<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Ketong Shao, <div class=""><br class=""></div><div class="">hard to say without output. However, I suspect that your SCF may slowly converging. But what can be </div><div class="">said is that SD is not the optimal choice to optimize the geometry, please use LBFGS instead, it’s much </div><div class="">fast … </div><div class=""><br class=""></div><div class="">Greetings, </div><div class="">Thomas Kühne<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 23.12.2021 um 04:07 schrieb Ketong Shao <<a href="mailto:ketong_shao@berkeley.edu" class="">ketong_shao@berkeley.edu</a>>:</div><br class="Apple-interchange-newline"><div class="">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 class=""><br class=""></div><div class="">-------- Informations at step = 20 ------------<br class=""> Optimization Method = SD<br class=""> Total Energy = -1889.4902326283<br class=""> Real energy change = -0.0046855940<br class=""> Decrease in energy = YES<br class=""> Used time = 2067.755<br class=""><br class=""> Convergence check :<br class=""> Max. step size = 0.0320624632<br class=""> Conv. limit for step size = 0.0010000000<br class=""> Convergence in step size = NO<br class=""> RMS step size = 0.0075760205<br class=""> Conv. limit for RMS step = 0.0010000000<br class=""> Convergence in RMS step = NO<br class=""> Max. gradient = 0.0095505699<br class=""> Conv. limit for gradients = 0.0010000000<br class=""> Conv. for gradients = NO<br class=""> RMS gradient = 0.0022566985<br class=""> Conv. limit for RMS grad. = 0.0010000000<br class=""> Conv. for gradients = NO<br class=""> ---------------------------------------------------<br class=""></div><div class=""><br class=""><div class="">Also, I am not quite sure about the potential and basis set I am using... Here is the input profile</div><div class=""><br class=""></div><div class="">&GLOBAL<br class=""> PRINT_LEVEL LOW<br class=""> PROJECT_NAME Al2O3_ele_geo_opt<br class=""> RUN_TYPE GEO_OPT<br class="">&END GLOBAL<br class="">&MOTION<br class=""> &CONSTRAINT<br class=""> &FIXED_ATOMS<br class=""> COMPONENTS_TO_FIX XYZ<br class=""> 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 class=""> &END FIXED_ATOMS<br class=""> &END CONSTRAINT<br class=""> &GEO_OPT<br class=""> MAX_FORCE 0.001<br class=""> RMS_DR 0.001<br class=""> RMS_FORCE 0.001<br class=""> OPTIMIZER CG<br class=""> MAX_DR 0.001<br class=""> TYPE MINIMIZATION<br class=""> MAX_ITER 200<br class=""> &CG<br class=""> MAX_STEEP_STEPS 200<br class=""> RESTART_LIMIT 0.9<br class=""> &END CG<br class=""> &END GEO_OPT<br class="">&END MOTION<br class="">&FORCE_EVAL<br class=""> METHOD Quickstep<br class=""> &SUBSYS<br class=""> &CELL<br class=""> B 0.0 13.11625361 0.0<br class=""> A 14.415083490000002 0.0 0.0<br class=""> PERIODIC XY<br class=""> C 0.0 0.0 48.20941833110709<br class=""> &END CELL<br class=""> &COORD<br class=""> Al 0.0 1.93994637 20.0<br class=""> Al 0.0 11.17630724 20.0<br class=""> Al 2.40251392 0.24609589 21.38709206<br class=""> Al 2.40251392 4.12598864 21.38709206<br class=""> Al 0.0 6.31203091 22.77418411<br class=""> Al 0.0 2.43213816 22.77418411<br class=""> Al 0.0 4.61818043 20.0<br class=""> Al 0.0 8.49807318 20.0<br class=""> Al 2.40251392 10.68411545 21.38709206<br class=""> Al 2.40251392 6.8042227 21.38709206<br class=""> Al 0.0 8.99026497 22.77418411<br class=""> Al 14.41508349 12.87015772 22.77418411<br class=""> O 1.47104005 3.2790634 20.0<br class=""> O 3.33398778 9.83719021 20.0<br class=""> O 1.66699389 3.2790634 22.88731811<br class=""> O 0.73552003 9.83719021 21.27395805<br class=""> O 13.67956346 3.2790634 21.27395805<br class=""> O 3.13803394 9.83719021 22.88731811<br class=""> O 1.66699389 12.02323248 22.66105011<br class=""> O 3.13803394 5.46510567 20.113134<br class=""> O 1.66699389 12.02323248 20.113134<br class=""> O 3.13803394 5.46510567 22.66105011<br class=""> O 3.87355397 12.02323248 21.38709206<br class=""> O 0.93147386 5.46510567 21.38709206<br class=""> O 1.47104005 7.65114794 22.77418411<br class=""> O 12.94404344 1.09302113 22.77418411<br class=""> O 13.67956346 7.65114794 21.50022606<br class=""> O 0.73552003 1.09302113 24.04814216<br class=""> O 13.67956346 7.65114794 24.04814216<br class=""> O 0.73552003 1.09302113 21.50022606<br class=""> Al 4.80502783 1.93994637 20.0<br class=""> Al 4.80502783 11.17630724 20.0<br class=""> Al 7.20754175 0.24609589 21.38709206<br class=""> Al 7.20754175 4.12598864 21.38709206<br class=""> Al 4.80502783 6.31203091 22.77418411<br class=""> Al 4.80502783 2.43213816 22.77418411<br class=""> Al 4.80502783 4.61818043 20.0<br class=""> Al 4.80502783 8.49807318 20.0<br class=""> Al 7.20754175 10.68411545 21.38709206<br class=""> Al 7.20754175 6.8042227 21.38709206<br class=""> Al 4.80502783 8.99026497 22.77418411<br class=""> Al 4.80502783 12.87015772 22.77418411<br class=""> O 6.27606788 3.2790634 20.0<br class=""> O 8.13901561 9.83719021 20.0<br class=""> O 6.47202172 3.2790634 22.88731811<br class=""> O 5.54054786 9.83719021 21.27395805<br class=""> O 4.0695078 3.2790634 21.27395805<br class=""> O 7.94306177 9.83719021 22.88731811<br class=""> O 6.47202172 12.02323248 22.66105011<br class=""> O 7.94306177 5.46510567 20.113134<br class=""> O 6.47202172 12.02323248 20.113134<br class=""> O 7.94306177 5.46510567 22.66105011<br class=""> O 8.6785818 12.02323248 21.38709206<br class=""> O 5.73650169 5.46510567 21.38709206<br class=""> O 6.27606788 7.65114794 22.77418411<br class=""> O 3.33398778 1.09302113 22.77418411<br class=""> O 4.0695078 7.65114794 21.50022606<br class=""> O 5.54054786 1.09302113 24.04814216<br class=""> O 4.0695078 7.65114794 24.04814216<br class=""> O 5.54054786 1.09302113 21.50022606<br class=""> Al 9.61005566 1.93994637 20.0<br class=""> Al 9.61005566 11.17630724 20.0<br class=""> Al 12.01256958 0.24609589 21.38709206<br class=""> Al 12.01256958 4.12598864 21.38709206<br class=""> Al 9.61005566 6.31203091 22.77418411<br class=""> Al 9.61005566 2.43213816 22.77418411<br class=""> Al 9.61005566 4.61818043 20.0<br class=""> Al 9.61005566 8.49807318 20.0<br class=""> Al 12.01256958 10.68411545 21.38709206<br class=""> Al 12.01256958 6.8042227 21.38709206<br class=""> Al 9.61005566 8.99026497 22.77418411<br class=""> Al 9.61005566 12.87015772 22.77418411<br class=""> O 11.08109571 3.2790634 20.0<br class=""> O 12.94404344 9.83719021 20.0<br class=""> O 11.27704955 3.2790634 22.88731811<br class=""> O 10.34557569 9.83719021 21.27395805<br class=""> O 8.87453563 3.2790634 21.27395805<br class=""> O 12.7480896 9.83719021 22.88731811<br class=""> O 11.27704955 12.02323248 22.66105011<br class=""> O 12.7480896 5.46510567 20.113134<br class=""> O 11.27704955 12.02323248 20.113134<br class=""> O 12.7480896 5.46510567 22.66105011<br class=""> O 13.48360963 12.02323248 21.38709206<br class=""> O 10.54152952 5.46510567 21.38709206<br class=""> O 11.08109571 7.65114794 22.77418411<br class=""> O 8.13901561 1.09302113 22.77418411<br class=""> O 8.87453563 7.65114794 21.50022606<br class=""> O 10.34557569 1.09302113 24.04814216<br class=""> O 8.87453563 7.65114794 24.04814216<br class=""> O 10.34557569 1.09302113 21.50022606<br class=""> Al 12.01256958 1.93994637 24.16127617<br class=""> Al 12.01256958 11.17630724 24.16127617<br class=""> Al 0.0 0.24609589 25.54836822<br class=""> Al 0.0 4.12598864 25.54836822<br class=""> Al 12.01256958 6.31203091 26.93546028<br class=""> Al 12.01256958 2.43213816 26.93546028<br class=""> Al 12.01256958 4.61818043 24.16127617<br class=""> Al 12.01256958 8.49807318 24.16127617<br class=""> Al 0.0 10.68411545 25.54836822<br class=""> Al 0.0 6.8042227 25.54836822<br class=""> Al 12.01256958 8.99026497 26.93546028<br class=""> Al 12.01256958 12.87015772 26.93546028<br class=""> O 13.48360963 3.2790634 24.16127617<br class=""> O 0.93147386 9.83719021 24.16127617<br class=""> O 13.67956346 3.2790634 27.04859428<br class=""> O 12.7480896 9.83719021 25.43523422<br class=""> O 11.27704955 3.2790634 25.43523422<br class=""> O 0.73552003 9.83719021 27.04859428<br class=""> O 13.67956346 12.02323248 26.82232628<br class=""> O 0.73552003 5.46510567 24.27441017<br class=""> O 13.67956346 12.02323248 24.27441017<br class=""> O 0.73552003 5.46510567 26.82232628<br class=""> O 1.47104005 12.02323248 25.54836822<br class=""> O 12.94404344 5.46510567 25.54836822<br class=""> O 13.48360963 7.65114794 26.93546028<br class=""> O 10.54152952 1.09302113 26.93546028<br class=""> O 11.27704955 7.65114794 25.66150222<br class=""> O 12.7480896 1.09302113 28.20941833<br class=""> O 11.27704955 7.65114794 28.20941833<br class=""> O 12.7480896 1.09302113 25.66150222<br class=""> Al 2.40251392 1.93994637 24.16127617<br class=""> Al 2.40251392 11.17630724 24.16127617<br class=""> Al 4.80502783 0.24609589 25.54836822<br class=""> Al 4.80502783 4.12598864 25.54836822<br class=""> Al 2.40251392 6.31203091 26.93546028<br class=""> Al 2.40251392 2.43213816 26.93546028<br class=""> Al 2.40251392 4.61818043 24.16127617<br class=""> Al 2.40251392 8.49807318 24.16127617<br class=""> Al 4.80502783 10.68411545 25.54836822<br class=""> Al 4.80502783 6.8042227 25.54836822<br class=""> Al 2.40251392 8.99026497 26.93546028<br class=""> Al 2.40251391 12.87015772 26.93546028<br class=""> O 3.87355397 3.2790634 24.16127617<br class=""> O 5.73650169 9.83719021 24.16127617<br class=""> O 4.0695078 3.2790634 27.04859428<br class=""> O 3.13803394 9.83719021 25.43523422<br class=""> O 1.66699389 3.2790634 25.43523422<br class=""> O 5.54054786 9.83719021 27.04859428<br class=""> O 4.0695078 12.02323248 26.82232628<br class=""> O 5.54054786 5.46510567 24.27441017<br class=""> O 4.0695078 12.02323248 24.27441017<br class=""> O 5.54054786 5.46510567 26.82232628<br class=""> O 6.27606788 12.02323248 25.54836822<br class=""> O 3.33398778 5.46510567 25.54836822<br class=""> O 3.87355397 7.65114794 26.93546028<br class=""> O 0.93147386 1.09302113 26.93546028<br class=""> O 1.66699389 7.65114794 25.66150222<br class=""> O 3.13803394 1.09302113 28.20941833<br class=""> O 1.66699389 7.65114794 28.20941833<br class=""> O 3.13803394 1.09302113 25.66150222<br class=""> Al 7.20754175 1.93994637 24.16127617<br class=""> Al 7.20754175 11.17630724 24.16127617<br class=""> Al 9.61005566 0.24609589 25.54836822<br class=""> Al 9.61005566 4.12598864 25.54836822<br class=""> Al 7.20754175 6.31203091 26.93546028<br class=""> Al 7.20754175 2.43213816 26.93546028<br class=""> Al 7.20754175 4.61818043 24.16127617<br class=""> Al 7.20754175 8.49807318 24.16127617<br class=""> Al 9.61005566 10.68411545 25.54836822<br class=""> Al 9.61005566 6.8042227 25.54836822<br class=""> Al 7.20754175 8.99026497 26.93546028<br class=""> Al 7.20754175 12.87015772 26.93546028<br class=""> O 8.6785818 3.2790634 24.16127617<br class=""> O 10.54152952 9.83719021 24.16127617<br class=""> O 8.87453563 3.2790634 27.04859428<br class=""> O 7.94306177 9.83719021 25.43523422<br class=""> O 6.47202172 3.2790634 25.43523422<br class=""> O 10.34557569 9.83719021 27.04859428<br class=""> O 8.87453563 12.02323248 26.82232628<br class=""> O 10.34557569 5.46510567 24.27441017<br class=""> O 8.87453563 12.02323248 24.27441017<br class=""> O 10.34557569 5.46510567 26.82232628<br class=""> O 11.08109571 12.02323248 25.54836822<br class=""> O 8.13901561 5.46510567 25.54836822<br class=""> O 8.6785818 7.65114794 26.93546028<br class=""> O 5.73650169 1.09302113 26.93546028<br class=""> O 6.47202172 7.65114794 25.66150222<br class=""> O 7.94306177 1.09302113 28.20941833<br class=""> O 6.47202172 7.65114794 28.20941833<br class=""> O 7.94306177 1.09302113 25.66150222<br class=""> &END COORD<br class=""> &KIND O<br class=""> POTENTIAL GTH-PBE-q6<br class=""> BASIS_SET DZVP-MOLOPT-SR-GTH<br class=""> &END KIND<br class=""> &KIND Al<br class=""> POTENTIAL GTH-PBE-q3<br class=""> BASIS_SET DZVP-MOLOPT-SR-GTH<br class=""> &END KIND<br class=""> &END SUBSYS<br class=""> &DFT<br class=""> POTENTIAL_FILE_NAME GTH_POTENTIALS<br class=""> ! BASIS_SET_FILE_NAME BASIS_SET<br class=""> BASIS_SET_FILE_NAME BASIS_MOLOPT<br class=""> ! &EXTERNAL_POTENTIAL<br class=""> ! FUNCTION (A/B)*Z<br class=""> ! PARAMETERS A<br class=""> ! PARAMETERS B<br class=""> ! VALUES [eV] 3.0E-4<br class=""> ! VALUES [angstrom] 1<br class=""> ! &END EXTERNAL_POTENTIAL<br class=""> &MGRID<br class=""> REL_CUTOFF 60<br class=""> NGRIDS 4<br class=""> CUTOFF [Ry] 400<br class=""> &END MGRID<br class=""> &QS<br class=""> EPS_PGF_ORB 1e-07<br class=""> EPS_DEFAULT 1e-07<br class=""> &END QS<br class=""> &XC<br class=""> &XC_FUNCTIONAL PBE<br class=""> &END XC_FUNCTIONAL<br class=""> &END XC<br class=""> &SCF<br class=""> EPS_SCF 1e-05<br class=""> MAX_SCF 100<br class=""> SCF_GUESS ATOMIC<br class=""> EPS_EIGVAL 1e-5<br class=""> &OT T<br class=""> PRECONDITIONER FULL_SINGLE_INVERSE<br class=""> MINIMIZER CG<br class=""> LINESEARCH 3PNT<br class=""> &END OT<br class=""> ! &DIAGONALIZATION ON<br class=""> ! ALGORITHM OT<br class=""> ! &END DIAGONALIZATION<br class=""> &MIXING T<br class=""> METHOD PULAY_MIXING<br class=""> ALPHA 0.5<br class=""> NBUFFER 5<br class=""> &END MIXING<br class=""> &OUTER_SCF ON<br class=""> MAX_SCF 5<br class=""> EPS_SCF 1e-5<br class=""> &END OUTER_SCF<br class=""> &END SCF<br class=""> &END DFT<br class="">&END FORCE_EVAL<br class=""><div class=""><br class=""></div></div></div><div class=""><br class="webkit-block-placeholder"></div> -- <br class=""> You received this message because you are subscribed to the Google Groups "cp2k" group.<br class=""> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" class="">cp2k+unsubscribe@googlegroups.com</a>.<br class=""> 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" class="">https://groups.google.com/d/msgid/cp2k/320932bf-c9bc-48b5-90f0-7e73d665de7an%40googlegroups.com</a>.<br class=""> </div></blockquote></div><br class=""></div><br class=""><br class=""><div class=""> <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; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><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; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><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; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><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; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><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-variant-position: 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; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">==============================</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-variant-position: 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; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Thomas D. 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