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Tone's explanations added to documentation of use_masses 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5491 c92efa57-630b-4861-b058-cf58834340f0
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giannozz 2009-04-01 15:39:06 +00:00
parent 1a386d1327
commit f23b34823f
1 changed files with 6 additions and 3 deletions
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9
doc-def/INPUT_PW.def
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@ -1564,8 +1564,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
default { 1.D0 }
info {
Optimisation step length ( Hartree atomic units ).
If opt_scheme="broyden", ds is used as a guess for the diagonal
part of the Jacobian matrix.
If opt_scheme="broyden", ds is used as a guess for the
diagonal part of the Jacobian matrix.
}
}
@ -1592,7 +1592,10 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
default { .FALSE. }
info {
If. TRUE. the optimisation of the path is performed using
mass-weighted coordinates.
mass-weighted coordinates. Useful together with quick-min
optimization scheme, if some bonds are much stiffer than
others. By assigning a larger (fictitious) mass to atoms
with stiff bonds, one may use a longer time step "ds"
}
}