[CP2K-user] [CP2K:16408] CP2K not converging
Ketong Shao
ketong_shao at berkeley.edu
Thu Dec 23 03:07:23 UTC 2021
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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