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Doc updated. C.S. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2188 c92efa57-630b-4861-b058-cf58834340f0
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sbraccia 2005-09-17 04:04:00 +00:00
parent 83c57290c6
commit b0dcf1dfc2
1 changed files with 11 additions and 17 deletions
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Doc/INPUT_PW
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@ -121,7 +121,7 @@ tprnfor LOGICAL
dt REAL ( default = 20.D0 )
time step for molecular dynamics, in Rydberg atomic units
(1 a.u.=4.8378 * 10^-17 s : beware, CP and FPMD codes use
Hartree atomic units, half that much!!!)
Hartree atomic units, half that much!!!)
outdir CHARACTER ( default = current directory ('./') )
input, temporary, output files are found in this directory
@ -130,7 +130,7 @@ prefix CHARACTER ( default = 'pwscf' )
prepended to input/output filenames:
prefix.wfc, prefix.rho, etc.
max_seconds REAL ( default : 1.0d+7, or 150 days, i.e. no time limit )
max_seconds REAL ( default : 1.D+7, or 150 days, i.e. no time limit )
jobs stops after max_seconds CPU time
etot_conv_thr REAL ( default = 1.0D-4 )
@ -499,16 +499,16 @@ ion_dynamics CHARACTER
for structural relaxation (experimental)
'old-bfgs' : use the old BFGS quasi-newton method for
structural relaxation
'damp' : use damped (quick-min velocity Verlet)
'damp' : use damped (quick-min Verlet)
dynamics for structural relaxation
'constrained-damp' : use damped (quick-min velocity Verlet)
'constrained-damp' : use damped (quick-min Verlet)
dynamics for structural relaxation with
the constraint specified in the
CONSTRAINTS CARD
CASE ( calculation = 'md' )
'verlet' : (default) use velocity Verlet algorithm to
integrate Newton's equation
'constrained-verlet' : use velocity Verlet algorithm to do
'verlet' : (default) use Verlet algorithm to integrate
Newton's equation
'constrained-verlet' : use Verlet algorithm to perform
molecular dynamics with the constraint
specified in the CONSTRAINTS CARD
CASE ( calculation = 'vc-relax' )
@ -587,29 +587,23 @@ bfgs_ndim INTEGER ( default = 1 )
(bfgs only)
trust_radius_max
REAL ( default = 0.5D0 BOHR )
REAL ( default = 0.8D0 )
maximum ionic displacement in the structural relaxation
(bfgs only)
trust_radius_min
REAL ( default = 1.D-5 BOHR )
REAL ( default = 1.D-3 )
minimum ionic displacement in the structural relaxation
BFGS is reset when trust_radius < trust_radius_min
(bfgs only)
trust_radius_ini
REAL ( default = 0.5D0 BOHR )
REAL ( default = 0.5D0 )
initial ionic displacement in the structural relaxation
(bfgs only)
trust_radius_end
REAL ( default = 1.D-7 BOHR )
BFGS is stopped when trust_radius < trust_radius_end
trust_radius_end is not intended to be used as a criterium
for convergence (bfgs only)
w_1, w_2
REAL ( w_1 = 1.D-5, w_2 = 0.2D0 )
REAL ( w_1 = 0.01D0, w_2 = 0.5D0 )
parameters used in line search based on the Wolfe conditions
(bfgs only)