具体操作上，原子磁矩给个大概，然后多重度按给出的磁矩计算得到，然后再设定RELAX_Multiplicity，这样...
不确定RELAX_MULTIPLICITY 0.0001关键词是否生效（其中每轮优化的Integrated absolute spin density 有变...
示例磁性的Fe(bcc)原胞的计算,介绍RELAX_MULTIPLICITY和FIXED_MAGNETIC_MOMENT的用法,给出优化Ni晶体原子自旋磁矩的练习。介绍怎么借助Materials project里的信息设置初猜磁矩。介绍怎么以非自旋极化方式计算二重态体系。说明GFN-xTB计算对开壳层体系的处理方式,介绍noncollinear磁性体系。 DFT+U的计算(约50页):介绍DFT+...
第二种方案是自动进行多重度的猜测,使用RELAX_MULTIPLICITY关键词。类似的方法在Dmol3程序中也有实现。下面是使用这种方法进行计算使用的输入文件: &DFT LSD BAS1S_SET_F1LE_NAME./BASIS_MOLOPT POTENTIAL_FILE_NAME./rr_pot WFN_RESTART_FILE_NAME./cp2k-RESTART.wfnCHARGE0 RELAX.MULTiP0.001 &MGRID CUTOFF300 ...
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* More robust implementation of exp_radius_fast relying on an estimation of sampling width plus additional knowledge such as no distraction from local maximum value ahead (threshold can be reached at infinity). Previously, exp_radius_fast used integration method based on derivatives of the Gaussian...
123&DFT45BASIS_SET_FILE_NAME ./BASIS_MOLOPT67POTENTIAL_FILE_NAME ./POTENTIAL89CHARGE01011MULTIPLICITY11213&SCF1415SCF_GUESS ATOMIC1617EPS_SCF1.0E-61819MAX_SCF502021&OUTER_SCF2223MAX_SCF102425&END OUTER_SCF2627&OT2829# My scheme3031PRECONDITIONER FULL_SINGLE_INVERSE3233MINIMIZER DIIS3435N_DIIS73637...
也尝试了很多不同的RELAX_MULTIPLICITY值，如果这个值过大，会发生类似自旋反转的现象，且显示的...
MULTIPLICITY 1 #Spin multiplicity &QS EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx ...
结构优化时的SCF持续震荡，无法收敛，请问这是什么原因导致的呢？而且即便加了relax_multiplicity之后也...