scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Documentation (but not yet the GUI) updated 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2044 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2005-07-25 16:04:26 +00:00
parent 0144a6fb21
commit 31a29f201e
1 changed files with 0 additions and 32 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

32
Doc/INPUT_CHDENS
View File

@ -108,37 +108,5 @@
! is written (in postproc format) for further processing ! is written (in postproc format) for further processing
! (macroscopic average) ! (macroscopic average)
! !
!----IF iflag=3 and plot_out=1 (OPTIONAL)
!
! idpol 1 the ionic and electronic dipole moment of the charge
! is computed.
! 2 only the electronic dipole moment is computed
!
! NB: This option is to be used for an isolated molecule in
! a box and the molecule must be at the center of the box.
! The code computes the dipole on the Wigner-Seitz cell of
! the Bravais lattice. The 3d box must contain this cell
! otherwise meaningless numbers are printed.
!
!----Makov-Payne correction for charged supercells (OPTIONAL)
!
! makov .true. the 1st and 2d order corrections are
! computed (default: .false.)
!
! WARNING: - not thoroughly tested
! - the correction works only for clusters
! embedded within a cubic supercell
! - the cluster (and the plotting box) MUST be
! CENTERED around (0,0,0), otherwise meaningless
! results are printed
! - always check that the printed total charge
! is the right one
! - for impurities in bulk crystals the
! correction should work as well, but the
! Madelung constant of the considered lattice
! must be used and the correction has to be
! divided by the crystal dielectric constant.
! Ref.: G. Makov and M.C. Payne, PRB 51, 4014 (1995).
! Contributed by Giovanni Cantele
! !
!-/ END of namelist &input !-/ END of namelist &input