8 Commits

Author	SHA1	Message	Date
Malte Schüler	6b11183f4d	fixed tests for incorporating kpts	2019-11-21 21:34:37 +01:00
Malte Schüler	7a6450b6fa	implemented multiple ncsf VASP cycles	2019-09-16 10:59:46 +02:00
Oleg E. Peil	ac46611e51	Fixed freezing issue in CSC run; better exception handling ... In some MPI implementations the self-consistent run of `sc_dmft.py` resulted in random freezings. This issue was fixed by polling the VASP lock file only on the master node. Also, better exception handling is implemented, allowing all nodes to exit properly in case of error.	2016-12-31 14:42:43 +01:00
Oleg E. Peil	61f11bcff4	Fixed a small typo in sc_dmft.py	2016-12-31 11:13:29 +01:00
Oleg E. Peil	6d1891a99a	Fixed problems with SC script ... * Fixed obvious bugs: -- forgotten 'import re' -- import user script by name from string -- 'import converter' instead of 'import plovasp...' * Number of iterations provided by the bash-script now has an affect. * Added a possibility to specify an alternative cfg-file	2016-05-10 11:47:58 +02:00
Oleg E. Peil	daf40074b2	Added a charge self-consistency script ... The charge self-consistency script is run from bin directory. The corresponding Python script 'sc_dmft.py' has been modified accordingly.	2016-03-11 18:49:29 +01:00
Oleg E. Peil	bda2e5e2a3	Added copyright disclaimers to PLOVasp sources	2016-02-01 14:06:41 +01:00
Oleg E. Peil	eece11b297	Added self-consistency scripts ... At the main SC script 'sc_dmft.py' requires importing a user DMFT script as a module. Ideally, this should be implemented in a different way so that the user script imports a function from the self-consistent script.	2016-02-01 13:44:08 +01:00