ef857ff7d0
run_example for example17 (neb) modified for the present neb.x
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7330 c92efa57-630b-4861-b058-cf58834340f0
2010-12-20 21:59:10 +00:00
ed862699be
Small corrections to the script.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7308 c92efa57-630b-4861-b058-cf58834340f0
2010-12-14 14:36:07 +00:00
8303b55501
uncommented asym example in example17 (new neb)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7187 c92efa57-630b-4861-b058-cf58834340f0
2010-11-01 21:34:29 +00:00
dcb6ac9405
nstep_path set to 15 in first part of example17.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7186 c92efa57-630b-4861-b058-cf58834340f0
2010-11-01 21:19:47 +00:00
47d05b6527
run_example for example17 (new version of neb)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7184 c92efa57-630b-4861-b058-cf58834340f0
2010-11-01 21:06:18 +00:00
6955f73b21
added xml examples for cp plus small modif to other xml examples. Simone Ziraldo.
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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
17de4f2c02
El-ph with the GRID on q vectors (not irreps) is now available.
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Added an example of its use.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7169 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 09:13:49 +00:00
de6abd7d07
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7153 c92efa57-630b-4861-b058-cf58834340f0
2010-10-19 15:22:38 +00:00
a42b22ad2e
small changes, more informative prefixes in the input files
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7145 c92efa57-630b-4861-b058-cf58834340f0
2010-10-15 13:44:13 +00:00
900a7549e0
added run_xml_example for QE examples
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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
c94155dce3
Initial message corrected to reflect what the example actually does
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7095 c92efa57-630b-4861-b058-cf58834340f0
2010-09-21 12:44:00 +00:00
be30fa3cdb
added run_xml_example for example02. From Simone Ziraldo.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7062 c92efa57-630b-4861-b058-cf58834340f0
2010-09-01 15:10:31 +00:00
dcf384e552
add run_xml_example for example01. From Simone Ziraldo.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7061 c92efa57-630b-4861-b058-cf58834340f0
2010-09-01 15:08:57 +00:00
9855baa072
call to pw.x for neb calculation has been changed with
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call to neb.x in example17
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7039 c92efa57-630b-4861-b058-cf58834340f0
2010-08-30 12:15:06 +00:00
2abda8a61c
Added an example of the use of the dynamical matrix in xml format.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7028 c92efa57-630b-4861-b058-cf58834340f0
2010-08-29 17:11:56 +00:00
feaaf8fe39
Filenames changed to .xml in ph.x.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6892 c92efa57-630b-4861-b058-cf58834340f0
2010-07-09 07:32:07 +00:00
29f22742cd
Spin-polarized problem fixed in k-resolved DOS, example added to example 8
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(Guido Fratesi). My version of gnuplot doesn't like "set term png", though...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6844 c92efa57-630b-4861-b058-cf58834340f0
2010-06-16 16:10:52 +00:00
9b7145b80d
Another small change to the GRID example script.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6821 c92efa57-630b-4861-b058-cf58834340f0
2010-06-10 11:11:12 +00:00
91148bca73
Added example for LDOS, by Guido Fratesi
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6820 c92efa57-630b-4861-b058-cf58834340f0
2010-06-09 12:22:38 +00:00
86a8f9403e
Some cleanup of the GRID_example.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6818 c92efa57-630b-4861-b058-cf58834340f0
2010-06-07 15:50:27 +00:00
7c737152ce
Small update.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6812 c92efa57-630b-4861-b058-cf58834340f0
2010-06-02 07:55:33 +00:00
bc2fecf250
Added an example of GRID phonon calculation in which only q-points are split
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among differente machines.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6808 c92efa57-630b-4861-b058-cf58834340f0
2010-05-30 15:33:45 +00:00
c1e5aed145
Recover example updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6789 c92efa57-630b-4861-b058-cf58834340f0
2010-05-23 12:34:34 +00:00
9f64e9ba49
Added an example for PAW in the noncollinear/spin-orbit case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6787 c92efa57-630b-4861-b058-cf58834340f0
2010-05-23 11:54:01 +00:00
9b7d57ea5d
Added new example
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6736 c92efa57-630b-4861-b058-cf58834340f0
2010-05-06 19:58:31 +00:00
0592a5c237
Added example for Wannier Hamiltonian (courtesy of Dmitry Korotin)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6735 c92efa57-630b-4861-b058-cf58834340f0
2010-05-06 19:57:20 +00:00
783caa81a9
Minor updates to examples
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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
93b4bf7a81
references of GWW example02 modified.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6703 c92efa57-630b-4861-b058-cf58834340f0
2010-05-03 13:35:45 +00:00
23c847aeef
example02 of GWW modif si8 --> si 2 atoms 3*3*3 kpoints grid
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6702 c92efa57-630b-4861-b058-cf58834340f0
2010-05-03 13:31:24 +00:00
7ea0ad1893
Code lambda.f90 is again in a working state - courtesy of Eyvaz Isaev
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6658 c92efa57-630b-4861-b058-cf58834340f0
2010-04-21 16:57:09 +00:00
c1b2b30add
Updated citation to Gougoussis et al. Phys. Rev. B 80, 075102 (2009)
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in the example.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6589 c92efa57-630b-4861-b058-cf58834340f0
2010-04-01 12:03:39 +00:00
e230284372
Update for the Xspectra example diamond with core-hole.
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The new input variable tot_charge is included in the script.
This replace the previous one in which the number of electrons
was specified by nelec.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6588 c92efa57-630b-4861-b058-cf58834340f0
2010-04-01 11:49:57 +00:00
8f86db0573
Documentation for EXX updated - please verify
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6480 c92efa57-630b-4861-b058-cf58834340f0
2010-03-10 19:36:35 +00:00
43d0ebf67d
Irrelevant error on oxygen mass
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6478 c92efa57-630b-4861-b058-cf58834340f0
2010-03-10 16:46:38 +00:00
4a021eaf75
daily trest scroipt uopdated, added TD-DFPT test
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6428 c92efa57-630b-4861-b058-cf58834340f0
2010-02-17 15:40:22 +00:00
31d5da0af7
Added example for qexml, courtesy of Andrea Ferretti
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6400 c92efa57-630b-4861-b058-cf58834340f0
2010-02-12 05:58:36 +00:00
9e4bfc661b
Example for metadynamics removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6391 c92efa57-630b-4861-b058-cf58834340f0
2010-02-11 15:42:03 +00:00
6846e02242
added example for HSE, now is nice first PBE0 then HSE
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6340 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 14:15:59 +00:00
da8c13c45b
added reference for HSE example
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6339 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 14:15:08 +00:00
cedf65b61f
erase line PARA_PREFIX = mpirun -np 2 in environment_variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6338 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 10:42:51 +00:00
d7e8884c8e
updated example WANNIER
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6337 c92efa57-630b-4861-b058-cf58834340f0
2010-02-01 16:07:44 +00:00
f113fbb39d
small update fpmd change to cp
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6306 c92efa57-630b-4861-b058-cf58834340f0
2010-01-21 10:36:07 +00:00
cbe390bdc2
More instances of nonstandard forms for "Quantum ESPRESSO"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6304 c92efa57-630b-4861-b058-cf58834340f0
2010-01-18 13:46:16 +00:00
fa85092686
add HSE run example for bulk silicon
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6290 c92efa57-630b-4861-b058-cf58834340f0
2010-01-14 13:36:17 +00:00
3f3e0852fc
obsolete option stm_wfc_match removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6267 c92efa57-630b-4861-b058-cf58834340f0
2010-01-07 14:21:08 +00:00
839221ccd9
Small update needed after last commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6222 c92efa57-630b-4861-b058-cf58834340f0
2009-11-25 17:12:46 +00:00
184b1b80d8
Few typos corrected. GS
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6205 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 09:21:52 +00:00
792916fc1a
Small addition.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6156 c92efa57-630b-4861-b058-cf58834340f0
2009-11-16 17:33:25 +00:00
b562d0880c
Added an example to illustrate how to split a phonon calculation
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over the q points and the irreducible representations.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6145 c92efa57-630b-4861-b058-cf58834340f0
2009-11-13 17:06:28 +00:00
e089d1624a
Added an example to test the recover feature of ph.x.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6133 c92efa57-630b-4861-b058-cf58834340f0
2009-11-10 16:25:52 +00:00
marsamos