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8883 Commits

Author SHA1 Message Date
gsamsonidze ad52dbee74 BerkeleyGW interface: the proper way of treating NLCC. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9417 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-10 23:05:27 +00:00
giannozz 30cd3a76b0 Minor cleanup; integration routine prepared for dealing with even 
number of grid point (still commented out). I think we should figure 
out which integration routine is the best and stick to it: there are
two simpson-style routines that yield slightly different results


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9416 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-10 15:36:39 +00:00
giannozz 436c072a70 Remove < and > character from input file section when writing pseudopotentials 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9415 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-10 06:04:36 +00:00
giannozz 511efb67f5 More paranoid checks. Likely the cpmd2upf converter cpld also have the 
same problem as fhi2upf.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9414 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-08 16:15:48 +00:00
giannozz 927dee5d85 Added info about HSE by Fabien Bruneval 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9413 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-08 14:55:08 +00:00
giannozz 837800c3ec The converter from FHI PP to UPF v.2 had a small inconsistency in 
the calculation of the last nonzero point. This produced a small 
difference wrt PP converted into the previous UPF v.1 format and 
with abinit results


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9412 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-08 08:15:33 +00:00
giannozz 866702e9bf Minor changes: source "normalization", documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9411 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-05 20:19:51 +00:00
marsamos 31f09febfd added relax cell with constrained area for 2D systems 
contribution from Richards Charles Andrew,
Department of Physics, University of Pretoria
South Africa



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9410 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-05 14:45:57 +00:00
giannozz b875f509bf minor cleanuo 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9409 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-31 17:27:22 +00:00
giannozz b9ac25f445 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9408 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-31 17:26:45 +00:00
giannozz 5410de220f USEd routine cfft3d never actually used; make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9407 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-31 17:24:49 +00:00
giannozz 0fff86fb10 Added one more case tp CPMD PP conversion 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9406 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-31 17:23:42 +00:00
sclauzer 961da0f58d Trying to improve the NEB user guide. Still needs some work... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9405 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-31 16:19:49 +00:00
sclauzer 8e9ca176e9 Output format of images fixed (now compatible with neb.x input). 
Small changes to the formatting of path output.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9404 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-31 11:59:22 +00:00
calandra bce286b4ed electron_phonon='simple' and ldisp=.true. was not 
working, now it works.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9403 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-30 15:03:25 +00:00
calandra a832bb3107 The default of dvscf_star%basis must be modes otherwise 
electron_phonon='simple' will not work.

M.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9402 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-30 14:38:13 +00:00
giannozz 1f559c2206 Developer manual updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9401 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-30 13:53:33 +00:00
sclauzer 3b1d126cff Small cleanup (unused module). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9398 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-30 11:44:35 +00:00
giannozz ac4ff05d00 BIrch "2nd" order corrected to 3rd. Still not sure whether the "1st" order 
is really what is implemented here 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9396 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-29 15:45:01 +00:00
marsamos e6abe1d2f7 change verion number 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9395 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-29 12:46:28 +00:00
marsamos ffb590b5a8 version changed in doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9394 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-29 12:38:30 +00:00
marsamos c36bb052bd changes in version number 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9393 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-29 12:34:41 +00:00
marsamos 78480c2abd some intra_pool in noncolinear things still around 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9392 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-29 12:23:33 +00:00
dalcorso c51de951c8 example05 updated to the new default of startingwfc. Added also a check in 
input.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9391 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-29 07:37:59 +00:00
giannozz 107b18d36a release-notes added, with pro-memoria 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9390 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-28 20:19:20 +00:00
giannozz 929e89efb2 celldm(1) is always set equal to alat, in order to prevent trouble in phonon 
calculations (notably using matydn/dynmat). This is a workaround: the ultimate
solution is to get rid of celldm everywhere except for reading pw.x input.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9389 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-28 15:36:14 +00:00
marsamos 22fef0ea14 plugin_list now new url 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9387 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-28 13:00:27 +00:00
giannozz 425224977b One more minor change to documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9386 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-28 12:52:39 +00:00
sbinnie a9ee125f9e Added error trap to catch possible numerical problems in EXX. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9385 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-28 11:02:34 +00:00
giannozz 8f1f5a3cdf Documentation on outdir updatet 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9384 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-28 09:20:06 +00:00
giannozz e5fba5a553 Example for usage of task groups had incorrect numbers! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9383 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 21:00:17 +00:00
giannozz 8e6e30e661 Description of XC labels updated to reflect recent changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9382 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 20:48:04 +00:00
riccardo 01a25407ba vdW-DF2 DFT definition corrected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9381 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 11:42:34 +00:00
riccardo 11e6ab0b2a New definition of rPW86 functional, where the LDA part has been removed 
from the GGA definition. The inclusion caused some integration errors



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9380 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 11:14:29 +00:00
dalcorso 8e8179d582 Small bug fix in the cluster_example script: the PP was not downloaded. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9379 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 09:30:56 +00:00
dceresoli 72a7216b3c Rstoring the PRIVATE. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9378 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 08:50:56 +00:00
dalcorso 76af544935 Small corrections, mainly misleading routine names in error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9377 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-25 14:16:17 +00:00
dalcorso 0a64c6da77 Added a script to run all PWCOND examples and a script to clean all the 
examples.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9376 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-25 13:44:48 +00:00
dalcorso d703c7eb51 Small correction to error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9374 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 15:16:16 +00:00
dceresoli d11b54f801 write_para has more parameters now. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9373 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 13:41:29 +00:00
dceresoli 1f7dc3f42b small correction. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9372 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 12:59:42 +00:00
oliviero a0f3a87a8b stupid bug in the last commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9371 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 12:53:07 +00:00
oliviero 2cd433200f Modified compute_dipole.f90 to return the diagonal elements of the quadrupole, instead of the trace. 
Modified makov_payne.f90 accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9370 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 11:43:54 +00:00
ccavazzoni 15109665d3 - Bug fix: to avoid numerical divergence of quantities like positions, cell, 
thermostats, among different band groups (when band parallelization is used)
  force them to be exactly the same on all groups



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9369 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 10:53:07 +00:00
dalcorso 04346c6451 Introduced a script to clean NEB examples. Pseudopotentials removed only with make veryclean. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9368 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 07:42:20 +00:00
dalcorso ab24ea2fcf The phonon code stops if the option -nband has been used in pw.x. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9363 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-23 12:17:05 +00:00
dalcorso 408d910acf Information on the newer parallelization levels saved on file by pw.x. ph.x 
now stops if ntask_groups > 1. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9362 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-23 08:35:26 +00:00
dalcorso 446fb52f8e Small cleanup of the error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9361 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-23 08:16:50 +00:00
marsamos 9e6e585ad7 propedit for gpu and gipaw 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9360 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-22 14:01:16 +00:00
paulatto cfadaf3c60 Instances of "test ! -e" (true if file does not exist) replaced with "test ! -s" (true if file does not exist, or is empty). This should mitigate the recent problems with empty archives. Tested on SUSE and AIX. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9359 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-22 13:53:59 +00:00