在以下几行中可以对几何优化的最大次数和力的收敛精度进行手动设置。 MAX_ITER 400 #Maximum number of geometry optimization #The following thresholds of geometry convergence are the default ones MAX_DR 3E-3 #Maximum geometry change RMS_DR 1.5E-3 #RMS geometry change MAX_FORCE 4.5E-4 #Maximum for...
MAX_DR和RMS_DR是相较于前一步的 最大位移 和 根均方原子位移 的阈值 , 单位都是Bohr; MAX_FORCE和RMS_FORCE是 最大原子力 和 根均方原子力 的阈值, 单位(Bohr/Hartree) 就跟LAMMPS的minimize参数一样. 不过这里DR是什么的简写想不太明白 几何结构只有在四个标准都复合的情况下才会停止. MAX_ITER 显然...
有时候我发现到了50轮时收敛精度还很差,故有可能在某些情况下由于这个问题导致初猜质量烂,不利于实际体系的SCF收敛。我发现可以通过atom_kind_orbitals.F里atom%optimization%max_iter修改迭代次数上限,比如改成300然后重新编译,一般孤立原子的SCF就都能收敛了。 • 如果加了外电场时SCF很难收敛,可能是外电场过大...
PRINT_LEVEL LOW&END GLOBAL&MOTION&GEO_OPT MAX_ITER200MAX_FORCE0.0009725OPTIMIZER BFGS&END GEO_OPT 很明显,博主进行的是几何优化计算,是静态的。当时回看手册,EFIELD要进行的是含时的,非静态的,非周期性的计算。 CP2K官网对于EFIELD模块的注释 所以施加匀强电场时,尤其对于静态计算,是不能使用EFIELD的,这就...
MAX_SCF 90 EPS_SCF 1.0E-6 &OT ON MINIMIZER DIIS &END OT &PRINT &RESTART OFF &END RESTART &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE &PBE PARAMETRIZATION REVPBE &END PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL ...
GeometryoptimisationalgorithmMAX_ITER4500!Maximumnumberofiterations&END&PRINT!Printingpropertiesduringageometryoptimizationrun&TRAJECTORY!ControlstheoutputofthetrajectoryFORMATXYZ!Formatoftheoutputtrajectory:XYZ&EACH!Newtrajectoryframewillbeprintedeach500stepsGEO_OPT500&ENDEACH&ENDTRAJECTORY&RESTART!Thissectioncontrolsthe...
OT&PRINT&RESTART&EACHMD 0&END EACH&END RESTART&END PRINT&END SCF&LOCALIZEMETHOD CRAZYMAX_ITER ...
OT&PRINT&RESTART&EACHMD 0&END EACH&END RESTART&END PRINT&END SCF&LOCALIZEMETHOD CRAZYMAX_ITER ...
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(scf_control%outer_scf%max_scf + 1)) scf_env%outer_scf%count = cdft_control%constraint%count scf_env%outer_scf%iter_count = cdft_control%constraint%iter_count scf_env%outer_scf%deallocate_jacobian = cdft_control%constraint%deallocate_jacobian IF (ASSOCIATED(cdft_control%constraint%inv_...