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

Documentation update. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7583 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2011-03-15 17:22:42 +00:00
parent 9142ba14e1
commit dd6d4465c8
1 changed files with 48 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

49
doc-def/INPUT_PW.def
View File

@ -712,7 +712,54 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
'from_input' : The occupation are read from input file.
Presently works only with one k-point
(LSDA allowed).
(LSDA, noncolinear allowed).
}
}
var one_atom_occupations -type LOGICAL {
default { .FALSE. }
info {
This flag is used for isolated atoms (nat=1) together with
occupations='from_input'. If it is .TRUE., the wavefunctions
are ordered as the atomic starting wavefunctions, independently
from their eigenvalue. The occupations indicate which atomic
states are filled.
The order of the states is written inside the UPF
pseudopotential file.
In the scalar relativistic case:
S -> l=0, m=0
P -> l=1, z, x, y
D -> l=2, r^2-3z^2, xz, yz, xy, x^2-y^2
In the noncollinear magnetic case (with or without spin-orbit),
each group of states is doubled. For instance:
P -> l=1, z, x, y for spin up, l=1, z, x, y for spin down.
Up and down is relative to the direction of the starting
magnetization.
In the case with spin-orbit and time-reversal
(starting_magnetization=0.0) the atomic wavefunctions are
radial functions multiplied by spin-angle functions.
For instance:
P -> l=1, j=1/2, m_j=-1/2,1/2. l=1, j=3/2,
m_j=-3/2, -1/2, 1/2, 3/2.
In the magnetic case with spin-orbit the atomic wavefunctions
can be forced to be spin-angle functions by setting
starting_spin_angle to .TRUE..
}
}
var starting_spin_angle -type LOGICAL {
default { .FALSE. }
info {
In the spin-orbit case when domag=.TRUE., by default,
the starting wavefunctions are initialized as in scalar
relativistic noncollinear case without spin-orbit.
By setting starting_spin_angle=.TRUE. this behaviour can
be changed and the initial wavefunctions are radial
functions multiplied by spin-angle functions.
When domag=.FALSE. the initial wavefunctions are always
radial functions multiplied by spin-angle functions
independently from this flag.
When lspinorb is .FALSE. this flag is not used.
}
}