This is an official place to find the novel computational scheme of ”effective screening medium” (ESM) method developed originally by M. Otani and O. Sugino

SIESTA+ESM

SIESTA+ESM

Manual

SIESTA+ESM Manual

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SIESTA+ESM distribution is a patch file, currently support SIESTA
version 2.0.2 and 3.1.  This program does NOT include SIESTA
source code.

Package for Siesta-3.1

Package for Siesta-2.0.2

SIESTA+ESM support

Yoshinari TAKIMOTO

Change Logs

  • Version 1.05 [2012-06-14]
    • (Fix) problem in the boundary condition 'bc2' due to integer casting.
  • Version 1.04 [2009-11-05]
    • (Fix) problem in output file when ESM.ZeroAt is set to 'left'
  • Version 1.03 [2009-09-10]
    • (Fix) problem in column two of bc#.ESM file (output wrong magnitude)
  • Version 1.02 [2009-07-09]
    • (Fix) fixed grid point problem in potential output files
  • Version 1.01 [2009-07-02]
    • (Fix) minor changes to fix gfortran compilation warnings
  • Version 1.00 [2009-06-25]
    • (New) Initial release version for distribution
  • Version 0.13 [2009-05-29]
    • (Fix) fixed io_assign error in SCF
    • (Fix) fixed file I/O problem
  • Version 0.12 [2009-05-21]
    • (Fix) bug in poison.F, CG array bounds
  • Version 0.11 [2009-05-07]
    • (Fix) bug in MPI file I/O
    • (Fix) bug in FFT routine
    • (Fix) bug in compilation without -DGRID_DP option
  • Version 0.10 [2009-04-30]
    • (Fix) MPI bug fix on writing out .ESM file
  • Version 0.09 [2009-04-17]:
    • (Chg) Changed output potential format
  • Version 0.08 [2009-04-09]:
    • (New) Let user to change the ESM origin.
  • Version 0.07 [2009-03-24]:
    • (New) Added README file
    • (New) Added the electron barrier feature.
  • Version 0.06 [2009-03-23]:
    • (New) Internal initial release version after various bug fixes.

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