a GEO_OPT calculation of calcite
何梦佳
mengjiah... at gmail.com
Thu May 7 11:56:28 UTC 2015
Dear CP2K users,
I have been trying to do a GEO_OPT calculation of calcite (2*2*1) with a
basis set: DZVP-MOLOPT, but keep
getting this error:
ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor ***
*** 0 err=-300 condition FAILED at line 92
Any suggestions on what I might try to prevent this error?
Mengjia
------------
Here is my detailed inp file (the xyz is grabed from
http://rruff.geo.arizona.edu/AMS/amcsd.php):
------------
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR NUMERICAL
&DFT
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_MOLOPT
CHARGE 0
&MGRID
CUTOFF 280
&END MGRID
&QS
&END QS
&SCF
&OT T
MINIMIZER DIIS
&END OT
EPS_SCF 1.0E-6
SCF_GUESS RESTART
MAX_SCF 50
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 3
&END
&END SCF
&XC
&XC_FUNCTIONAL BLYP #PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 9.98 9.98 17.06
ALPHA_BETA_GAMMA 90.0000 90.0000 120.0000
&END CELL
&COORD
Ca 0.000000 0.000000 0.000000
Ca 2.881000 0.000000 5.687000
Ca 1.440000 2.495000 11.374000
Ca 0.000000 0.000000 8.531000
Ca 2.881000 0.000000 14.218000
Ca 1.440000 2.495000 2.844000
C 0.000000 0.000000 4.265000
C 2.881000 0.000000 9.953000
C 1.440000 2.495000 15.640000
C 0.000000 0.000000 12.796000
C 2.881000 0.000000 1.422000
C 1.440000 2.495000 7.109000
O 1.114000 -0.643000 4.265000
O 3.995000 -0.643000 9.953000
O 2.555000 1.852000 15.640000
O 0.000000 1.286000 4.265000
O 2.881000 1.286000 9.953000
O 1.440000 3.781000 15.640000
O 3.207000 1.852000 4.265000
O 1.767000 -0.643000 9.953000
O 0.326000 1.852000 15.640000
O 3.207000 -1.852000 12.796000
O 1.767000 0.643000 1.422000
O 0.326000 3.138000 7.109000
O 0.000000 3.704000 12.796000
O 2.881000 -1.286000 1.422000
O 1.440000 1.209000 7.109000
O 1.114000 0.643000 12.796000
O 3.995000 0.643000 1.422000
O 2.555000 3.138000 7.109000
Ca 4.321000 -2.495000 0.000000
Ca 7.202000 -2.495000 5.687000
Ca 5.762000 0.000000 11.374000
Ca 4.321000 -2.495000 8.531000
Ca 7.202000 -2.495000 14.218000
Ca 5.762000 0.000000 2.844000
C 4.321000 -2.495000 4.265000
C 7.202000 -2.495000 9.953000
C 5.762000 0.000000 15.640000
C 4.321000 -2.495000 12.796000
C 7.202000 -2.495000 1.422000
C 5.762000 0.000000 7.109000
O 5.436000 -3.138000 4.265000
O 8.317000 -3.138000 9.953000
O 6.876000 -0.643000 15.640000
O 4.321000 -1.209000 4.265000
O 7.202000 -1.209000 9.953000
O 5.762000 1.286000 15.640000
O 7.529000 -0.643000 4.265000
O 6.088000 -3.138000 9.953000
O 4.648000 -0.643000 15.640000
O 7.529000 -4.347000 12.796000
O 6.088000 -1.852000 1.422000
O 4.648000 0.643000 7.109000
O 4.321000 1.209000 12.796000
O 7.202000 -3.781000 1.422000
O 5.762000 -1.286000 7.109000
O 5.436000 -1.852000 12.796000
O 8.317000 -1.852000 1.422000
O 6.876000 0.643000 7.109000
Ca 0.000000 4.990000 0.000000
Ca 2.881000 4.990000 5.687000
Ca 1.440000 7.485000 11.374000
Ca 0.000000 4.990000 8.531000
Ca 2.881000 4.990000 14.218000
Ca 1.440000 7.485000 2.844000
C 0.000000 4.990000 4.265000
C 2.881000 4.990000 9.953000
C 1.440000 7.485000 15.640000
C 0.000000 4.990000 12.796000
C 2.881000 4.990000 1.422000
C 1.440000 7.485000 7.109000
O 1.114000 4.347000 4.265000
O 3.995000 4.347000 9.953000
O 2.555000 6.842000 15.640000
O 0.000000 6.276000 4.265000
O 2.881000 6.276000 9.953000
O 1.440000 8.771000 15.640000
O 3.207000 6.842000 4.265000
O 1.767000 4.347000 9.953000
O 0.326000 6.842000 15.640000
O 3.207000 3.138000 12.796000
O 1.767000 5.633000 1.422000
O 0.326000 8.128000 7.109000
O 0.000000 8.694000 12.796000
O 2.881000 3.704000 1.422000
O 1.440000 6.199000 7.109000
O 1.114000 5.633000 12.796000
O 3.995000 5.633000 1.422000
O 2.555000 8.128000 7.109000
Ca 4.321000 2.495000 0.000000
Ca 7.202000 2.495000 5.687000
Ca 5.762000 4.990000 11.374000
Ca 4.321000 2.495000 8.531000
Ca 7.202000 2.495000 14.218000
Ca 5.762000 4.990000 2.844000
C 4.321000 2.495000 4.265000
C 7.202000 2.495000 9.953000
C 5.762000 4.990000 15.640000
C 4.321000 2.495000 12.796000
C 7.202000 2.495000 1.422000
C 5.762000 4.990000 7.109000
O 5.436000 1.852000 4.265000
O 8.317000 1.852000 9.953000
O 6.876000 4.347000 15.640000
O 4.321000 3.781000 4.265000
O 7.202000 3.781000 9.953000
O 5.762000 6.276000 15.640000
O 7.529000 4.347000 4.265000
O 6.088000 1.852000 9.953000
O 4.648000 4.347000 15.640000
O 7.529000 0.643000 12.796000
O 6.088000 3.138000 1.422000
O 4.648000 5.633000 7.109000
O 4.321000 6.199000 12.796000
O 7.202000 1.209000 1.422000
O 5.762000 3.704000 7.109000
O 5.436000 3.138000 12.796000
O 8.317000 3.138000 1.422000
O 6.876000 5.633000 7.109000
&END COORD
&KIND C
BASIS_SET DZVP-MOLOPT-GTH-q4 #SR
POTENTIAL GTH-BLYP-q4
MASS 2.016
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-GTH-q6 #SR
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND Ca
BASIS_SET DZVP-MOLOPT-SR-GTH-q10
POTENTIAL GTH-BLYP-q10
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT calcite
RUN_TYPE GEO_OPT
PRINT_LEVEL MEDIUM
&PRINT
&EACH
&END EACH
&END PRINT
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 7000
MAX_FORCE 3.0E-4
OPTIMIZER BFGS
&BFGS
&RESTART
&END RESTART
&END BFGS
&END GEO_OPT
&PRINT
&TRAJECTORY
&EACH
MD 1
&END EACH
&END TRAJECTORY
&RESTART_HISTORY
&EACH
MD 1000
&END EACH
&END RESTART_HISTORY
&RESTART
BACKUP_COPIES 2
&EACH
MD 1
&END EACH
&END RESTART
&END PRINT
&END MOTION
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