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[求助]
vasp的PDOS中，给出Ba的spd分别指哪些轨道？
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PAW Ba_sv 17Apr2000 10.0000000000000000 parameters from PSCTR are: VRHFIN =Ba: s2p6s2 LEXCH = CA EATOM = 704.0172 eV, 51.7438 Ry TITEL = PAW Ba_sv 17Apr2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.400 partial core radius POMASS = 137.327; ZVAL = 10.000 mass and valenz RCORE = 2.800 outmost cutoff radius RWIGS = 3.740; RWIGS = 1.979 wigner-seitz radius (au A) ENMAX = 186.981; ENMIN = 140.236 eV RCLOC = 2.516 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 351.165 DEXC = .000 RMAX = 3.372 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.976 core radius for depl-charge QCUT = -3.707; QGAM = 7.414 optimization parameters |
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2楼2012-07-29 19:38:51
