dbe8fdcf3c
New functional PBEQ2D (PRL 108, 126402 (2012)) courtesy of Letizia
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Chiodo - untested for now
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9108 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 16:54:48 +00:00
e713cc649a
Stress for DFT-D in CP (may or may not work)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9106 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 14:01:29 +00:00
c2820e682d
Missing conversion factor in masses read from file by matdyn.x
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9092 c92efa57-630b-4861-b058-cf58834340f0
2012-06-16 20:01:29 +00:00
8df82da85d
Added option --with-scalapack=intelmpi with obvious meaning
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9060 c92efa57-630b-4861-b058-cf58834340f0
2012-06-06 05:52:30 +00:00
f3f7c8ad5a
Bug in stress apparently fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9033 c92efa57-630b-4861-b058-cf58834340f0
2012-05-25 06:20:56 +00:00
98711a6a3f
vdW-DF implementation for CP (experimental, no stress yet)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9014 c92efa57-630b-4861-b058-cf58834340f0
2012-05-20 17:16:40 +00:00
f231e7f158
Added SO-GGA and M06L meta-gga, contributed Yves Ferro. Missing 3/5
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factor added to potinit. For some obscure reason this produces a worse
starting point in the current metaGGA tests. M06L is numerically very
unstable: there is still something to be understood about the correct
implementation of metaGGA
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8993 c92efa57-630b-4861-b058-cf58834340f0
2012-05-14 09:26:40 +00:00
f26565990a
espresso version in developer man updatep to 5.0.
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added link for GWL
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8979 c92efa57-630b-4861-b058-cf58834340f0
2012-05-11 13:12:54 +00:00
5af39e23a3
GWW not distributed anymore. Line deleted in main Doc.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8978 c92efa57-630b-4861-b058-cf58834340f0
2012-05-11 10:14:20 +00:00
b393eb5acc
small updates to makefiles
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8971 c92efa57-630b-4861-b058-cf58834340f0
2012-05-10 14:56:08 +00:00
ac74b5b5a5
XSpectra wrongly written in main user_guide
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8963 c92efa57-630b-4861-b058-cf58834340f0
2012-05-09 08:50:32 +00:00
33d821e50c
main user_guide updated for what concerns
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the new download, unpack, compilation
of the packages
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8960 c92efa57-630b-4861-b058-cf58834340f0
2012-05-09 08:31:58 +00:00
c545594259
small modif do main user_guide
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8948 c92efa57-630b-4861-b058-cf58834340f0
2012-05-04 11:29:51 +00:00
e41bd51487
Should have read what I wrote befaore commiting
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8871 c92efa57-630b-4861-b058-cf58834340f0
2012-04-10 17:25:18 +00:00
d4bb38d80b
Added remark on Debian distribution
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8870 c92efa57-630b-4861-b058-cf58834340f0
2012-04-10 17:24:26 +00:00
a4837f7be2
Addition to acknowledgments
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8858 c92efa57-630b-4861-b058-cf58834340f0
2012-04-05 15:28:24 +00:00
509a845418
FFT from ACML removed (were not working any longer and have never been
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really useful anyway); -D__ACML remved as well, documentation updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8795 c92efa57-630b-4861-b058-cf58834340f0
2012-03-17 15:26:26 +00:00
4a6d178834
Misspells + minor updates to release-notes (including one announced but not
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yet committed fit)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8788 c92efa57-630b-4861-b058-cf58834340f0
2012-03-14 20:10:06 +00:00
e7b4927ce4
Genera QE user guide updated: removed part on performances that better fits the PWscf user guide
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8766 c92efa57-630b-4861-b058-cf58834340f0
2012-03-10 15:40:08 +00:00
7c7b785364
Coommunicators in mix_pot reverted to previous value; mix_pot is
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actually used only in phonon so it can stay there. Makefiles and
make.depend update
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8706 c92efa57-630b-4861-b058-cf58834340f0
2012-02-22 14:50:25 +00:00
56b0ca1402
Cleanup of the "divide" routine. I also change the order of arguments
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so that input variables come first, output variables last. Minor
documentatin updates
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8697 c92efa57-630b-4861-b058-cf58834340f0
2012-02-20 15:47:33 +00:00
bc4eaadeea
Minor additions to the developers guide
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8675 c92efa57-630b-4861-b058-cf58834340f0
2012-02-17 15:59:26 +00:00
d1057f2a67
Fixed a minor bug in fhi2upf.f90 and a very serious bug in PW91
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8650 c92efa57-630b-4861-b058-cf58834340f0
2012-02-15 09:03:10 +00:00
57cc1f013f
More user guide and examples updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8633 c92efa57-630b-4861-b058-cf58834340f0
2012-02-13 20:28:38 +00:00
01cb8e213b
General user guide almost ready
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8619 c92efa57-630b-4861-b058-cf58834340f0
2012-02-13 11:36:34 +00:00
5aa165020c
Documentation pdates after removal of -DEXX
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8566 c92efa57-630b-4861-b058-cf58834340f0
2012-02-01 21:37:29 +00:00
4379423a71
Some more updates to the user guides
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8562 c92efa57-630b-4861-b058-cf58834340f0
2012-01-30 22:12:32 +00:00
85327cc836
More updates; sections between ***** should be checked and revised
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8556 c92efa57-630b-4861-b058-cf58834340f0
2012-01-30 12:48:44 +00:00
70ba4531fc
More updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8552 c92efa57-630b-4861-b058-cf58834340f0
2012-01-30 08:50:02 +00:00
233ee84928
More user-guide redistribution
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8549 c92efa57-630b-4861-b058-cf58834340f0
2012-01-29 11:25:11 +00:00
8e90f10e0c
Trying to re-organize a single user guide into many of them
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8548 c92efa57-630b-4861-b058-cf58834340f0
2012-01-28 22:14:13 +00:00
5d78fbdcec
Misc updates to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8547 c92efa57-630b-4861-b058-cf58834340f0
2012-01-28 21:12:47 +00:00
9fe073cb8f
release note updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8537 c92efa57-630b-4861-b058-cf58834340f0
2012-01-27 16:00:58 +00:00
9553810367
Namelist names changed according to Tone's suggestion. Beware: this will
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break previous input data
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8485 c92efa57-630b-4861-b058-cf58834340f0
2012-01-20 11:13:04 +00:00
c02a66705c
Some more files moved to their final locations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8481 c92efa57-630b-4861-b058-cf58834340f0
2012-01-19 20:22:56 +00:00
32a8618279
Introduction updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8454 c92efa57-630b-4861-b058-cf58834340f0
2012-01-16 17:07:35 +00:00
ed5e47c7f4
updated some doc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8453 c92efa57-630b-4861-b058-cf58834340f0
2012-01-16 16:05:55 +00:00
9f81ddc657
some changes in main doc and PHonon/Doc
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added link to input_xx.xsl for PHonon/Doc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8450 c92efa57-630b-4861-b058-cf58834340f0
2012-01-16 14:41:40 +00:00
383af7d7d0
small modif to doc organization. Now general doc compiles.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8439 c92efa57-630b-4861-b058-cf58834340f0
2012-01-12 15:42:22 +00:00
79838c4f4a
Constraint 'atomic direction' wasn't working as expected due to a bad
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conversion of the angle (courtesy of Guido Fratesi)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8438 c92efa57-630b-4861-b058-cf58834340f0
2012-01-12 15:31:58 +00:00
9ccb05849c
Minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8430 c92efa57-630b-4861-b058-cf58834340f0
2012-01-11 11:51:48 +00:00
154428da81
Tetrahedra extended to magnetic symmetries
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8397 c92efa57-630b-4861-b058-cf58834340f0
2012-01-06 16:43:14 +00:00
feeac53b2a
Tetrahedra in the noncolinear case fixed for good this time
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8357 c92efa57-630b-4861-b058-cf58834340f0
2011-12-21 16:44:21 +00:00
963ffddbdf
Added reference to Jorge's book
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8314 c92efa57-630b-4861-b058-cf58834340f0
2011-12-08 16:03:37 +00:00
a8be270950
Documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8303 c92efa57-630b-4861-b058-cf58834340f0
2011-12-05 15:14:52 +00:00
a36ac1ed6b
Velocity rescaling in vc-md should work now (no warranty0
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8301 c92efa57-630b-4861-b058-cf58834340f0
2011-12-05 15:09:29 +00:00
67b63dbe99
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8275 c92efa57-630b-4861-b058-cf58834340f0
2011-11-22 15:45:31 +00:00
1156e476e9
Minor bug: disk_io='low' or 'none' wasn't working if a wavefunction file
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from a previous (incomtaible) run was found on disk
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8241 c92efa57-630b-4861-b058-cf58834340f0
2011-11-14 19:33:28 +00:00
6efbbc35e7
Bug 70 (CP + USPP + OPENMP - MPI) fixed, thanks to Fabio Affinito.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8240 c92efa57-630b-4861-b058-cf58834340f0
2011-11-14 16:32:44 +00:00
934d1e48b9
Generation of missing k-points in the IBZ is no longer performed for band
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calculations (isn't needed, was overwritten anyway). Harmonization of recent
changes introduced in k-point generation for magnetic case. Beware: there is
an additional variables in the call to "irreducible_BZ". Untested.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8239 c92efa57-630b-4861-b058-cf58834340f0
2011-11-13 21:43:05 +00:00
giannozz