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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6053 c92efa57-630b-4861-b058-cf58834340f0
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giannozz 2009-10-20 10:55:46 +00:00
parent e590e8247f
commit 4fbb7a66c4
1 changed files with 22 additions and 24 deletions
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doc-def/INPUT_PH.def
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@ -195,15 +195,24 @@ input_description -distribution {Quantum Espresso} -package PWscf -program ph.x
}
}
var zeu -type LOGICAL {
default { zeu=epsil }
info {
If .true. in a q=0 calculation for a non metal the
effective charges are computed from the dielectric
response. This is the default algorithm. If epsil=.true.
and zeu=.false. only the dielectric tensor is calculated.
}
}
var zue -type LOGICAL {
default { .false. }
info {
If .true. in a q=0 calculation for a non metal the
effective charges are computed from the phonon
density responses. Note that if trans.and.epsil
effective charges are calculated using a different
algorithm. The results should be the same within
numerical noise.
density responses. This is an alternative algorithm,
different from the default one (if trans .and. epsil )
The results should be the same within numerical noise.
}
}
@ -218,27 +227,17 @@ input_description -distribution {Quantum Espresso} -package PWscf -program ph.x
default { .false. }
info {
If .true. calculate dynamic polarizabilities
( experimantal stage, see example33 for calculation
( experimental stage, see example33 for calculation
of methane ).
}
}
var lnscf -type LOGICAL {
default { .false. }
info {
If .true. the run makes first a pw.x nscf calculation.
The pw.x data file should not be produced using
"calculation='phonon'" in this case.}
}
var ldisp -type LOGICAL {
default { .false. }
info {
If .true. the run calculates phonons for a grid of
q-points specified by nq1, nq2, nq3 - for direct
calculation of the entire phonon dispersion.
The pw.x data file should not be produced using
"calculation='phonon'" in this case.
}
}
@ -278,8 +277,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program ph.x
just one point out of the Monkhorst-Pack grid with ldisp=.true.
Note the the actual point chosen is something like
(iq1-1)/nq1, (iq2-1)/nq2, (iq3-1)/nq3 (so, check the output
for what you get). Also make sure that PW left *.wfc
files behind (no 'phonon' is needed though).
for what you get).
}
}
@ -447,18 +445,18 @@ This mechanism allows:
the tmp_dir directory. You can also remove all the _ph files and
keep only the _phprefix.phsave directory.
2) To split a phonon calculation in several machines (or set of
nodes). Each machine calculates a subset of the representations
2) To split a phonon calculation into several jobs for different machines
(or set of nodes). Each machine calculates a subset of the representations
and saves its data-file.xml.#iq.#irr files on its
tmp_dir/_phprefix.phsave directory. Then you collect all the
data-file.xml.#iq.#irr files in one directory and run ph.x to collect
all the dynamical matrices and diagonalize them.
NB: To split the q points in different machines, use the input variables start_q
and last_q. To split the irreducible representations use the input variables
start_irr, last_irr. Please note that different machines will
use, in general, different displacement patterns and it is not possible to
recollect partial dynamical matrices generated with different dispacement patterns.
NB: To split the q points in different machines, use the input variables
start_q and last_q. To split the irreducible representations, use the input
variables start_irr, last_irr. Please note that different machines will use,
in general, different displacement patterns and it is not possible to recollect
partial dynamical matrices generated with different dispacement patterns.
A calculation split into different machines will run as follows:
A preparatory run of ph.x with start_irr=0, last_irr=0 produces the sets
of displacement patterns and save them on the data-file.xml.#iq files.