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castep计算出错，请大侠看看这是什么问题！
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Atomic calculation performed for O: 1s2 2s2 2p4 Converged in 61 iterations to an ae energy of -2040.902 eV Identity difference: 4.10E-04 ============================================================ | Pseudopotential Report - Date of generation 27-03-2022 | ------------------------------------------------------------ | Element: O Ionic charge: 6.00 Level of theory: PBE | | Atomic Solver: Koelling-Harmon | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 2s 2.000 -0.881 | | 2p 4.000 -0.332 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.881 1.100 qc 0 | | 2 0 0.250 1.100 qc 0 | | 3 1 -0.332 1.100 qc 0 | | 4 1 0.250 1.100 qc 0 | | loc 2 0.000 1.100 pn 0 | | | | Augmentation charge Rinner = 0.769 | | Partial core correction Rc = 0.769 | ------------------------------------------------------------ | "2|1.1|14|18|21|20UU:21UU(qc=7)[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for O: 1s2 2s2 2p4 Converged in 61 iterations to an ae energy of -2040.902 eV --------------------------------------- AE eigenvalue nl 10 = -18.91475256 AE eigenvalue nl 20 = -0.88057101 AE eigenvalue nl 21 = -0.33186952 --------------------------------------- PS eigenvalue nl 20 = -0.88059206 PS eigenvalue nl 21 = -0.33182157 --------------------------------------- Maximum eigenvalue error: 4.80E-05 Derived cutoff energies: C= 14 M= 17 F= 20 E= 22 Checking for ghost states up to 1.49452 Ha No Ghost States Identified *************************************** Atomic calculation performed for Mn: 1s2 2s2 2p6 3s2 3p6 3d5 4s2 Converged in 93 iterations to an ae energy of -31518.815 eV Identity difference: 2.80E-03 Warning: ion_atom_descreen_psp: negative charge density encountered ============================================================ | Pseudopotential Report - Date of generation 27-03-2022 | ------------------------------------------------------------ | Element: Mn Ionic charge: 15.00 Level of theory: PBE | | Atomic Solver: Koelling-Harmon | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 3s 2.000 -3.156 | | 3p 6.000 -2.006 | | 3d 5.000 -0.249 | | 4s 2.000 -0.188 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -3.156 1.993 qc 0 | | 2 0 -0.188 1.993 qc 0 | | 3 0 0.250 1.993 qc 0 | | 4 1 -2.006 1.993 qc 0 | | 5 1 0.250 1.993 qc 0 | | 6 2 -0.249 1.993 qc 0 | | 7 2 0.250 1.993 qc 0 | | loc 3 0.000 1.993 pn 0 | | | | Augmentation charge Rinner = 0.697 | | Partial core correction Rc = 0.697 | ------------------------------------------------------------ | "3|2|2|0.7|11.4|14.7|19.1|30U:40UU:32UU:31UU(qc=6)[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for Mn: 1s2 2s2 2p6 3s2 3p6 3d5 4s2 Converged in 93 iterations to an ae energy of -31518.815 eV |
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2楼2022-07-14 08:38:31