START COMMENT 163 COARSE 272 MEDIUM 327 FINE 522 EXTREME ============================================================ | Pseudopotential Report - Date of generation 3-02-2012 | ------------------------------------------------------------ | Element: C Ionic charge: 4.00 Level of theory: PBE | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 2s 2.000 -0.505 | | 2p 2.000 -0.194 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.505 1.3951 qc 0 | | 2 0 0.250 1.3951 qc 0 | | 3 1 -0.194 1.3951 qc 0 | | 4 1 0.250 1.3951 qc 0 | | loc 2 0.000 1.3951 pn 0 | | | | Augmentation charge Rinner = 1.305 | | Partial core correction Rc = 1.305 | ------------------------------------------------------------ | "2|1.4|1.4|1.3|6|10|12|20:21(qc=6)#[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ END COMMENT 0 0 4 100.00000000 2 14.9407772919 14.9407660339 14.9407224044 14.9406182282 14.9404111891 14.9400506319 14.9394838354 14.9386615442 14.9375418999 14.9360924906 14.9342906162 14.9321223068 14.9295806597 14.9266640143 14.9233742862 14.9197156200 14.9156933427 14.9113131853 14.9065807287 14.9015010233 14.8960783854 14.8903163187 14.8842175344 14.8777840059 14.8710170340 14.8639172899 14.8564848515 14.8487192417 14.8406194784 14.8321841411 14.8234114346 14.8142992464 14.8048451822 14.7950465874 14.7849005694 14.7744040194 14.7635536473 14.7523460161 14.7407775725 14.7288446661 14.7165435576 14.7038704242 14.6908213667 14.6773924251 14.6635795958 14.6493788498 14.6347861425 14.6197974196 14.6044086162 14.5886156587 14.5724144746 14.5558009992 14.5387711906 14.5213210365 14.5034465555 14.4851437994 14.4664088486 14.4472378192 14.4276268666 14.4075721958 14.3870700658 14.3661167943 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