Scf_density_convergence 1.0000e-004 Scf_charge_mixing 0.2000 Scf_spin_mixing 0.5000 S...
还没开始第一轮优化即出现报错：>>> Convergence criterion not met.SCF Done: E(UPBE1PBE) = ...
There are no empty bands for at least one k-point and spin;this may slow the convergence and/or lead to an inaccurate ground state. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of about ...
在自洽过程(Calculator)中使用的 k 网格与固体态密度计算(DensityOfStates)和器件的电子输运计算(TranmissionSpectrum)中的 k 网格是不同的,后者往往需要更密的采样格点,并单独进行设置和收敛测试。 器件体系自洽时的的 C 方向 k 点数具有不同的意义,由于器件体系 C 方向并没有周期性,因此所取的 C 方向 k 点...
尝试开启关键词 IGNORE_CONVERGENCE_FAILURE，在进行了SCF不收敛的几步几何优化后，新结构的SCF仍不收敛....
In case of SCF convergence problems, seeSCF Convergence Guidelines for ADF At each cycle the electron density is computed as a sum of occupied orbitals squared; the new density defines the potential from which the orbitals are re-computed. The cycle is repeated until convergence is reached. To...
thispaperanalysestheparametersinthesimplemixingalgorithmfinallygivesagroupofnewparame・terstoimprovetheconvergence.WeapplythemethodintheSCFiterationstepsandnumericallyobtainasatisfyingresult.KeyWords:SCF;eigenvalueproblem;densitymatrix;chargedensitymixing;sim-piemixingChineseLibraryClassificationnumber:0241.6一Ⅳ一 前言-...
The self-consistent field (SCF) method is the standard algorithm for finding electronic structure configurations within Hartree-Fock and density functional theory. SCF is an iterative procedure and can, depending on the situation at hand, sometimes be difficult to converge. Indeed, convergence problems...
Sets the SCF convergence criterion to 10-N. SCF convergence requires both <10-N RMS change in the density matrix and <10-(N-2) maximum change in the density matrix. Note that the energy change is not used to test convergence; however, an SCF 10-N RMS density matrix change typically co...
convergenceab initio SCF calculationsdensity matrixeigenvectorsdiagonalization/ A3120 Specific calculations and results for atoms and moleculesSome experiences obtained from ab initio SCF calculations are discussed in the present paper. It was found e.g. that the convergence of the density matrix or that...