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quantum-espresso
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Documentation updated 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5372 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2009-02-04 11:08:39 +00:00
parent c2bdfb0086
commit 0695a6cc02
1 changed files with 38 additions and 3 deletions
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41
doc-def/INPUT_PW.def
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@ -1176,7 +1176,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
( default for scf, *relax, *md, neb, smd )
'file' : start from existing "charge-density.xml" file
( default, only possibility for nscf, bands, phonon )
( default, only possibility for nscf, bands )
}
}
@ -1258,7 +1258,19 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
Newton's equation
}
}
var ion_positions -type CHARACTER {
default { 'default' }
info {
'default ' : if restarting, use atomic positions read from the
restart file; in all other cases, use atomic
positions from standard input.
'from_input' : restart the simulation with atomic positions read
from standard input, even if restarting.
}
}
var phase_space -type CHARACTER {
default { 'full' }
info {
@ -1871,7 +1883,30 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
}
choose {
when -test "calculation != 'neb' AND calculation != 'smd'" {
when -test "calculation == 'bands' OR calculation == 'nscf'" {
message {
IGNORED! Atomic positions from previous scf calculation will be used instead
}
syntax {
# non-path calculation
table atomic_coordinates {
rows -start 1 -end nat {
col X -type CHARACTER {
info { label of the atom as specified in ATOMIC_SPECIES }
}
colgroup -type REAL {
info { atomic positions }
col x
col y
col z
}
}
}
}
}
elsewhen -test "calculation != 'neb' AND calculation != 'smd'" {
syntax {
# non-path calculation