| commit | c35b1412759a5aa4d7320f7f6d706ffb1ded3b97 | |
| author | Christian Meisenbichler <christian.meisenbichler@unileoben.ac.at> | |
| Fri, 23 Nov 2007 13:01:29 +0000 (23 14:01 +0100) | ||
| committer | Christian Meisenbichler <christian.meisenbichler@unileoben.ac.at> | |
| Fri, 23 Nov 2007 13:01:29 +0000 (23 14:01 +0100) | ||
| tree | 8ee970f6fc0147593c1ef71f8c73957661007e0c | treesnapshot (tar.gz zip) |
| parent | d1d75046565ccc08ec58eeef6466992998f1c13d | commitdiff |
exciting-0.9.138
-LDA+U now available thanks to the considerable efforts of Francesco Cricchio, Fredrik Bultmark and Lars Nordström, as well as the kind hospitality of the group of Hardy Gross. There are three different methods implemented: 1. fully localised limit (FLL), 2. around mean field (AFM), and 3. an interpolation between the two (see PRB 67, 153106 (2003) and PRB 52, R5467 (1995)). The implementation is fully non-collinear and works with spin-orbit coupling and spin-spirals. It is currently an experimental feature. See the LDA+U examples and documentation for details on how to use it.
-F. Cricchio added a fixed local moments feature, so that the moment in every muffin-tin can be fixed. Note that because of this, the variable fixspin has changed from Boolean to integer. See the manual for details.
-planar spin-spirals are no longer experimental and may be used for production, thanks to extensive testing by F. Cricchio (the conical kind still need more checking). FC and L. Nordström also found and fixed a bug in the spin-spiral symmetry setup.
-after extensive checking Fritz Körmann found a problem with the GGA implementation which has now been fixed: may have a small effect on magnetic GGA calculations
-a new GGA functional PBEsol is available which "restores the density-gradient expansion for exchange in solids and surfaces": use xctype=22
-F. Bultmark added a warning message for when metals run out of empty states
-Christian Meisenbichler has created a Git repository where you can compare different versions of the code. See the Wiki for details.
-added compensating background charge energy to total when chgexs≠0
-lots of improvements, optimisations and minor bug fixes
-LDA+U now available thanks to the considerable efforts of Francesco Cricchio, Fredrik Bultmark and Lars Nordström, as well as the kind hospitality of the group of Hardy Gross. There are three different methods implemented: 1. fully localised limit (FLL), 2. around mean field (AFM), and 3. an interpolation between the two (see PRB 67, 153106 (2003) and PRB 52, R5467 (1995)). The implementation is fully non-collinear and works with spin-orbit coupling and spin-spirals. It is currently an experimental feature. See the LDA+U examples and documentation for details on how to use it.
-F. Cricchio added a fixed local moments feature, so that the moment in every muffin-tin can be fixed. Note that because of this, the variable fixspin has changed from Boolean to integer. See the manual for details.
-planar spin-spirals are no longer experimental and may be used for production, thanks to extensive testing by F. Cricchio (the conical kind still need more checking). FC and L. Nordström also found and fixed a bug in the spin-spiral symmetry setup.
-after extensive checking Fritz Körmann found a problem with the GGA implementation which has now been fixed: may have a small effect on magnetic GGA calculations
-a new GGA functional PBEsol is available which "restores the density-gradient expansion for exchange in solids and surfaces": use xctype=22
-F. Bultmark added a warning message for when metals run out of empty states
-Christian Meisenbichler has created a Git repository where you can compare different versions of the code. See the Wiki for details.
-added compensating background charge energy to total when chgexs≠0
-lots of improvements, optimisations and minor bug fixes
110 files changed: