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34 Commits

Author SHA1 Message Date
marsamos 6955f73b21 added xml examples for cp plus small modif to other xml examples. Simone Ziraldo. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7173 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-26 13:43:16 +00:00
marsamos 900a7549e0 added run_xml_example for QE examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7110 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-29 14:23:26 +00:00
giannozz 783caa81a9 Minor updates to examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6710 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-04 10:24:16 +00:00
giannozz 07ecf4ad70 Pseudopotentials for Al and Si have the same naming convention than 
in the pseudopotential table


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5095 c92efa57-630b-4861-b058-cf58834340f0
 2008-07-31 16:51:17 +00:00
giannozz f0a6f2301a Examples updated (but not verified) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4842 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-29 10:40:04 +00:00
giannozz 6ecaec077d Most examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4550 c92efa57-630b-4861-b058-cf58834340f0
 2007-12-21 13:59:45 +00:00
giannozz e5aa9c17f5 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4067 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-25 15:10:04 +00:00
giannozz b25ca3afe3 O.LDA.US.RRKJ3.UPF was the same as O.pz-rrkjus.UPF 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3961 c92efa57-630b-4861-b058-cf58834340f0
 2007-06-11 10:27:07 +00:00
giannozz 1b8f707a70 Examples 3,4,5,6 updateD 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3885 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-29 09:59:48 +00:00
sbraccia f25ca0785e Added a check on the exit status of each job executed by the script using 
the function check_failure.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3854 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-19 02:56:29 +00:00
giannozz b7ce3b7f77 Examples updated - please verify if everything is good 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3520 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-08 09:12:57 +00:00
degironc da1d6236bb run_example made consistent with README file in example03. 
reference file not updated as they are identical (except for ryd->Ry and ibrav 1->0)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3501 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-01 18:47:10 +00:00
giannozz ee0384a92e Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3460 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-17 09:10:23 +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
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 3a12d680e7 All examples, excepted examples 13 and 22 that might be affected by the 
last pacth, updated - some output names changed to more explicit ones


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2455 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-10 11:35:54 +00:00
giannozz c36679611c Examples updated - PPLEASE VERIFY 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2293 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-17 09:26:17 +00:00
sbraccia af30c31ece Example updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2265 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-06 13:36:49 +00:00
sbraccia 908934b23e Another small modification of output format. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2195 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-20 02:22:00 +00:00
sbraccia f7d9568d12 Example updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2194 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-19 23:27:29 +00:00
giannozz e7b256c74d Examples updated in oprder to reflect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2171 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-13 09:33:14 +00:00
giannozz 7abc7cdebb Minor changes to scripts used to check and save examples 
All examples updated again (sorry), this time with ifort 8
Only pwcond refuses to work with this particular compiler


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2057 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-28 17:26:51 +00:00
giannozz 2176dd6a6f Examples updated - NOT ALL OF THEM HAVE BEEN VERIFIED 
Needed to try the daily test


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2046 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-26 16:58:28 +00:00
giannozz 1377d9a238 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1964 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-20 12:13:07 +00:00
sbraccia 916651d9fd Fixed a small error in the README (highlighted by G.Fratesi). C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1552 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-10 18:17:12 +00:00
sbraccia 7b022ce276 Order in wavefunctions extrapolation made independent from the order in potential extrapolation. 
The input keyword "potential_extrapolation" has been substituted by two separate keywords "pot_extrapolation" and "wfc_extrapolation".
Default values are still 'atomic' for the former and 'none' for the latter. Documentation updated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1551 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-10 06:56:14 +00:00
ballabio 09f1a6b009 more small format changes [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1391 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-19 14:47:55 +00:00
ballabio e22dfb07e0 minor format changes [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1388 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-19 13:05:14 +00:00
giannozz 1f51d2f1c1 Minor output format change (examples updated) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1265 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-13 12:51:01 +00:00
giannozz ace8b915bb Misc small changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1174 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-26 09:33:01 +00:00
giannozz b5b47b4a78 Example 3 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1160 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-24 12:51:08 +00:00
ballabio d64eb1a84e more fixes for /bin/sh [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1037 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-02 13:44:12 +00:00
ballabio 0c1a159923 cleanup: removed input files from reference directories [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@972 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-15 09:39:40 +00:00
ballabio cb1c811720 Created unified "examples" directory replacing old "cp_examples", 
"pw_examples" [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@946 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-10 09:37:46 +00:00