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77 Commits

Author SHA1 Message Date
giannozz fda42b8045 Added new version of pw2gw with documentation (Olivia Pulci, Davide Grassano, 
Adriano Mosca Conte); version number in documentation updated. Maybe ready?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14038 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-11 10:41:41 +00:00
giannozz d93cbbb7fc Electron-phonon case was not reading its own files for ibrav=0 
Minor documentation and make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13999 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-18 08:21:50 +00:00
giannozz 3bc6b908ae Missing documentation added, minor updates to phonon documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13987 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-10 15:10:54 +00:00
giannozz 4747ccf1ee Yet Another Misspelled Name 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13968 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-28 13:28:01 +00:00
giannozz 478ef50535 More documentation updates: misspells, acknowledgents, new reference added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13967 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-28 13:26:03 +00:00
giannozz ecf9879a1e Dopcumentation update: acknowledgments for DFT-D3, new developments 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13966 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-28 13:05:59 +00:00
paulatto 9e337f3ba9 New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation. 
Developed by Thibault Sohier, Matteo Calandra, Francesco Mauri



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13952 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 10:40:59 +00:00
giannozz eb25b063cb Reference to QE paper moved to a single file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13884 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-28 12:14:17 +00:00
giannozz a756f96b8e Machinery for updated version.f90 simplified; references to obsolete D3 code 
removed; packaging script simplified and updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13866 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 11:24:45 +00:00
giannozz 00970447e8 Version number moved to 6.2, with caveat that documentation is only 
partially up to date


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13852 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-24 20:17:34 +00:00
giannozz 8807b359ae Documentation missing input variable - may or may not be correct 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13557 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-09 07:39:02 +00:00
paulatto 8283cfe94f Documentation about fildrho, fildvscf updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13440 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-28 06:34:31 +00:00
giannozz 19e042b175 More utilities using the optimized tetrahedron method of Mitsuaki Kawamura 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13432 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-22 21:47:02 +00:00
spigafi c6b017fad2 Getting ready for v6.1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13319 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-18 18:37:10 +00:00
giannozz 435e3fae31 Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13210 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-23 12:49:16 +00:00
giannozz 7967f0ce7a Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13159 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-17 07:00:30 +00:00
kokalj 20bb7ced85 Improved handling of dependencies between input_xx.xsl and resulting INPUT_*.html|txt 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13022 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-26 14:13:13 +00:00
giannozz 95cf2364ef Too many hyphens in "helpdoc --version", the correct syntax is "-version" 
Now "make doc" works again


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12886 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 16:54:59 +00:00
kokalj ecdb09557d enhancing the description using the new helpdoc features 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12774 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 19:05:16 +00:00
kokalj c3c30c59ac - adding the QE version to the header of INPUT_*.html|txt files; 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12773 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 19:03:01 +00:00
kokalj 5d7e7e41b1 making (tranforming) dynmat.x documentation to *.def form 
(( somebody was asking on pw_forum one or two months ago, how to display vibrational modes, which, I guess, was due to lack of proper doc ))



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12657 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-03 15:11:04 +00:00
giannozz 6732b38539 Old D3 package deleted, reference to new D3Q package added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12654 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-03 08:51:10 +00:00
paulatto 268780b931 Little mistake in the documentation of default values 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12584 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-19 15:54:47 +00:00
spigafi 02331b28b7 Update version number in the documentation. I always forget to do it... do it now instead of at the last moment 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12360 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-25 20:40:08 +00:00
giannozz 7759830031 Miscellaneous documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12266 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-29 16:14:17 +00:00
giannozz 01317263f9 Minor documentation updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12137 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-15 15:33:36 +00:00
giannozz 1bb16ac2c1 Minor udpdates to documentation, version number updated to 5.3 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11966 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-08 15:25:24 +00:00
giannozz da7c989048 Some more cleanup of manuals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11738 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-18 09:53:40 +00:00
giannozz def4841da0 Version update, removed obsolete image 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11737 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-18 09:47:10 +00:00
spigafi 44eb13bdc6 Updated various version numbers 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11600 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-20 15:15:13 +00:00
giannozz 21b0bac008 Minor update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11572 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-12 06:29:28 +00:00
giannozz 374ca246ea Version number updated to 5.1.2 everywhere 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11405 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-21 09:27:03 +00:00
giannozz a7ef3557fb "iverbosity" in phonon input replaced by "verbosity" (with warning) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11288 c92efa57-630b-4861-b058-cf58834340f0
 2014-12-08 16:13:02 +00:00
giannozz 56c37e08b1 Updated list of unimplemented cases in the phonon code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11248 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-05 19:03:27 +00:00
giannozz 9c8547e382 Version numbers updated to 5.1.1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11230 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-16 13:48:55 +00:00
kokalj 3e76d41e09 Improving the syntactical definition (description) of the input lines 
that follow the InputPH namelist.

*** Please check if correctly understood & specified !!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10887 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-22 11:16:04 +00:00
giannozz e9293bffd7 Updates to version number in preparation of next release 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10860 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-09 08:41:02 +00:00
giannozz 7c01062ba0 Final (?) set of changes to the build system, especially for Windows (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10590 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-07 21:06:06 +00:00
giannozz 41c8b628f1 Minor fixes by Axel to reduce the number of compiler warnings - harmless but 
too many of them may hide serious warnings


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10524 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 12:46:35 +00:00
dalcorso 56e540e8e3 davcio substituted with get_buffer/save_buffer for many units of ph.x. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10167 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-19 13:41:37 +00:00
dalcorso 8d5a245987 Misleading error messages and a small change to the phonon developer_man. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10150 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-12 16:08:04 +00:00
dalcorso 69c0f12444 Other changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10086 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-28 09:54:42 +00:00
dalcorso 05b6b67bd6 Other changes to the phonon developer manual. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10085 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-28 09:13:31 +00:00
dalcorso 5e68a8d7ff Small corrections and additions. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10084 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-27 09:13:37 +00:00
dalcorso 3cd958d901 Additions to the phonon developer manual. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10082 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-27 08:15:10 +00:00
dalcorso c96826c585 Small corrections. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10035 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-04 08:56:13 +00:00
dalcorso 25d02c4822 Documentation of the input variable. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10020 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 16:53:29 +00:00
dalcorso 5689b92a5f Introduced a new input variable, only_init, in ph.x. If .true. the ph.x 
calculates only the bands and the initialization quantities. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10009 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-25 16:54:56 +00:00
dalcorso 1c5ee82018 Added the possibility to give a list of q points in phonon input. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9990 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-19 10:35:12 +00:00
dalcorso 6d09719e24 Small changes to the documentation due to recent updates. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9978 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-15 13:25:03 +00:00