SCF converged but in the end process SCF not converged
Linda Sundarti
linda... at gmail.com
Fri Jun 5 10:37:03 UTC 2015
Hai everybody....
I get problem SCF converged but in the end process SCF not converged when
running MD in my NVT system. This is my input file:
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME gth_basis_sets
POTENTIAL_FILE_NAME gth_potentials
LSD
&MGRID
CUTOFF 500
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&SCF
SCF_GUESS RANDOM
EPS_SCF 1.0E-7
# MIXING 0.3
&OUTER_SCF
EPS_SCF 1.0E-7
MAX_SCF 200
&END
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
ENERGY_GAP 0.001
&END
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&XC_GRID
XC_SMOOTH_RHO NN10
XC_DERIV SPLINE2_SMOOTH
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 9.8528 9.8528 9.8528
&END CELL
&COORD
C 0.8200000000 2.1240000000 -0.4840000000
C 1.3990000000 1.9320000000 0.9110000000
C 2.8820000000 2.2820000000 0.9110000000
C 3.7060000000 1.0020000000 0.9110000000
C 5.1480000000 1.3130000000 0.5340000000
C 2.2750000000 -0.7410000000 -4.2130000000
C 1.9580000000 -1.3140000000 -2.8370000000
C 3.8630000000 -3.4070000000 -0.8160000000
C 3.6070000000 -1.5980000000 1.5520000000
C 3.7740000000 -1.1050000000 0.1210000000
C 3.1140000000 -2.0810000000 -0.8450000000
H 2.0560000000 -2.2450000000 -0.5410000000
H 1.3360000000 -0.5870000000 -2.2680000000
H 1.4000000000 -2.2700000000 -2.9530000000
H 3.6270000000 -3.9560000000 0.1220000000
H 4.9620000000 -3.2370000000 -0.8530000000
H 1.3270000000 -0.5530000000 -4.7650000000
H 2.8970000000 -1.4680000000 -4.7820000000
H 2.8330000000 0.2150000000 -4.0970000000
H -2.6860000000 0.8360000000 1.7740000000
H 4.4800000000 0.1190000000 -1.7200000000
H 0.2260000000 -3.5330000000 -4.0670000000
H -0.2700000000 -2.0470000000 -1.5860000000
H 4.9140000000 5.1960000000 0.9110000000
H 6.4730000000 5.6350000000 0.9110000000
H 6.0040000000 4.3130000000 1.7220000000
H 14.4510000000 1.1680000000 0.9110000000
H 15.4740000000 -0.1030000000 0.9110000000
H 1.6170000000 2.4930000000 -1.1680000000
H -2.8700000000 1.5890000000 0.9110000000
H 3.3400000000 -3.5520000000 -2.7090000000
H -3.2220000000 -0.0040000000 0.9110000000
H 14.5130000000 -0.3370000000 0.9110000000
H 15.4520000000 -1.6710000000 0.9110000000
H -2.7350000000 0.2090000000 0.9110000000
H -3.1390000000 -1.3720000000 0.9110000000
H -0.0070000000 2.8680000000 -0.4440000000
H 4.1310000000 2.8360000000 2.4990000000
H 0.4270000000 1.1530000000 -0.8600000000
H 0.8410000000 2.5900000000 1.6140000000
H 3.1450000000 2.9370000000 0.0510000000
H 3.7040000000 0.5340000000 1.9210000000
H 5.7440000000 0.3730000000 0.5360000000
H 5.5790000000 2.0260000000 1.2710000000
H 5.1760000000 1.7670000000 -0.4820000000
H 2.7530000000 3.8270000000 2.3200000000
H 4.6080000000 -1.7430000000 2.0150000000
H 3.0340000000 -0.8440000000 2.1390000000
H 3.0550000000 -2.5640000000 1.5500000000
H 4.8630000000 -1.0180000000 -0.0920000000
N 3.1080000000 2.8450000000 2.2830000000
O 1.2840000000 0.5880000000 1.2960000000
O 3.1400000000 0.1360000000 -0.0350000000
O 3.1520000000 -1.5510000000 -2.1420000000
O 3.4410000000 -4.1530000000 -1.9260000000
O 2.4670000000 2.1130000000 3.1700000000
O 2.4840000000 -0.5110000000 3.4210000000
O 2.8780000000 0.3920000000 1.0830000000
O 0.3750000000 0.4770000000 2.1850000000
O -1.8280000000 -0.3270000000 4.2540000000
O 2.5430000000 -0.8690000000 0.5020000000
O 3.2340000000 -2.6810000000 -2.2420000000
O 1.0940000000 -3.5600000000 -3.7010000000
O 0.6480000000 -2.2250000000 -1.4720000000
O 5.8490000000 4.8640000000 0.9110000000
O 15.3290000000 0.8280000000 0.9110000000
O -2.5860000000 0.6910000000 0.9110000000
O 15.3670000000 -0.7330000000 0.9110000000
O -2.4810000000 -0.6980000000 0.9110000000
O 1.5850000000 -1.0770000000 -3.5310000000
P 2.0820000000 0.5710000000 2.4770000000
P 1.6120000000 -2.3540000000 -2.7610000000
W -1.4710000000 0.3240000000 2.7600000000
W 3.4790000000 -1.0730000000 -1.1850000000
&END COORD
&KIND H
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND C
BASIS_SET DZVP-GTH
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND N
BASIS_SET DZVP-GTH
POTENTIAL GTH-BLYP-q5
&END KIND
&KIND W
BASIS_SET DZVP-GTH
POTENTIAL GTH-BLYP-q14
&END KIND
&KIND P
BASIS_SET DZVP-GTH
POTENTIAL GTH-BLYP-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT CSPWA-kondisi-1
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.000001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 10
TIMESTEP 0.5
TEMPERATURE 298.0
&THERMOSTAT
TYPE CSVR
&CSVR
TIMECON 100.0
&END CSVR
&END THERMOSTAT
&END MD
&END MOTION
Maybe everybody ever got same problem, please help me.
Thank you..
Cheers,
Linda Windia
Institut Teknologi Sepuluh Nopember- Indonesia
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