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 &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 320 &END MGRID &QS EPS_DEFAULT 1.0E-10 WF_INTERPOLATION ASPC EXTRAPOLATION_ORDER 3 &END QS &SCF SCF_GUESS ATOMIC MAX_SCF 90 EPS_SCF 1.0E-6 &OT ON...
MAX_ITER 2000 &PRINT &WANNIER_CENTERS IONS+CENTERS FILENAME =methanol_wannier.xyz &EACH MD 5 &...
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...
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...
REAL(KIND=dp), PARAMETER :: contract = 0.38_dp, logc = LOG(MAX(1.0_dp - contract, contract)) INTEGER :: iter REAL(KIND=dp) :: a, ar2, d, epsiter, g, r, rhigh, rlow, & rmid, t IF (PRESENT(epsin)) THEN epsiter = epsin ELSE epsiter = EPSILON(epsiter)*(1.0E-12_dp...
MAX_IPOL_ITER 100 MAX_MULTIPOLE_EXPANSION DIPOLE POL_SCF SELF_CONSISTENT &END MULTIPOLES &END EWALD &END POISSON &END MM &SUBSYS &CELL ABC 18.6206 18.6206 18.6206 PERIODIC XYZ &END CELL &KIND OW ELEMENT O MASS 15.99940 &END KIND &KIND HW ...