 24.16127617<br> Al 12.01256958 8.49807318 24.16127617<br> Al 0.0 10.68411545 25.54836822<br> Al 0.0 6.8042227 25.54836822<br> Al 12.01256958 8.99026497 26.93546028<br> Al 12.01256958 12.87015772 26.93546028<br> O 13.48360963 3.2790634 24.16127617<br> O 0.93147386 9.83719021 24.16127617<br> O 13.67956346 3.2790634 27.04859428<br> O 12.7480896 9.83719021 25.43523422<br> O 11.27704955 3.2790634 25.43523422<br> O 0.73552003 9.83719021 27.04859428<br> O 13.67956346 12.02323248 26.82232628<br> O 0.73552003 5.46510567 24.27441017<br> O 13.67956346 12.02323248 24.27441017<br> O 0.73552003 5.46510567 26.82232628<br> O 1.47104005 12.02323248 25.54836822<br> O 12.94404344 5.46510567 25.54836822<br> O 13.48360963 7.65114794 26.93546028<br> O 10.54152952 1.09302113 26.93546028<br> O 11.27704955 7.65114794 25.66150222<br> O 12.7480896 1.09302113 28.20941833<br> O 11.27704955 7.65114794 28.20941833<br> O 12.7480896 1.09302113 25.66150222<br> Al 2.40251392 1.93994637 24.16127617<br> Al 2.40251392 11.17630724 24.16127617<br> Al 4.80502783 0.24609589 25.54836822<br> Al 4.80502783 4.12598864 25.54836822<br> Al 2.40251392 6.31203091 26.93546028<br> Al 2.40251392 2.43213816 26.93546028<br> Al 2.40251392 4.61818043 24.16127617<br> Al 2.40251392 8.49807318 24.16127617<br> Al 4.80502783 10.68411545 25.54836822<br> Al 4.80502783 6.8042227 25.54836822<br> Al 2.40251392 8.99026497 26.93546028<br> Al 2.40251391 12.87015772 26.93546028<br> O 3.87355397 3.2790634 24.16127617<br> O 5.73650169 9.83719021 24.16127617<br> O 4.0695078 3.2790634 27.04859428<br> O 3.13803394 9.83719021 25.43523422<br> O 1.66699389 3.2790634 25.43523422<br> O 5.54054786 9.83719021 27.04859428<br> O 4.0695078 12.02323248 26.82232628<br> O 5.54054786 5.46510567 24.27441017<br> O 4.0695078 12.02323248 24.27441017<br> O 5.54054786 5.46510567 26.82232628<br> O 6.27606788 12.02323248 25.54836822<br> O 3.33398778 5.46510567 25.54836822<br> O 3.87355397 7.65114794 26.93546028<br> O 0.93147386 1.09302113 26.93546028<br> O 1.66699389 7.65114794 25.66150222<br> O 3.13803394 1.09302113 28.20941833<br> O 1.66699389 7.65114794 28.20941833<br> O 3.13803394 1.09302113 25.66150222<br> Al 7.20754175 1.93994637 24.16127617<br> Al 7.20754175 11.17630724 24.16127617<br> Al 9.61005566 0.24609589 25.54836822<br> Al 9.61005566 4.12598864 25.54836822<br> Al 7.20754175 6.31203091 26.93546028<br> Al 7.20754175 2.43213816 26.93546028<br> Al 7.20754175 4.61818043 24.16127617<br> Al 7.20754175 8.49807318 24.16127617<br> Al 9.61005566 10.68411545 25.54836822<br> Al 9.61005566 6.8042227 25.54836822<br> Al 7.20754175 8.99026497 26.93546028<br> Al 7.20754175 12.87015772 26.93546028<br> O 8.6785818 3.2790634 24.16127617<br> O 10.54152952 9.83719021 24.16127617<br> O 8.87453563 3.2790634 27.04859428<br> O 7.94306177 9.83719021 25.43523422<br> O 6.47202172 3.2790634 25.43523422<br> O 10.34557569 9.83719021 27.04859428<br> O 8.87453563 12.02323248 26.82232628<br> O 10.34557569 5.46510567 24.27441017<br> O 8.87453563 12.02323248 24.27441017<br> O 10.34557569 5.46510567 26.82232628<br> O 11.08109571 12.02323248 25.54836822<br> O 8.13901561 5.46510567 25.54836822<br> O 8.6785818 7.65114794 26.93546028<br> O 5.73650169 1.09302113 26.93546028<br> O 6.47202172 7.65114794 25.66150222<br> O 7.94306177 1.09302113 28.20941833<br> O 6.47202172 7.65114794 28.20941833<br> O 7.94306177 1.09302113 25.66150222<br> &END COORD<br> &KIND O<br> POTENTIAL GTH-PBE-q6<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> &END KIND<br> &KIND Al<br> POTENTIAL GTH-PBE-q3<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> &END KIND<br> &END SUBSYS<br> &DFT<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br> ! BASIS_SET_FILE_NAME BASIS_SET<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> ! &EXTERNAL_POTENTIAL<br> ! FUNCTION (A/B)*Z<br> ! PARAMETERS A<br> ! PARAMETERS B<br> ! VALUES [eV] 3.0E-4<br> ! VALUES [angstrom] 1<br> ! &END EXTERNAL_POTENTIAL<br> &MGRID<br> REL_CUTOFF 60<br> NGRIDS 4<br> CUTOFF [Ry] 400<br> &END MGRID<br> &QS<br> EPS_PGF_ORB 1e-07<br> EPS_DEFAULT 1e-07<br> &END QS<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &SCF<br> EPS_SCF 1e-05<br> MAX_SCF 100<br> SCF_GUESS ATOMIC<br> EPS_EIGVAL 1e-5<br> &OT T<br> PRECONDITIONER FULL_SINGLE_INVERSE<br> MINIMIZER CG<br> LINESEARCH 3PNT<br> &END OT<br> ! &DIAGONALIZATION ON<br> ! ALGORITHM OT<br> ! &END DIAGONALIZATION<br> &MIXING T<br> METHOD PULAY_MIXING<br> ALPHA 0.5<br> NBUFFER 5<br> &END MIXING<br> &OUTER_SCF ON<br> MAX_SCF 5<br> EPS_SCF 1e-5<br> &END OUTER_SCF<br> &END SCF<br> &END DFT<br>&END FORCE_EVAL<br><div><br></div></div></div><div><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div> -- <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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/320932bf-c9bc-48b5-90f0-7e73d665de7an%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/320932bf-c9bc-48b5-90f0-7e73d665de7an%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1678414501180000&usg=AOvVaw3zvqASPEDAozxH3Xg-AjPv">https://groups.google.com/d/msgid/cp2k/320932bf-c9bc-48b5-90f0-7e73d665de7an%40googlegroups.com</a>.<br> </div></blockquote></div><br></div><br><br><div> <div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href data-email-masked rel="nofollow">thomas...@upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="tel:+49%205251%20605726" value="+495251605726" target="_blank" rel="nofollow">+49/(0)5251/60-5726</a></div></div></div></div></div> </div> <br></div></blockquote></div> <p></p> -- <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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d7cd96e1-fa4c-43b4-8b0c-45177e3a3189n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/d7cd96e1-fa4c-43b4-8b0c-45177e3a3189n%40googlegroups.com</a>.<br />