mirror of https://gitlab.com/QEF/q-e.git
7a3377305d
Main changes: The PAW file contains three new arrays (els, jjs, rcutus). Please update the reader in pw to use these pseudopotentials. The starting charge and wavefunctions are calculated from the all electron wavefunctions of the current configuration. The n1 and n1~ charges are set to zero outside the sphere before computing energies and potentials. The n1 and n1~ charges are set to zero when n~ becomes lower than 10^-11 before descreening the effective potentials. The energy terms are exported to the ld1 variables and printed. Bug fix: The product of the wavefunctions and the projectors is done until ikk not irc. Added two examples of generation and test (Cu and Si). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4234 c92efa57-630b-4861-b058-cf58834340f0 |
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| .. | ||
| NEW_PAW_GEN | ||
| reference | ||
| AAREADME | ||
| Cu_LDA_NLCC.gen.in | ||
| Cu_LDA_NLCC.test.in | ||
| O_LDA.gen.in | ||
| O_LDA.spin.in | ||
| O_LDA.test.in | ||
| O_PBE_NLCC.gen.in | ||
| O_PBE_NLCC.spin.in | ||
| O_PBE_NLCC.test.in | ||
| clean.sh | ||
| test.job | ||