gsamsonidze
ad52dbee74
BerkeleyGW interface: the proper way of treating NLCC.
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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...
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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).
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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
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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
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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
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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).
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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.
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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
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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!
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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
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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
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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
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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.
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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.
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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.
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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
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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.
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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.
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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.
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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
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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.
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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,
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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.
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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.
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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
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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.
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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
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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.
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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