[CP2K-user] [CP2K:16475] CP2K not converging
Thomas Kühne
tkuehne at gmail.com
Thu Jan 20 13:17:33 UTC 2022
Dear Ketong Shao,
hard to say without output. However, I suspect that your SCF may slowly converging. But what can be
said is that SD is not the optimal choice to optimize the geometry, please use LBFGS instead, it’s much
fast …
Greetings,
Thomas Kühne
> Am 23.12.2021 um 04:07 schrieb Ketong Shao <ketong_shao at berkeley.edu>:
>
> 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:
>
> -------- Informations at step = 20 ------------
> Optimization Method = SD
> Total Energy = -1889.4902326283
> Real energy change = -0.0046855940
> Decrease in energy = YES
> Used time = 2067.755
>
> Convergence check :
> Max. step size = 0.0320624632
> Conv. limit for step size = 0.0010000000
> Convergence in step size = NO
> RMS step size = 0.0075760205
> Conv. limit for RMS step = 0.0010000000
> Convergence in RMS step = NO
> Max. gradient = 0.0095505699
> Conv. limit for gradients = 0.0010000000
> Conv. for gradients = NO
> RMS gradient = 0.0022566985
> Conv. limit for RMS grad. = 0.0010000000
> Conv. for gradients = NO
> ---------------------------------------------------
>
> Also, I am not quite sure about the potential and basis set I am using... Here is the input profile
>
> &GLOBAL
> PRINT_LEVEL LOW
> PROJECT_NAME Al2O3_ele_geo_opt
> RUN_TYPE GEO_OPT
> &END GLOBAL
> &MOTION
> &CONSTRAINT
> &FIXED_ATOMS
> COMPONENTS_TO_FIX XYZ
> 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
> &END FIXED_ATOMS
> &END CONSTRAINT
> &GEO_OPT
> MAX_FORCE 0.001
> RMS_DR 0.001
> RMS_FORCE 0.001
> OPTIMIZER CG
> MAX_DR 0.001
> TYPE MINIMIZATION
> MAX_ITER 200
> &CG
> MAX_STEEP_STEPS 200
> RESTART_LIMIT 0.9
> &END CG
> &END GEO_OPT
> &END MOTION
> &FORCE_EVAL
> METHOD Quickstep
> &SUBSYS
> &CELL
> B 0.0 13.11625361 0.0
> A 14.415083490000002 0.0 0.0
> PERIODIC XY
> C 0.0 0.0 48.20941833110709
> &END CELL
> &COORD
> Al 0.0 1.93994637 20.0
> Al 0.0 11.17630724 20.0
> Al 2.40251392 0.24609589 21.38709206
> Al 2.40251392 4.12598864 21.38709206
> Al 0.0 6.31203091 22.77418411
> Al 0.0 2.43213816 22.77418411
> Al 0.0 4.61818043 20.0
> Al 0.0 8.49807318 20.0
> Al 2.40251392 10.68411545 21.38709206
> Al 2.40251392 6.8042227 21.38709206
> Al 0.0 8.99026497 22.77418411
> Al 14.41508349 12.87015772 22.77418411
> O 1.47104005 3.2790634 20.0
> O 3.33398778 9.83719021 20.0
> O 1.66699389 3.2790634 22.88731811
> O 0.73552003 9.83719021 21.27395805
> O 13.67956346 3.2790634 21.27395805
> O 3.13803394 9.83719021 22.88731811
> O 1.66699389 12.02323248 22.66105011
> O 3.13803394 5.46510567 20.113134
> O 1.66699389 12.02323248 20.113134
> O 3.13803394 5.46510567 22.66105011
> O 3.87355397 12.02323248 21.38709206
> O 0.93147386 5.46510567 21.38709206
> O 1.47104005 7.65114794 22.77418411
> O 12.94404344 1.09302113 22.77418411
> O 13.67956346 7.65114794 21.50022606
> O 0.73552003 1.09302113 24.04814216
> O 13.67956346 7.65114794 24.04814216
> O 0.73552003 1.09302113 21.50022606
> Al 4.80502783 1.93994637 20.0
> Al 4.80502783 11.17630724 20.0
> Al 7.20754175 0.24609589 21.38709206
> Al 7.20754175 4.12598864 21.38709206
> Al 4.80502783 6.31203091 22.77418411
> Al 4.80502783 2.43213816 22.77418411
> Al 4.80502783 4.61818043 20.0
> Al 4.80502783 8.49807318 20.0
> Al 7.20754175 10.68411545 21.38709206
> Al 7.20754175 6.8042227 21.38709206
> Al 4.80502783 8.99026497 22.77418411
> Al 4.80502783 12.87015772 22.77418411
> O 6.27606788 3.2790634 20.0
> O 8.13901561 9.83719021 20.0
> O 6.47202172 3.2790634 22.88731811
> O 5.54054786 9.83719021 21.27395805
> O 4.0695078 3.2790634 21.27395805
> O 7.94306177 9.83719021 22.88731811
> O 6.47202172 12.02323248 22.66105011
> O 7.94306177 5.46510567 20.113134
> O 6.47202172 12.02323248 20.113134
> O 7.94306177 5.46510567 22.66105011
> O 8.6785818 12.02323248 21.38709206
> O 5.73650169 5.46510567 21.38709206
> O 6.27606788 7.65114794 22.77418411
> O 3.33398778 1.09302113 22.77418411
> O 4.0695078 7.65114794 21.50022606
> O 5.54054786 1.09302113 24.04814216
> O 4.0695078 7.65114794 24.04814216
> O 5.54054786 1.09302113 21.50022606
> Al 9.61005566 1.93994637 20.0
> Al 9.61005566 11.17630724 20.0
> Al 12.01256958 0.24609589 21.38709206
> Al 12.01256958 4.12598864 21.38709206
> Al 9.61005566 6.31203091 22.77418411
> Al 9.61005566 2.43213816 22.77418411
> Al 9.61005566 4.61818043 20.0
> Al 9.61005566 8.49807318 20.0
> Al 12.01256958 10.68411545 21.38709206
> Al 12.01256958 6.8042227 21.38709206
> Al 9.61005566 8.99026497 22.77418411
> Al 9.61005566 12.87015772 22.77418411
> O 11.08109571 3.2790634 20.0
> O 12.94404344 9.83719021 20.0
> O 11.27704955 3.2790634 22.88731811
> O 10.34557569 9.83719021 21.27395805
> O 8.87453563 3.2790634 21.27395805
> O 12.7480896 9.83719021 22.88731811
> O 11.27704955 12.02323248 22.66105011
> O 12.7480896 5.46510567 20.113134
> O 11.27704955 12.02323248 20.113134
> O 12.7480896 5.46510567 22.66105011
> O 13.48360963 12.02323248 21.38709206
> O 10.54152952 5.46510567 21.38709206
> O 11.08109571 7.65114794 22.77418411
> O 8.13901561 1.09302113 22.77418411
> O 8.87453563 7.65114794 21.50022606
> O 10.34557569 1.09302113 24.04814216
> O 8.87453563 7.65114794 24.04814216
> O 10.34557569 1.09302113 21.50022606
> Al 12.01256958 1.93994637 24.16127617
> Al 12.01256958 11.17630724 24.16127617
> Al 0.0 0.24609589 25.54836822
> Al 0.0 4.12598864 25.54836822
> Al 12.01256958 6.31203091 26.93546028
> Al 12.01256958 2.43213816 26.93546028
> Al 12.01256958 4.61818043 24.16127617
> Al 12.01256958 8.49807318 24.16127617
> Al 0.0 10.68411545 25.54836822
> Al 0.0 6.8042227 25.54836822
> Al 12.01256958 8.99026497 26.93546028
> Al 12.01256958 12.87015772 26.93546028
> O 13.48360963 3.2790634 24.16127617
> O 0.93147386 9.83719021 24.16127617
> O 13.67956346 3.2790634 27.04859428
> O 12.7480896 9.83719021 25.43523422
> O 11.27704955 3.2790634 25.43523422
> O 0.73552003 9.83719021 27.04859428
> O 13.67956346 12.02323248 26.82232628
> O 0.73552003 5.46510567 24.27441017
> O 13.67956346 12.02323248 24.27441017
> O 0.73552003 5.46510567 26.82232628
> O 1.47104005 12.02323248 25.54836822
> O 12.94404344 5.46510567 25.54836822
> O 13.48360963 7.65114794 26.93546028
> O 10.54152952 1.09302113 26.93546028
> O 11.27704955 7.65114794 25.66150222
> O 12.7480896 1.09302113 28.20941833
> O 11.27704955 7.65114794 28.20941833
> O 12.7480896 1.09302113 25.66150222
> Al 2.40251392 1.93994637 24.16127617
> Al 2.40251392 11.17630724 24.16127617
> Al 4.80502783 0.24609589 25.54836822
> Al 4.80502783 4.12598864 25.54836822
> Al 2.40251392 6.31203091 26.93546028
> Al 2.40251392 2.43213816 26.93546028
> Al 2.40251392 4.61818043 24.16127617
> Al 2.40251392 8.49807318 24.16127617
> Al 4.80502783 10.68411545 25.54836822
> Al 4.80502783 6.8042227 25.54836822
> Al 2.40251392 8.99026497 26.93546028
> Al 2.40251391 12.87015772 26.93546028
> O 3.87355397 3.2790634 24.16127617
> O 5.73650169 9.83719021 24.16127617
> O 4.0695078 3.2790634 27.04859428
> O 3.13803394 9.83719021 25.43523422
> O 1.66699389 3.2790634 25.43523422
> O 5.54054786 9.83719021 27.04859428
> O 4.0695078 12.02323248 26.82232628
> O 5.54054786 5.46510567 24.27441017
> O 4.0695078 12.02323248 24.27441017
> O 5.54054786 5.46510567 26.82232628
> O 6.27606788 12.02323248 25.54836822
> O 3.33398778 5.46510567 25.54836822
> O 3.87355397 7.65114794 26.93546028
> O 0.93147386 1.09302113 26.93546028
> O 1.66699389 7.65114794 25.66150222
> O 3.13803394 1.09302113 28.20941833
> O 1.66699389 7.65114794 28.20941833
> O 3.13803394 1.09302113 25.66150222
> Al 7.20754175 1.93994637 24.16127617
> Al 7.20754175 11.17630724 24.16127617
> Al 9.61005566 0.24609589 25.54836822
> Al 9.61005566 4.12598864 25.54836822
> Al 7.20754175 6.31203091 26.93546028
> Al 7.20754175 2.43213816 26.93546028
> Al 7.20754175 4.61818043 24.16127617
> Al 7.20754175 8.49807318 24.16127617
> Al 9.61005566 10.68411545 25.54836822
> Al 9.61005566 6.8042227 25.54836822
> Al 7.20754175 8.99026497 26.93546028
> Al 7.20754175 12.87015772 26.93546028
> O 8.6785818 3.2790634 24.16127617
> O 10.54152952 9.83719021 24.16127617
> O 8.87453563 3.2790634 27.04859428
> O 7.94306177 9.83719021 25.43523422
> O 6.47202172 3.2790634 25.43523422
> O 10.34557569 9.83719021 27.04859428
> O 8.87453563 12.02323248 26.82232628
> O 10.34557569 5.46510567 24.27441017
> O 8.87453563 12.02323248 24.27441017
> O 10.34557569 5.46510567 26.82232628
> O 11.08109571 12.02323248 25.54836822
> O 8.13901561 5.46510567 25.54836822
> O 8.6785818 7.65114794 26.93546028
> O 5.73650169 1.09302113 26.93546028
> O 6.47202172 7.65114794 25.66150222
> O 7.94306177 1.09302113 28.20941833
> O 6.47202172 7.65114794 28.20941833
> O 7.94306177 1.09302113 25.66150222
> &END COORD
> &KIND O
> POTENTIAL GTH-PBE-q6
> BASIS_SET DZVP-MOLOPT-SR-GTH
> &END KIND
> &KIND Al
> POTENTIAL GTH-PBE-q3
> BASIS_SET DZVP-MOLOPT-SR-GTH
> &END KIND
> &END SUBSYS
> &DFT
> POTENTIAL_FILE_NAME GTH_POTENTIALS
> ! BASIS_SET_FILE_NAME BASIS_SET
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> ! &EXTERNAL_POTENTIAL
> ! FUNCTION (A/B)*Z
> ! PARAMETERS A
> ! PARAMETERS B
> ! VALUES [eV] 3.0E-4
> ! VALUES [angstrom] 1
> ! &END EXTERNAL_POTENTIAL
> &MGRID
> REL_CUTOFF 60
> NGRIDS 4
> CUTOFF [Ry] 400
> &END MGRID
> &QS
> EPS_PGF_ORB 1e-07
> EPS_DEFAULT 1e-07
> &END QS
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &END XC
> &SCF
> EPS_SCF 1e-05
> MAX_SCF 100
> SCF_GUESS ATOMIC
> EPS_EIGVAL 1e-5
> &OT T
> PRECONDITIONER FULL_SINGLE_INVERSE
> MINIMIZER CG
> LINESEARCH 3PNT
> &END OT
> ! &DIAGONALIZATION ON
> ! ALGORITHM OT
> ! &END DIAGONALIZATION
> &MIXING T
> METHOD PULAY_MIXING
> ALPHA 0.5
> NBUFFER 5
> &END MIXING
> &OUTER_SCF ON
> MAX_SCF 5
> EPS_SCF 1e-5
> &END OUTER_SCF
> &END SCF
> &END DFT
> &END FORCE_EVAL
>
>
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726
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