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Running in "native" mode (see esp-ver-bsub-native command above): nativepw.inp
Versions
Version | Date | Comment |
1 | 12/3/2012 | initial version |
2 | 12/5/2012 | use mkl fftw |
3 | 12/7/2012 | UNSTABLE version: developers allowed to change espresso.py. Users can overwride espresso.py by putting their own espresso.py in directory $HOME/espresso |
4,4a | 12/10/2012 | update to the latest svn espresso-src and espresso python |
5 | 2/14/2013 | Entropy corrections added and default parameters changed (smearing type and width) |
6,6a | 3/7/2013 | Many changes: move to combination of dacapo/espresso pseudo potentials (previously just dacapo), add spin polarized BEEF |
7,7a | 4/5/2013 | Update the python interface for bug fixes. Numbers shouldn't change from v6 |
8,8a | 4/5/2013 | Important bug fixes: no need for calc.stop(), support for kpoint parallelization with ASE, fix for rhel5 nfs auto mount problem. Numbers shouldn't change from v6/v7. |
9,9a | 5/28/2013 | Add PDOS/NEB calculations. new libbeef interface allows for adding additional beef functionals in future. |
10,10a | 6/19/2013 | Fix problem with pipe buffering that crashed NEB. Dump more information about python/fortran executables to output. |
11 | 7/2/2013 | Bug fix for end of job race condition giving "broken pipe" error |
12 | 7/11/2013 | Chuan adds new 'diskio' option to allow get_work_function to succeed (was incompatible with avoidio=True). |
13,13a | 9/4/2013 | BROKEN (setupenv renamed). band structure calculations and ase constraints being passed down to espresso's internal relaxation routines. calculation results should not change |
14,14a | 9/10/2013 | fix bug in espresso.py forces, fixed bug with LDA+U PDOS in espresso fortran |
15,15a | 9/10/2013 | fix bug where espresso.py would crash if it was given a not-understand ASE constraint, even using an ASE optimization |
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