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246 Commits

Author SHA1 Message Date
dalcorso 49a0eb6208 Added an example of the lgamma_gamma symmetrization. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3289 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-26 15:18:31 +00:00
cavazzon 60bb022c06 - example to demostrate how it is possible to restart with PW from 
a CP run and vice versa


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3271 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-11 17:11:17 +00:00
giannozz c488bc6381 Final updates to examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3246 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-06 12:55:20 +00:00
giannozz 0fcf853783 Last updates to the examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3245 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-06 12:50:52 +00:00
degironc f7570e274c example25 (LDA+U) slightly modified, reference output updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3239 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-04 13:50:03 +00:00
giannozz b2366b190c All examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3218 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-29 08:29:47 +00:00
sbraccia e41a4a7319 Minor modification of meta-dynamics example. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3212 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-28 00:25:43 +00:00
sbraccia e5fc9f1c9b Added an example of neb calculation done with cp.x. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3117 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-11 18:48:53 +00:00
sbraccia a9291ba5df Meta-dynamics example updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3113 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-10 18:51:38 +00:00
giannozz 34947616c7 Examples updated. In most cases it is just the compilation date, 
File 'environment_variables' reverted to its original form


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3111 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-10 10:04:11 +00:00
giannozz 8d276bf891 Examples updated. In most cases it is just the compilation date 
(incorrectly reported until yesterday)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3110 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-10 10:00:34 +00:00
giannozz 8df281bbb3 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3106 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-09 07:34:48 +00:00
giannozz d244a22d29 Example 25 updated - PLEASE VERIFY IF RESULTS ARE CORRECT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3105 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-09 07:25:50 +00:00
dalcorso 93a8468342 A transmission example added to example22. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3104 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 15:56:23 +00:00
giannozz b87be3ed71 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3103 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 13:17:44 +00:00
giannozz f86d2ec8ba Example for autopilot feature added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3102 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 13:15:22 +00:00
giannozz 9aa1469455 Example for Variable_Cell Simulation added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3101 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 13:07:26 +00:00
giannozz 4ff421dad7 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3100 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 12:35:05 +00:00
giannozz 12fc060361 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3099 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 12:21:21 +00:00
giannozz c3516dfb20 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3098 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 11:35:48 +00:00
giannozz ae7fc3cc9c updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3096 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 10:34:42 +00:00
giannozz 3c9e8a89d7 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3095 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 10:14:39 +00:00
giannozz 2f660c1a68 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3094 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 09:57:18 +00:00
giannozz 2205b4c944 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3093 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 09:34:11 +00:00
giannozz 92b7a36ee2 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3092 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 09:25:40 +00:00
giannozz fe1be6f98d updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3091 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 09:15:52 +00:00
giannozz 6bbf6c973a Example 13 (noncolinear magnetization) updated - PLEASE CHECK IF THE 
RESULTS MAKE SENSE. I changed the smearing in some cases from 'gaussian'
to cold smearing


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3089 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 17:02:49 +00:00
umari 21f0cf5d59 example30 updated 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3087 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 14:05:26 +00:00
umari 444de21689 example29 updated 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3086 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 14:04:19 +00:00
giannozz 9258aa4723 Example 1 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3079 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-04 17:26:58 +00:00
sbraccia 98acbc281a Meta-dynamics example updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3060 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-01 01:42:27 +00:00
sbraccia c6d1a11311 Added a specific card to set the collective variables used in meta-dynamics. 
This allowes for the possibility of setting constraints that are not collective
variables. Example and documentation updated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3059 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-01 01:07:57 +00:00
sbraccia 463d1d0f03 Cleanup of NEB code. Climbing image implemented also for the string method. 
Mariginal improvement of the broyden optimisation algorithm. The reference
output of example17 not yet regenerated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3033 c92efa57-630b-4861-b058-cf58834340f0
 2006-04-21 03:44:20 +00:00
giannozz f164aaf34f Example 7 (already) updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3003 c92efa57-630b-4861-b058-cf58834340f0
 2006-04-06 12:16:12 +00:00
giannozz 084f0adc85 Example for electron-phonon calculation adapted to new algorithm 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3001 c92efa57-630b-4861-b058-cf58834340f0
 2006-04-06 10:26:23 +00:00
degironc 72fab066cd Calculation of finite (imaginary) frequency molecular polarizability using 
the approximated TF+vW scheme added.
One new subdirectory, VdW, and one new example, example34.
Contributed by V.H. Nguyen.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2994 c92efa57-630b-4861-b058-cf58834340f0
 2006-04-03 10:33:22 +00:00
degironc 897c33c1e5 Calculation of finite (imaginary) frequency polarizability added. 
So far it only works for non-metals and the output is specific for
molecules (it prints polarizability, not the dielectric constants).
Contributed by Viet Huy Nguyen.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2980 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-30 09:43:38 +00:00
giannozz c37dcf9b8f Example 17 updated (in the hope to reduce the amount of bogus output 
diffferences in daily test)
CVS ----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2979 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-30 07:35:16 +00:00
giannozz b8626da277 Example 12 updated (in the hope to reduce the amount of bogus output 
diffferences in daily test)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2978 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-30 07:33:14 +00:00
sbraccia 265636f53a NEB: documentation and examples updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2859 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-01 19:59:55 +00:00
dalcorso 3a5cfc2dc6 Example 11 updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2819 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-15 09:50:52 +00:00
giannozz 9aff3c8d57 Restore "environmental_variables" after the end of the test so that 
the next cvs update will not detect a change if there isn't any


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2806 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-13 16:31:13 +00:00
dalcorso 6e4743db2c Example 22 updated to print the stress. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2802 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-10 16:21:46 +00:00
degironc 4b8c676798 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2798 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-09 14:09:35 +00:00
degironc 0afafbbad6 reference file again 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2797 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-09 14:01:21 +00:00
degironc 6a14e97bac example reference files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2796 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-09 13:54:59 +00:00
degironc eee11cf780 pseudo for EXX example 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2795 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-09 13:53:56 +00:00
degironc ed595a2422 add EXX example 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2794 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-09 13:44:51 +00:00
sbraccia c69c27bf01 Metadynamics example adapted to new input. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2742 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-28 23:06:13 +00:00
giannozz 18b9e59a71 Updated version of the script for automatic testing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2728 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-25 09:39:04 +00:00