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Author SHA1 Message Date
giannozz 92ec1d36c8 misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4840 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-28 13:13:56 +00:00
paulatto a285b45467 Removed obsolete PAW_example files 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4808 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 09:12:35 +00:00
paulatto 9b568c8aca Let's use calculation='bands instead of 'nscf', at least in the example on band calculation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4807 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 08:31:45 +00:00
paulatto ba4e005094 This is a quite complex check-in, but actually not very much is done. Changelog follows. 
LP

UPF file format updated completely, UPFv2 introduced:
* ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp
  this is disabled by default, but we can discuss if it should be the opposite.
* pw.x cp.x and all utilities should notice no difference
* some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2
  is very easy, so this should be no big issue
* starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type
  and feed it to write_upf woutine in upf_module (Modules/upf.f90)
* extensive use of iotk

I have tried to make the new format as self contained as possible, e.g. there should be
minimal need for post-processing after the data is read, no more reconstruction of known
quantities, and no more odd syntax to save negligible quantity of space. Also the human
readable section is a bit richer, all the rest is more machine readable.

I hope this will not cause any throuble, and tried really hard to, all examples and all
tests works as fine as before and gives (what really looks like) the same results.

Other changes that I needed to make:
* radial grids are now allocatable, they management is a bit less of a hack too
* paw and uspp augmentation are stored in the same place
* paw print total all-electron energy if all atoms are paw, not very useful, but nice
* most of the pseudopotential-writing reading files have been renamed to  some more
  logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3
* paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type
  module take ages to recompile it was awkward to leave it there).

PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw
pseudopotentials in the pseudo/ directory.

I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW
pseudopotential requires no option at all). PAW generation examples should be updated.

A lot of small bugfixes here & there mostly uninitialized variables or unallocated
pointers used as subrotuine arguments.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-03 15:50:43 +00:00
cavazzon bb53532965 - new references 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4760 c92efa57-630b-4861-b058-cf58834340f0
 2008-03-24 19:38:43 +00:00
giannozz fcb872f0f6 Example 08 updated with spin-polarized Fermi surrfaces (Eyvaz) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4733 c92efa57-630b-4861-b058-cf58834340f0
 2008-03-07 17:46:52 +00:00
giannozz e508f8e789 Daily test updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4687 c92efa57-630b-4861-b058-cf58834340f0
 2008-02-11 11:40:14 +00:00
giannozz 12eaedc474 Unwanted commit reverted 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4551 c92efa57-630b-4861-b058-cf58834340f0
 2007-12-21 14:02:28 +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
degironc 5bf570513b bfgs minimization has been added to the vc-relax calculation. 
Scaled (crystal) coordinates (+ cell if needed) are used in the relazation.
In the normal case it shouls behave exactly as usual.
CVSexample has been updated adding an example for this feature...
Once reasonably tested and robust it may be better to move these cases in
exanple03 that contains other relaxation examples.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4536 c92efa57-630b-4861-b058-cf58834340f0
 2007-12-19 14:41:24 +00:00
ceresoli ab1f9200f2 GIPAW example updated. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4478 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-26 13:23:02 +00:00
degironc 4e6c1ac82d previous commit was wrong 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4443 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-18 21:19:49 +00:00
degironc ae8be06438 also the scf potential is defined using the scf_type. 
then call to v_of_r has been simplified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4442 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-18 20:25:11 +00:00
degironc a6b0fea63d more changes in scf_mod. mix_rho is getting simpler and more transparent, 
scf_mod contains more stuff, but it should be rather simple.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4419 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-10 15:07:51 +00:00
giannozz c1d8cf40fc Strings Method ('smd') removed from CP and from examples. 
I am not sure whether smd in PW is working or not


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4383 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-01 13:39:43 +00:00
dalcorso 52782c136f Cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4355 c92efa57-630b-4861-b058-cf58834340f0
 2007-10-21 14:52:31 +00:00
dalcorso b69c575ddb Example35 now shows the use of the noncollinear version with the 
response to an electric field.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4328 c92efa57-630b-4861-b058-cf58834340f0
 2007-10-08 16:25:17 +00:00
dalcorso 094113e65c Dielectric constant and effective charges in the noncollinear spin/orbit 
case. (Very experimental).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4327 c92efa57-630b-4861-b058-cf58834340f0
 2007-10-08 16:17:11 +00:00
dalcorso d43659762f Example 35 has been moved to example 24. Removing the files for the 
directory  example35.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4326 c92efa57-630b-4861-b058-cf58834340f0
 2007-10-08 11:13:52 +00:00
paulatto 9def992426 Some example files were broken, updating them all just to be sure. 
(does anybody know how to remove empty obsolete directories from CVS?)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4263 c92efa57-630b-4861-b058-cf58834340f0
 2007-09-19 06:42:04 +00:00
paulatto 33bd36ef82 Now using sparse array for augmentation function (should) massively reduce 
memory usage. A similar trick could be used for pfunc and ptfunc too (and
for ultrasoft's qfunc), but it requires a bit more time.

Minimal fix in run_example.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4258 c92efa57-630b-4861-b058-cf58834340f0
 2007-09-18 13:35:48 +00:00
paulatto 5e1be1bc9a Example for PAW, the code is coming in a few minutes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4256 c92efa57-630b-4861-b058-cf58834340f0
 2007-09-18 09:57:42 +00:00
giannozz 7e2201f2b2 Example 32 (VIB) removed; example 35 moved to 24 (it fills a gap...); 
README updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4242 c92efa57-630b-4861-b058-cf58834340f0
 2007-09-14 07:30:19 +00:00
giannozz 153a1095eb Removed obsolete example 24, exaple 02 updated and simplified 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4238 c92efa57-630b-4861-b058-cf58834340f0
 2007-09-13 11:32:36 +00:00
dalcorso ac57d3d9db Added an example of phonon calculation with noncollinear/spin-orbit GGA. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4202 c92efa57-630b-4861-b058-cf58834340f0
 2007-09-03 08:09:19 +00:00
degironc 6da8252f73 a radial_grid_type is introduced in Modules and used in atomic-related part 
many changes but results are identical before and after.
sdg


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4127 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-12 00:08:53 +00:00
giannozz 4abcaa22b9 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4095 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-01 08:57:14 +00:00
giannozz f615f5b903 Examples: removed box grid from input where not needed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4094 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-01 08:40:36 +00:00
giannozz fdaac2ff2c Examples: removed box grid from input where not needed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4093 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-01 08:34:32 +00:00
giannozz c64740c558 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4091 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-31 10:58:22 +00:00
giannozz a48ff0c65d Example updated (please verify) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4090 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-31 10:54:00 +00:00
giannozz fc987edb17 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4089 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-31 10:35:04 +00:00
giannozz a2f0cc055a Example updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4088 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-31 10:32:58 +00:00
giannozz 3f020148b6 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4080 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-27 13:27:17 +00:00
giannozz e6c266221c Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4079 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-27 11:20:41 +00:00
giannozz df0b0c5eb7 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4078 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-27 08:04:15 +00:00
giannozz ce93b88c65 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4071 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-26 08:03:10 +00:00
giannozz 9bfd70d01c Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4070 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-26 07:51:35 +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 f6078e0dc6 Added example for Work function calculation (courtesy of Nicholas 
Singh-Miller, MIT)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4035 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-16 15:16:00 +00:00
ceresoli 3229a8c3dc Example updated: EFG of bulk quartz (this was example24). (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4026 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-13 10:14:59 +00:00
ceresoli 46e3fde8a8 GIPAW example updated. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4019 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-11 12:27:47 +00:00
ceresoli 6d37083fae GIPAW examples updated. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4018 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-11 12:27:06 +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 47f6892746 Example updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3897 c92efa57-630b-4861-b058-cf58834340f0
 2007-04-04 11:26:38 +00:00
giannozz c98ac96f56 Example 18 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3896 c92efa57-630b-4861-b058-cf58834340f0
 2007-04-04 11:24:36 +00:00
giannozz d82e2a99c5 Example 16 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3895 c92efa57-630b-4861-b058-cf58834340f0
 2007-04-04 11:20:09 +00:00
ceresoli 4e98f3c84f Small change. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3893 c92efa57-630b-4861-b058-cf58834340f0
 2007-04-02 08:22:12 +00:00
ceresoli f98a1bc698 GIPAW example. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3892 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-31 14:15:32 +00:00
giannozz 8df9183895 Some more examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3886 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-30 09:57:36 +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
giannozz 5911ab56ef Example updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3881 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-28 11:57:13 +00:00
giannozz be5a41da79 Example 01 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3876 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-23 08:43:15 +00:00
giannozz 1230a0855e Daily test updated, minor error in the documentation fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3875 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-23 08:35:07 +00:00
mostofi 67d48e688a Added to README for WAN90_example: instructions for running pw2wannier90/wannier90 in "library" mode. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3864 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-19 16:27:08 +00:00
mostofi 1262538bda Removal of large, unnecessary output files from WAN90_example reference directory. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3863 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-19 16:18:48 +00:00
sbraccia f1d495c5de Typo corrected. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3859 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-19 13:16:49 +00:00
sbraccia eca734eb3f The check of output consistency is done on low-verbosity examples only. 
For high verbosity examples, daily_test checks the exit status of the
relative run_example script. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3855 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-19 03:15:40 +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
sbraccia 107f6552c0 Added function to test the exit status of a job. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3853 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-19 02:40:53 +00:00
sbraccia d60c3be710 Added a check on the exit status of each job executed by the script. The test 
is interrupted if an error condition is encountered and the exit status of
the script is set to 1. The exit status of the script can be used to verify
whether somethig went wrong during the test. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3850 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-15 15:43:27 +00:00
cavazzon cfa6d47fd5 - clean-up, unused keyword removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3834 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-05 09:49:38 +00:00
degironc bf6cdc5634 elimination from CPV/metaxc.f90 of code non-specific parts that have been 
moved to Modules/metagga.f90
stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3781 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-14 08:51:32 +00:00
degironc 42a12efcc8 The Meta-GGA available on cp.x has been ported to pw.x: scf and forces, 
while stress must still be done. So far, NC PP only.
SdG + Koichiro Umemoto


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3779 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-13 21:39:20 +00:00
dalcorso 4a8073abbf Documentation update. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3772 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-08 16:10:24 +00:00
dalcorso c9174d2332 Added an example of phonon calculation with spin-orbit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3771 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-08 14:19:14 +00:00
giannozz f7080e7e39 example 19 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3762 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-08 10:58:12 +00:00
giannozz 205056da68 Example 18 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3761 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-08 10:56:45 +00:00
giannozz 3ce327cb5f example 13 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3760 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-08 10:54:52 +00:00
giannozz da57314486 Example 01 (partially) updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3759 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-08 10:52:27 +00:00
giannozz 75a7dbcf80 Example updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3757 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-07 14:19:20 +00:00
giannozz 1641a19335 Example for electric field updated - it wasn't done in the proper way 
("restart='restart'" is only for restarting an interrupted calculation).
PU please check


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3756 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-07 13:51:24 +00:00
cavazzon c073d4dcb2 - new reference output for the example19 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3689 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-18 10:49:37 +00:00
giannozz 19aaac89fa More miscellanous cleanup from Axel: 
- disable locales via use of LC_ALL=C in all shell scripts
   (which will hopefully make sorted lists more consistent
    between people running with different locales).
 - remove redundant files from PW, NMR_new, VdW, VIB;
   rename subroutines if their functionality is noI
   unchanged from the original source it was taken from.
 - corresponding updates to Makefiles and dependencies.
 - whitespace cleanups (eleminate remaining tabs).
 - a few more float->DBLE


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3596 c92efa57-630b-4861-b058-cf58834340f0
 2006-12-12 11:02:09 +00:00
giannozz 8186b74919 Updated example for wannier function dynamics, by Manu 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3548 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 16:25:00 +00:00
giannozz 70faeee15e Obsolete README replaced by an essential but updated one 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3528 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-14 15:28:46 +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 33fe91c533 updated pw2wannier90 interface. 
WAN90_example added. stand-alone mode is working, library mode needs to be fixed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3513 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-05 23:50:49 +00:00
fratesi f03d65b87b file name: kvecs_FS,out -> kvecs_FS.out 
(GF)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3503 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-03 09:29:19 +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
smogunov c79c891787 Reference files of Ex. 12 have been modified according to the recent change 
in pwcond. A. Smogunov.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3485 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-24 15:59:42 +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
sbraccia e746774832 Meta-dynamics example updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3381 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 18:26:50 +00:00
giannozz a3d2b19f04 OS-X doesn't like 'head -0' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3378 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 14:12:27 +00:00
cavazzon a7286a6989 - scradir was removed and now restart file goes to outdir, 
then, in example26, for run indeces greather than 1,
  outdir should not be cleaned


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3363 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-06 13:17:09 +00:00
cavazzon a74dfc1490 - temporary nelup should be >= neldwn 
- fixed problem with occupations and restarting


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3362 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-06 12:28:56 +00:00
giannozz 123ed3be95 Print correct executable name 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3347 c92efa57-630b-4861-b058-cf58834340f0
 2006-08-28 19:21:41 +00:00
dalcorso 7619767b2b Small changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3332 c92efa57-630b-4861-b058-cf58834340f0
 2006-08-23 08:17:09 +00:00
dalcorso 11020f4380 Added an example of the use of bands.x for the symmetry analysis of the 
bands.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3331 c92efa57-630b-4861-b058-cf58834340f0
 2006-08-23 07:09:08 +00:00
cavazzon 7e701901c3 - scradir entry removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3327 c92efa57-630b-4861-b058-cf58834340f0
 2006-08-12 12:30:05 +00:00
cavazzon 7601c0b617 - more subroutines taken out from modules 
- enhanced restart procedure, with disk_io='high'
  more stuff is saved to restart dir, this is required
  for post-processing and pw.x codes.
- wave functions are read following the iotk link, without
  explicitly open the file, this increases the possibility
  for interoperability and backward compatibility.
- added input parameter saverho (to control the saving of charge density),
  disk_io has a more general meaning
- merging of the subroutine that computes dekin stress component
- atomic wave function occupations factors ( "oc" ) now
  are copied to internal "atom" module.
- various cleanups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3322 c92efa57-630b-4861-b058-cf58834340f0
 2006-08-11 08:29:52 +00:00
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
silviu e0423c69fd example 32 updated for new namelist in the input. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2565 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-07 07:56:46 +00:00
silviu de3bcce908 example 32 updated for new namelist in the input. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2564 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-07 07:55:52 +00:00
sbraccia bd5151b0a9 Extensive clean-up and reorganisation of meta-dynamics. The algorithm 
implemented is the one described in PRL 92, 17061 (2004) and, at present, only
works at zero temperature.
The restart files are now written in xml format and are saved ina sub-directory
of the main "save" directory.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-07 04:22:30 +00:00
giannozz 33f458823e Bad variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2558 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-06 09:34:55 +00:00
giannozz 1b3fcf43b0 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2557 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-06 09:27:38 +00:00
silviu 1ff2709788 added example 32 for cpvib.x [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2523 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-26 00:11:20 +00:00
silviu f6fbc6b0eb adding example 32 for using cpvib.x [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2522 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-26 00:05:06 +00:00
giannozz d881851a40 Example 28 was what was intended to 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2477 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-14 15:55:05 +00:00
giannozz 17523e727b Example 28 updated (again) - please check 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2468 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-12 09:21:02 +00:00
giannozz ffffbf0809 Example 23 updated (again) - please check 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2467 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-12 09:18:52 +00:00
giannozz fde7f937c4 example 18 updated (again) - please check 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2466 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-12 09:17:15 +00:00
giannozz 4c9f95a80c Example for spin-orbit updated (almost no difference) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2459 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-11 08:11:56 +00:00
giannozz c0c6d32b06 Example for noncolinear case updated to reflect new output 
Same results but less k-points


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2458 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-11 08:10:06 +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
umari fd7576704c New output files for example30 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2451 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-09 17:13:46 +00:00
umari 6a42f49c25 Modified example30 for faster running 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2450 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-09 17:11:16 +00:00
umari 85e4d176e1 Faster example 29 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2437 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-08 01:13:56 +00:00
umari e00b39da28 Faster example 29 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2436 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-08 01:13:09 +00:00
giannozz bbd481712f Example 20 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2410 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-02 15:42:01 +00:00
giannozz 3545d48bfa Example 21 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2409 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-02 15:41:35 +00:00
giannozz 6340a4c964 Example 23 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2408 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-02 15:40:31 +00:00
giannozz 1729b49682 Example 25 updated. Note that "pmw.out" produces a large amount of output data 
that seems to be quite difficult to compare with reference data. Maybe it should
be renamed so that 'check_example' doesn't make the comparison, but then the
correctness of results should be checked in some other way


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2407 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-02 11:52:57 +00:00
giannozz 8c88fd00b0 Example 26 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2405 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-02 09:45:01 +00:00
giannozz 086d8d3d25 Example 27 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2404 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-02 09:43:46 +00:00
giannozz 6c0a4d53cf Ecample 28 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2403 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-02 09:39:05 +00:00
giannozz 337f7fd52f example 29 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2402 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-02 09:34:11 +00:00
giannozz 7a1413ff40 Example 30 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2401 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-02 09:31:16 +00:00
giannozz c9f16fc801 Updated script for daily test (in the appropriate location) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2382 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-27 07:22:38 +00:00
umari 414cd1687f Added reference files 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2381 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-26 15:32:27 +00:00
umari 09e45e71d5 Added for example berry's phase electric field with pw.x 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2380 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-26 15:28:42 +00:00
umari cb52f273e1 Example for berry's phase electric field with pw.x 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2376 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-26 14:11:11 +00:00
giannozz 7fd9356437 Example updated - pleae verify 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2375 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-26 07:52:57 +00:00
giannozz 1976e2131b Example updated - please verify 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2374 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-26 07:51:46 +00:00
umari adca04daee Adding example for pw with berry's phase eletric field 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2372 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-25 23:25:04 +00:00
umari 20ea48ece6 Added references output files 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2367 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-25 18:11:54 +00:00
umari 0dca3721e7 Infos for example30 , CP&CG with berry's phase el. field 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2366 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-25 18:07:19 +00:00
umari 9bc115f3a6 Added example for Berry's phase electric field in cp.x 
with CP and CG
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2364 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-25 15:47:55 +00:00
umari a1837ec29c Adding example for electric fields in cp.x 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2355 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-24 14:43:57 +00:00
umari 2db7d71fe0 Added reference files. 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2354 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-22 23:42:59 +00:00
umari 95c88fde41 Added example for CG+ENSEMBLE 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2353 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-22 23:26:13 +00:00
umari ab0d646afe Added for CG+ENSEMBLE 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2352 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-22 23:25:38 +00:00
sbraccia 08aa084e5e Added example for meta-dynamics. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2351 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-22 23:02:39 +00:00
umari 1f47733b74 For new example 28, CG+ENSEMBLE+BO-MD 
where is example27???

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2350 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-22 22:54:11 +00:00
ballabio b3907f24fc *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2321 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-20 15:17:27 +00:00
giannozz 6ddcf6c29f Misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2314 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-20 12:28:27 +00:00
kkudin 2734ca13e9 Added some code to automatically set BIN_DIR and PSEUDO_DIR assuming the 
regular Espresso directory structure. Please check.
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2303 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-18 20:55:30 +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
giannozz 94cd03614d llapack varibale no longer used 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2256 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-04 14:08:52 +00:00
giannozz 192e25de00 Updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2215 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-24 10:06:49 +00:00
sbraccia 4ed11cf196 NEB example updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2202 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-20 21:50:38 +00:00
sbraccia f2317e8b93 Output updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2196 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-20 02:27:05 +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
cavazzon 41c665b82b - Executable fpmd.x no more built, new calculation "fpmd" added, to 
execute cp.x with fpmd flavour
 - stress for LSD calculation fixed ( but more test required )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2190 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-18 23:49:24 +00:00
giannozz 80fdad7661 Example updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2178 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-14 14:19:32 +00:00
giannozz da41ae28a2 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2176 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-14 13:46:52 +00:00
giannozz ee9644ff8f chdens.x merged into pp.x - all functionalities are still there 
and it is still possible to do the two steps independently.
The output is basically the sum of the two outputs with minor
differences. Documentation and examples updated, GUI not yet.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2174 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-13 20:30:18 +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