@@ -50,10 +50,11 @@ Some improvements and bugfixes to use with AiiDA-KKR plugin.
...
@@ -50,10 +50,11 @@ Some improvements and bugfixes to use with AiiDA-KKR plugin.
- add `NSIMPLEMIXFIRST` input to do some simplemixing steps before Broyden starts
- add `NSIMPLEMIXFIRST` input to do some simplemixing steps before Broyden starts
- add `set_kmesh_large` run option to force the largest k-mesh on all energy points
- add `set_kmesh_large` run option to force the largest k-mesh on all energy points
- timing information for PKKprime
- timing information for PKKprime
- use '#' as comment sign in inputcard (see issue #128)
### Changed
### Changed
- cutoff of potential components which are (almost) zero (see issue #124 and `POT_NS_CUTOFF`)
- cutoff of potential components which are (almost) zero (see issue #124 and `POT_NS_CUTOFF`)
- rename `set_cheby_nosoc` to `decouple_spins_cheby` (now `set_cheby_nosoc` again gives the expected behavior of setting `SOCSCALE` to 0)
- rename `set_cheby_nosoc` to `decouple_spins_cheby` (now `set_cheby_nosoc` again gives the expected behavior of setting `SOCSCALE` to 0, see issue #120)
- print run and test options in the beginning to `output.000.txt`
- print run and test options in the beginning to `output.000.txt`
