lp:~siesta-spinctm/siesta/spinctm

Created by Pedro Brandimarte on 2017-10-12 and last modified on 2017-10-12
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Owner:
siesta-spinctm
Project:
Siesta
Status:
Development

Recent revisions

532. By Pedro Brandimarte on 2017-10-12

working in progress...

531. By Pedro Brandimarte on 2016-07-14

Fix OMP bugs.

530. By Pedro Brandimarte on 2016-07-14

Finish spin contamination implementation.
Tested at gamma and with k-points.

529. By Pedro Brandimarte on 2016-07-07

Add spin contamination diagnosis:
 - only for spin polarized calculations
 - new boolean key-word: SpinContamination
 - new module m_spin_ctm

528. By Pedro Brandimarte on 2016-06-30

testing new branch creation

527. By Nick Papior on 2016-06-28

Fixes dH read in tbtrans

- The dH read is now consistent with sisl.

  In a future commit we will delete the Util/TS/TB
  folder as that has been fully superseeded with sisl.

- Updated option print-out of dH options

- Fixed reading the netcdf data with not all levels
  existing

- Fixed reading from dH with multiple spin indices

526. By Nick Papior on 2016-06-28

Fixes LDA+U implementation by also allowing non-GGA-PBE XC

- Also explicitly adds several broadcast calls of the
  LDA+U internals. Some are redundant, but for clarity
  they are added

525. By Alberto Garcia on 2016-06-23

Merged 4.0-500

* Update list of contributors.
* Electric-field/slab-dipole-correction fix.
* Fix to avoid ps reparametrization in bessel case
* Remove Util/pseudo-xml
* Other minor changes in README files

524. By Nick Papior on 2016-06-22

Removed vacuum point in electric field

- Specifying the vacuum point was a testing purpose
  code. Which should have been removed at the merge
  r509.

523. By Nick Papior on 2016-06-22

Removed siesta hartree fix

- This was not used consistently with transiesta.

  Hence it has been removed.

  Instead the user may use this flag:
    TS.SIESTA.Only .true.
  which stops transiesta after the initial siesta
  convergence.
  However, this will only take effect if the diagon
  method is used as an initial step.

- Updated a few transiesta related fdf-flags so they
  fit with their intentional meaning in the calculation.

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