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lm-7.0betaK is a re-organization of lm-7.0beta compiled by Mark van Schilfgaarde (only the full-potential part and the GW driver parts). We added some minor bug fixes, changes, but it essentially reproduces the same results by lm-7.0beta.
- [WHAT is lm-7.0betaK?]
- [Features of lm-7.0betaK]
- [Samples and Get Started]
- [SrTiO3 tutorial]
Known bug (we will fix)編集
- For intel fortran version 11 with intel mkl on core i7, zheev called from slatsm/zhev.F gives strange values. This should be due to a bug of intel mkl.
- For a hydrogen atom in a large cell, METAL=0 doesn't work for NSPIM=2 though it must be an insulator.(METAL=3 works). I don't know why yet.
- For large GMAX (or FTMESH) a calculation gets wrong. This is related to the evaluation of potential at MT boundaries(bessel function expansion looks poor).
- Only XCFUN=1(Vosko-Ceperley-Alder) works for a hydrogen atom (when one spin channel is empty) in a cell.
- Radial schoredinger eq is solved at center of gravity of occupied state. However, if occupation number is too small (atom in a large cell) a numerical error may occur. Need to check it.
- [git memo]