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Documentation updated 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1468 c92efa57-630b-4861-b058-cf58834340f0
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giannozz 2004-11-23 13:23:52 +00:00
parent 48dcf8f613
commit 9e9c6a6070
2 changed files with 20 additions and 4 deletions
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12
Doc/ChangeLog
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@ -1,5 +1,17 @@
23 Nov 2004 Incorrect call to v_of_rho in pw2casino
Check on occupancy in lsda calculations re-introduced
Documentation updated (PG)
22 Nov 2004 use "sort -d" to obtain machine-independent results,
update dependencies [Gerardo]
Minor compilation and format problems with g95 (PG)
19 Nov 2004 punch_plot can now write the charge density of each state
in the noncollinear case (ADC)
XML like restart for CP/FPMD: Modules/cp_restart.f90 (CC)
PW/input.f90 cleanup, fixed vc-md bug (PC)
Routines moved to flib no longer in Makefiles
Minor problems in parallel compilation (PG)
18 Nov 2004 Reduction in memory requirements for phonon calculation
with uspp (routine dvanqq) - courtesy of N. Mounet

12
Doc/INPUT_PW
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@ -126,13 +126,17 @@ max_seconds INTEGER
jobs stops after max_seconds CPU time
etot_conv_thr REAL ( default = 1.0D-4 )
convergence threshold on total energy (a.u)
for ionic minimization.
convergence threshold on total energy (a.u) for ionic
minimization: the convergence criterion is satisfied
when the total energy changes less than etot_conv_thr
between two consecutive scf steps.
See also forc_conv_thr - both criteria must be satisfied
forc_conv_thr REAL ( default = 1.0D-3 )
convergence threshold on forces (a.u)
for ionic minimization.
convergence threshold on forces (a.u) for ionic
minimization: the convergence criterion is satisfied
when all components of all forces are smaller than
forc_conv_thr.
See also etot_conv_thr - both criteria must be satisfied
disk_io CHARACTER