scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/PW/examples/example14/reference
History
phibeck 05ad46f082 Charge self-consistent DFT+DMFT implementation 
* based on interrupted nscf run with 'exit_status = 131' using
  stop/restart functionality
* scf loop with 'electron_maxstep = 1', 'dmft = true' and
  'dmft_prefix'
* skip diag_bands() in the first iteration
* in between c_bands() and sum_band(): read 'band_window' and non-
  diagonal 'delta_N' from hdf5 archive in dmft_update()
* update previous weights in dmft_update() and evcs in sum_band_k()
* exit scf loop after 1 iteration

* test in "/PW/examples/example14"
* release notes
 		2021-10-19 12:17:58 -04:00
..
srvo3.dmft_scf.out Charge self-consistent DFT+DMFT implementation 2021-10-19 12:17:58 -04:00
srvo3.nscf.out Charge self-consistent DFT+DMFT implementation 2021-10-19 12:17:58 -04:00
srvo3.scf.out Charge self-consistent DFT+DMFT implementation 2021-10-19 12:17:58 -04:00