aa3843a34a
Release-notes updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7432 c92efa57-630b-4861-b058-cf58834340f0
2011-01-22 14:37:34 +00:00
8562c304ca
Yet another piece of variable name harmonization: nps, nms (CP) => nls, nlsm
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7315 c92efa57-630b-4861-b058-cf58834340f0
2010-12-16 21:36:50 +00:00
b874d56953
Variable name harmonization: nm, np (CP) => nl, nlm (PW)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7314 c92efa57-630b-4861-b058-cf58834340f0
2010-12-16 17:43:29 +00:00
9244034f74
More variable name cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7303 c92efa57-630b-4861-b058-cf58834340f0
2010-12-13 12:24:30 +00:00
68eaa762c9
More variable harmonization: mill, mill_l, mill_g
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7302 c92efa57-630b-4861-b058-cf58834340f0
2010-12-13 11:15:43 +00:00
58c9f19822
Minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7299 c92efa57-630b-4861-b058-cf58834340f0
2010-12-11 14:48:31 +00:00
97d478d591
Seious bug: LSDA + Gamma-only + task groups = bad charge, due to work space
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not correctly reset to zero after each k-point
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7296 c92efa57-630b-4861-b058-cf58834340f0
2010-12-10 16:57:32 +00:00
a869becb55
More variable harmonization: ig1,ig2,ig3 => mill
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7278 c92efa57-630b-4861-b058-cf58834340f0
2010-12-05 13:07:09 +00:00
e2c7e18e80
Minor cleanup of unused variables + release notes updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7268 c92efa57-630b-4861-b058-cf58834340f0
2010-11-29 17:16:42 +00:00
0de27f6c5e
Minor dpcumentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7256 c92efa57-630b-4861-b058-cf58834340f0
2010-11-26 16:36:07 +00:00
60b15869c2
More variable name harmonization
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7249 c92efa57-630b-4861-b058-cf58834340f0
2010-11-23 17:03:37 +00:00
dedf3a26a2
Bug fix on cppp.x: a spurious line was causing an error
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7229 c92efa57-630b-4861-b058-cf58834340f0
2010-11-19 12:18:52 +00:00
473a19205a
All references to EE/ subdirectory and to libraries in Multigrid/ removed.
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Calls to variables and routines in EE/ commented, for the time being.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
2010-11-18 15:49:00 +00:00
ad6940b7cd
Stress with spin wasn't working due to a misplaced check. Release-notes,
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TODO, make.depends updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7211 c92efa57-630b-4861-b058-cf58834340f0
2010-11-13 08:38:25 +00:00
b8d28952a9
Release notes updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7200 c92efa57-630b-4861-b058-cf58834340f0
2010-11-08 15:39:34 +00:00
551814f777
'projwfc' option removed: it wasn't working for the spin-polarized case
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7119 c92efa57-630b-4861-b058-cf58834340f0
2010-10-07 14:58:55 +00:00
a561a61e98
Forgot to update GIPAW in previous commits, plus minor things (removal of
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unused routines and of unused variables)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7050 c92efa57-630b-4861-b058-cf58834340f0
2010-08-31 13:13:51 +00:00
169c41c59f
Updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6976 c92efa57-630b-4861-b058-cf58834340f0
2010-08-17 16:24:15 +00:00
f8369dbb97
Documentation updates: last bug fixed, pseudopotentials
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6889 c92efa57-630b-4861-b058-cf58834340f0
2010-07-07 20:56:33 +00:00
5b90bdca99
Release Notes updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6856 c92efa57-630b-4861-b058-cf58834340f0
2010-06-23 11:40:43 +00:00
e61da95858
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6847 c92efa57-630b-4861-b058-cf58834340f0
2010-06-18 08:38:39 +00:00
4d6bd87202
Minor documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6831 c92efa57-630b-4861-b058-cf58834340f0
2010-06-11 14:41:31 +00:00
d0b9992da1
Minor pw2wannier glitch (courtesy of Jonathan Yates)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6822 c92efa57-630b-4861-b058-cf58834340f0
2010-06-10 11:44:49 +00:00
c98ab77ef1
Added calculation of DOS integrated over a volume (Guido Fratesi).
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The example has not yet been added (not sure where to add it)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6801 c92efa57-630b-4861-b058-cf58834340f0
2010-05-28 08:58:54 +00:00
80d46b8c35
Missing deallocation was causing a crash of cp.x in NEB calculations.
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By the way: array step_pen should NOT be allocated except when used
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6792 c92efa57-630b-4861-b058-cf58834340f0
2010-05-26 10:38:03 +00:00
83bbb1d211
Obsolete and confufing variables iq* removed from phonon. Misc cleanup
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of unused variables, spelling errors, etc.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6772 c92efa57-630b-4861-b058-cf58834340f0
2010-05-17 11:21:25 +00:00
da5795826a
Final details
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6738 c92efa57-630b-4861-b058-cf58834340f0
2010-05-07 07:55:14 +00:00
9cc3307b1b
More updates to the user guide
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6706 c92efa57-630b-4861-b058-cf58834340f0
2010-05-03 16:45:54 +00:00
d7b3709de6
More cleanup of the documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6691 c92efa57-630b-4861-b058-cf58834340f0
2010-05-01 21:13:38 +00:00
160d1ae3bb
Various updateds to the documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6662 c92efa57-630b-4861-b058-cf58834340f0
2010-04-26 15:49:42 +00:00
ea2f0fa8b1
Dodumentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6513 c92efa57-630b-4861-b058-cf58834340f0
2010-03-18 21:56:54 +00:00
639b51d5a4
Documentation and Democritos logo updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6502 c92efa57-630b-4861-b058-cf58834340f0
2010-03-16 16:41:33 +00:00
a7a6097efe
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6497 c92efa57-630b-4861-b058-cf58834340f0
2010-03-16 11:27:21 +00:00
4323dfa73e
Ooops...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6416 c92efa57-630b-4861-b058-cf58834340f0
2010-02-16 12:18:40 +00:00
83c7008704
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6405 c92efa57-630b-4861-b058-cf58834340f0
2010-02-13 11:52:02 +00:00
14a9869c60
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6397 c92efa57-630b-4861-b058-cf58834340f0
2010-02-11 17:35:49 +00:00
5e9087287d
startingwfc='atomic+random' made the default instead of 'atomic', which
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seems to cause trouble quite often
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6317 c92efa57-630b-4861-b058-cf58834340f0
2010-01-26 11:48:13 +00:00
bd651b108c
Better (?) algorithm for G-space symmetrization
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6264 c92efa57-630b-4861-b058-cf58834340f0
2010-01-06 16:54:57 +00:00
197f6e7964
Configure cleanup and simplification. The unthreaded verison of MKL is
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now linked by default. Should work with recent versions of MKL as well.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6251 c92efa57-630b-4861-b058-cf58834340f0
2009-12-15 12:35:55 +00:00
c0356e87a8
All remains of obsolete stm_wfc_matching option removed, documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6242 c92efa57-630b-4861-b058-cf58834340f0
2009-12-12 09:50:13 +00:00
a2ced1810c
Bug fixes and output cleanup for cp.x autopilot
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6237 c92efa57-630b-4861-b058-cf58834340f0
2009-12-09 15:41:54 +00:00
a00e38c661
Documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6234 c92efa57-630b-4861-b058-cf58834340f0
2009-12-04 16:23:17 +00:00
abb9182ba8
Variable 'multiplicity' removed from input
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6214 c92efa57-630b-4861-b058-cf58834340f0
2009-11-24 09:10:27 +00:00
6fbb4d0d16
Documentation updated: release_notes (PLEASE KEEP TRACK OF IMPORTANT STUFF),
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INPUT_LD1 (added short and likely wrong description of GIPAW generation,
based on available information, or lack of it)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6196 c92efa57-630b-4861-b058-cf58834340f0
2009-11-22 22:00:07 +00:00
3bbf926eea
Wavefunction files for extrapolation are written to wfcdir, not to outdir
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6157 c92efa57-630b-4861-b058-cf58834340f0
2009-11-17 05:36:23 +00:00
558efe27a0
small update for doc (P.Giannozzi)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6078 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 10:22:28 +00:00
9dcdcb6172
ortho_para removed from input variables (it has been declared obsoclescent
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since a long time)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6047 c92efa57-630b-4861-b058-cf58834340f0
2009-10-19 19:56:33 +00:00
a82bc15203
User Guide updated with some info on exact exchaneg calculations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6029 c92efa57-630b-4861-b058-cf58834340f0
2009-10-16 07:26:49 +00:00
3aaaf770f9
Bug fix: DFT-D wasn't working with pools
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5983 c92efa57-630b-4861-b058-cf58834340f0
2009-09-29 15:24:29 +00:00
1bd3370701
Namelist &phonon and related variables removed from PWscf. It wasn't working
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any longer since a long time. Documentation and GUI updated (no warranty the
latter works). Further cleanup of nelec, neldw, nelup in the documentation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5968 c92efa57-630b-4861-b058-cf58834340f0
2009-09-24 19:44:04 +00:00
giannozz