Commit 11853cf1 authored by Anton Kokalj's avatar Anton Kokalj

Untabifying the INPUT_PW.def and also making a bit nicer format for a

few variables. Changing version from svn to git.
parent c6627c4f
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......@@ -1376,9 +1376,9 @@ NAMELIST: &SYSTEM
Type: LOGICAL
Description: When starting a non collinear calculation using an existing density
file from a collinear lsda calculation assumes previous density points in
z direction and rotates is in the direction described by "angle1" and
"angle2" variables for atomic type 1
file from a collinear lsda calculation assumes previous density points in
z direction and rotates it in the direction described by "angle1" and
"angle2" variables for atomic type 1
+--------------------------------------------------------------------
+--------------------------------------------------------------------
......@@ -1547,27 +1547,28 @@ NAMELIST: &SYSTEM
'2D' :
Truncation of the Coulomb interaction in the z direction
for structures periodic in the x-y plane. Total energy,
forces and stresses are computed in a two-dimensional framework.
Linear-response calculations () done on top of a self-consistent
calculation with this flag will automatically be performed in
the 2D framework as well. Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017), Density functional
perturbation theory for gated two-dimensional heterostructures:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
for structures periodic in the x-y plane. Total energy,
forces and stresses are computed in a two-dimensional framework.
Linear-response calculations () done on top of a self-consistent
calculation with this flag will automatically be performed in
the 2D framework as well. Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017), Density functional
perturbation theory for gated two-dimensional heterostructures:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
NB:
- The length of the unit-cell along the z direction should
be larger than twice the thickness of the 2D material
(including electrons). A reasonable estimate for a
layer's thickness could be the interlayer distance in the
corresponding layered bulk material. Otherwise,
the atomic thickness + 10 bohr should be a safe estimate.
There is also a lower limit of 20 bohr imposed by the cutoff
radius used to read pseudopotentials (see read_pseudo.f90 in Modules).
- The length of the unit-cell along the z direction should
be larger than twice the thickness of the 2D material
(including electrons). A reasonable estimate for a
layer's thickness could be the interlayer distance in the
corresponding layered bulk material. Otherwise,
the atomic thickness + 10 bohr should be a safe estimate.
There is also a lower limit of 20 bohr imposed by the cutoff
radius used to read pseudopotentials (see read_pseudo.f90 in Modules).
- As for ESM above, only in-plane stresses make sense and one
should use cell_dofree='2Dxy' in a vc-relax calculation.
- As for ESM above, only in-plane stresses make sense and one
should use cell_dofree='2Dxy' in a vc-relax calculation.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
......@@ -1658,7 +1659,7 @@ NAMELIST: &SYSTEM
'grimme-d3', 'Grimme-D3', 'DFT-D3', 'dft-d3' :
Semiempirical Grimme's DFT-D3. Optional variables:
"dftd3_version", "dftd3_threebody"
S. Grimme et al, J. Chem. Phys 132, 154104 (2010)
S. Grimme et al, J. Chem. Phys 132, 154104 (2010), doi:10.1002/jcc.20495
'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler' :
Tkatchenko-Scheffler dispersion corrections with first-principle derived
......@@ -1726,12 +1727,24 @@ NAMELIST: &SYSTEM
Type: integer
Default: 3
Description: Version of Grimme implementation of Grimme-D3:
Version=2 is the original Grimme-D2 parametrization
Version=3 is Grimme-D3 (zero damping)
Version=4 is Grimme-D3 (BJ damping)
Version=5 is Grimme-D3M (zero damping)
Version=6 is Grimme-D3M (BJ damping)
Description:
Version of Grimme implementation of Grimme-D3:
dftd3_version = 2 :
Original Grimme-D2 parametrization
dftd3_version = 3 :
Grimme-D3 (zero damping)
dftd3_version = 4 :
Grimme-D3 (BJ damping)
dftd3_version = 5 :
Grimme-D3M (zero damping)
dftd3_version = 6 :
Grimme-D3M (BJ damping)
NOTE: not all functionals are parametrized.
+--------------------------------------------------------------------
......@@ -3323,4 +3336,4 @@ CARD: ATOMIC_FORCES
===END OF CARD==========================================================
This file has been created by helpdoc utility on Wed Feb 27 11:34:54 CET 2019
This file has been created by helpdoc utility on Fri Mar 01 18:05:30 CET 2019
VERSION = svn
VERSION = git
HELPDOC = ../../dev-tools/helpdoc -version $(VERSION)
LATEX = pdflatex
LATEX2HTML = latex2html
......
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