START COMMENT 34 COARSE 133 MEDIUM 206 FINE Pseudopotential generated by C. J. Pickard early 1999. The standard MSI Hydrogen pseudopotential was found to be faulty. As the planewave cutoff is increased, at some point the augemented charge density "collapses". Resulting calculations do not converge with this potential. The test results can only be regarded as fortuitous (+0.1% error in the hydrogen dimer is the only one presented - well below expected DFT errors). The potential below has been generated with 2 s-projectors. The logic that lead to the choice of a single projector in the original potential remains obscure to me - USPs need more than one projector before they exhibit reasonable tranferability (as seen through the log-derivs). Also - the p-channel has been chosen for the local potential. Again - it is not clear why this was not done in the original potential. It is expected that this old potential will not deal well with deviations from spherical symmetry. Validation Tests ---------------- #1 H2 dimer, exp. bond length 0.7414, CASTEP (GGA, PRECISE) 0.7504 (+1.2%) CASTEP (LDA, PRECISE) 0.7636 (+2.9%) #2 CH4, C-H exp. bond length 1.0870, CASTEP (GGA, PRECISE) 1.089 (+0.2%) CASTEP (LDA, PRECISE) 1.098 (+1.0%) ============================================================ | pseudopotential report: version 7.3.1 date 3- 5-1999 | ------------------------------------------------------------ | H ceperley-alder exchange-corr | | z = 1. zv = 1. exfact = 0.00000 | | etot = -0.89175 | | index orbital occupation energy | | 1 100 1.00 -0.47 | | keyps = 3 ifpcor = 0 | | rinner = 0.60 for L= 1 | | new generation scheme: | | nbeta = 2 kkbeta = 353 rcloc = 0.8000 | | ibeta l epsilon rcut | | 1 0 -0.47 0.80 | | 2 0 0.50 0.80 | | lloc = 1 eloc = 0.000 | | ifqopt = 3 nqf = 6 qtryc = 9.000 | | all electron calculation used koelling-harmon equation | | ************logarithmic mesh************ | ============================================================ END 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