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last example w/o nelec and the documentation update 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5955 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2009-09-18 21:59:22 +00:00
parent 0fd9aba5ac
commit 443ee3c8b4
2 changed files with 21 additions and 45 deletions
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63
doc-def/INPUT_PW.def
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@ -530,7 +530,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
var nbnd -type INTEGER {
default {
for an insulator, nbnd = number of valence bands
(nbnd=nelec/2, see below for nelec);
(nbnd = # of electrons /2);
for a metal, 20% more (minimum 4 more)
}
info {
@ -540,63 +540,42 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
}
}
var nelec -type REAL {
default { the same as ionic charge (neutral cell) }
var tot_charge -type REAL {
default { 0.0 }
info {
number of electron in the unit cell
(may be noninteger if you wish)
A compensating jellium background is inserted
to remove divergences if the cell is not neutral
(see also "tot_charge")
}
}
var tot_charge -type INTEGER {
default { 0 }
info {
total system charge. Used only if nelec is unspecified,
otherwise it is ignored.
total (ionic + electronic) charge in the system. By default the cell is assumed to be neutral.
In a periodic calculation a compensating jellium background is
inserted to remove divergences if the cell is not neutral.
}
}
vargroup -type REAL {
var nelup
var neldw
info {
number of spin-up and spin-down electrons, respectively
Note that this fixes the final value of the magnetization.
The sum must yield nelec that must also be specified
explicitly in this case. Not valid for spin-unpolarized
or noncollinear calculations, only for LSDA. Obsolescent:
use multiplicity or tot_magnetization instead.
(see also "multiplicity" and/or "tot_magnetization")
}
}
var multiplicity -type INTEGER {
default { 0 [unspecified] }
info {
spin multiplicity (2s+1). 1 is singlet, 2 for doublet etc.
Note that this fixes the final value of the magnetization.
if unspecified or a non-zero value is specified in nelup/neldw
then multiplicity variable is ignored.
if unspecified then multiplicity variable is ignored and
the ammount of electronic magnetization is determined during
the self-consistent cycle.
Do not specify both multiplicity and tot_magnetization.
}
}
var tot_magnetization -type INTEGER {
var tot_magnetization -type REAL {
default { -1 [unspecified] }
info {
majority spin - minority spin (nelup - neldw).
if unspecified or a non-zero value is specified in nelup/neldw
then tot_magnetization variable is ignored.
total majority spin charge - minority spin charge.
Used to impose a specific total electronic magnetization.
If unspecified then tot_magnetization variable is ignored and
the ammount of electronic magnetization is determined during
the self-consistent cycle.
Do not specify both multiplicity and tot_magnetization.
YES, there is redundancy! nelup/neldw are enough to specify
the spin state. However these variables are not very convenient
and will be eliminated from the input in future versions.
It is recommended to use either 'multiplicity' or equivalently
'tot_magnetization' to specify the spin state.
YES, there is redundancy between multiplicity and tot_magnetization!
However these variables are likely appropriated for different situations:
'multiplicity' is more natural when considering a molecule;
'tot_magnetization' is more natural when considering a solid.
}
}

3
examples/example30/run_example
View File

@ -111,7 +111,6 @@ cat > mgo.cp.cg.in << EOF
celldm(5) = 0.0,
celldm(6) = 0.0,
nbnd=128,
nelec=256,
nat =64,
ntyp =2,
ecutwfc = 20,
@ -245,7 +244,6 @@ cat > mgo.cp.cg.efield.in << EOF
celldm(5) = 0.0,
celldm(6) = 0.0,
nbnd=128,
nelec=256,
nat =64,
ntyp =2,
ecutwfc = 20,
@ -380,7 +378,6 @@ cat > mgo.cp.damp.efield.in << EOF
celldm(5) = 0.0,
celldm(6) = 0.0,
nbnd=128,
nelec=256,
nat =64,
ntyp =2,
ecutwfc = 20,