EPS_SCF 1.0E-05&END OUTER_SCF&PRINT&RESTART LOG_PRINT_KEY&END&END&END SCF&XC&XC_FUNCTIONAL REVPBE&END XC_FUNCTIONAL&vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL&PAIR_POTENTIAL TYPE DFTD2 SCALING 1.0 R_CUTOFF [angstrom] 16&END PAIR_POTENTIAL&END vdW_POTENTIAL&END XC&END DFT @ENDIF @...
&PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3(BJ)REFERENCE_FUNCTIONAL PBE #CALCULATE_...
POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 REFERENCE_FUNCTIONAL BLYP PARAMETER_FILE_...
POTENTIAL_FILE_NAME /public/home/users/hebtu001/cp2k-7.1.0/data/GTH_POTENTIALS UKS T &SCF MA...
&PAIR_POTENTIAL TYPE DFTD3 PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE &END PAIR_POTENTIAL &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &TOPOLOGY COORDINATE XYZ COORD_FILE_NAME xxxx.xyz &END TOPOLOGY &CELL ABC a b c ALPHA_BETA_GAMMA 90.0 90.0 120.0 ...
POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3 REFERENCE_FUNCTIONAL PBE0 R_CUTOFF [angstrom] 16 &END &END VDW_POTENTIAL &END XC OUTPUT --- OT --- Step Update method Time Convergence Total energy Change --- Trace(PS): 512.0000000000 Electronic density...
&PAIR_POTENTIAL TYPE DFTD3 R_CUTOFF 15 LONG_RANGE_CORRECTION TRUE REFERENCE_FUNCTIONAL revPBE0 PARAMETER_FILE_NAME dftd3.dat &END &END &XC_GRID XC_DERIV SPLINE2 &END &END XC &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD MO_DIAG &END AUXILIARY_DENSITY_MATRI...
optimize_dmfet_potential.F optimize_embedding_potential.F optimize_input.F outer_scf_control_types.F pair_potential.F pair_potential_coulomb.F pair_potential_types.F pair_potential_util.F pao_input.F pao_io.F pao_linpot_full.F pao_linpot_rotinv.F pao_main.F pao_methods.F pao_ml.F pa...
POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 6.0 T_C_G_DATA t_c_g.dat &END INTERACTION_POTENTIAL &END HF 3 积分屏蔽 积分屏蔽(integral screening)是指尽可能在不明显牺牲精度的前提下减少要计算的ERI的量,这对于CP2K杂化泛函计算的耗时和内存使用量有至关重要的影响!上一节的库仑截断本身就是一种积分屏蔽策略...
A level shift circuit that converts a level of an input signal having a logic level at a first input electric potential and a logic level at a second input electric potential and that generates an output signal having a logic level at a ... Hiroaki JO - US 被引量: 3发表: 2008年 Lev...