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如题，在对一个cof环（192个原子）进行了dmol3电荷计算，出现了报错，求助需要如何调整，
感谢各位大佬指点一二
Publications of specific relevance to this calculation:
Density functional:
B88 exchange: Becke, Phys. Rev. A 38, 3098 (1988)
LYP correlation: Lee Yang Parr, Phys. Rev. B 37, 785 (1988)
The Generation and Use of Delocalized Internal Coordinates in Geometry optimization;
Baker Kessi Delley: J. Chem. Phys., 105, 192 (1996)
Andzelm Fitzgerald King-Smith: Chem. Phys. Lett., 335, 321 (2001)
Hardness conserving semilocal pseudopotentials; Delley: Phys. Rev. B 66, 155125 (2002)
Parallel eigenvalue solution:
Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations:
Auckenthaler, Blum, Bungartz, et al.: Parallel Computing 37, 783 (2011)
Warning: dspp takes precedence over using symmetrized basis
Calculation is Spin_restricted
Warning: molecule has been put into center of geometry coordinate system
Translated by 61.00822216517563 35.54873398408992 0.00326462085493
Symmetry group of the molecule: c1
** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES **
Searching for a Minimum
Input Coordinates (Angstroms)
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发表于 Post on 2024-10-10 16:56:56
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