5dbabb09f1
Small update of the documentation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7531 c92efa57-630b-4861-b058-cf58834340f0
2011-02-28 14:07:59 +00:00
fef3d4c7b4
Cleanup. The nrapp option removed. It is substituted by start_irr and last_irr.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7530 c92efa57-630b-4861-b058-cf58834340f0
2011-02-28 13:49:22 +00:00
e3e46660ad
Added documentation for el-ph + GRID on q-vectors.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7170 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 09:23:29 +00:00
2c5fb306fb
Introduced a new input variable to disable the mode symmetry analysis in
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the phonon.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7007 c92efa57-630b-4861-b058-cf58834340f0
2010-08-22 22:17:27 +00:00
be93b00e9d
Introduced a new input variable in the phonon: ldiag. If .true. forces
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the diagonalization of the calculated partial dynamical matrix.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6945 c92efa57-630b-4861-b058-cf58834340f0
2010-08-02 13:31:10 +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
ca9a82d8ea
Small update to the documentation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6886 c92efa57-630b-4861-b058-cf58834340f0
2010-07-06 12:41:35 +00:00
d3e69e7b27
Minor update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6829 c92efa57-630b-4861-b058-cf58834340f0
2010-06-11 11:07:53 +00:00
8a2f7a3ebb
nat_todo option now should diagonalize the dynamical matrix
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6826 c92efa57-630b-4861-b058-cf58834340f0
2010-06-11 09:20:06 +00:00
4c5638e2e6
Small documentation update.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6809 c92efa57-630b-4861-b058-cf58834340f0
2010-05-30 18:40:42 +00:00
0613698844
Forgot to update input documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6773 c92efa57-630b-4861-b058-cf58834340f0
2010-05-17 11:24:35 +00:00
fdcdbc55c8
several stylistic additions and corrections
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6721 c92efa57-630b-4861-b058-cf58834340f0
2010-05-04 15:44:59 +00:00
931ec92fcb
Image parallelization of the phonon code. Some ideas on how to split
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the q points and the irreducible representations into different images on
a parallel machine. (Very experimental version).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6221 c92efa57-630b-4861-b058-cf58834340f0
2009-11-25 16:38:16 +00:00
4fbb7a66c4
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6053 c92efa57-630b-4861-b058-cf58834340f0
2009-10-20 10:55:46 +00:00
317b9ce14f
The explanation of the ph.x grid splitting updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5780 c92efa57-630b-4861-b058-cf58834340f0
2009-07-30 16:11:14 +00:00
08b9e7d216
I don't think pp.x can produce 1d plots for Xcrysedn
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5770 c92efa57-630b-4861-b058-cf58834340f0
2009-07-29 14:27:11 +00:00
7348edbe8c
Added description of input variable nogg
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5766 c92efa57-630b-4861-b058-cf58834340f0
2009-07-29 12:36:28 +00:00
39a065f51d
Several improvements, problems/bug fixes needed for the grid.
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(Thanks to R. Di Meo for pointing out some of the problems).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5236 c92efa57-630b-4861-b058-cf58834340f0
2008-10-23 14:47:04 +00:00
a8c7b33e60
Units of q vectors explicitly specified
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5221 c92efa57-630b-4861-b058-cf58834340f0
2008-10-10 09:52:00 +00:00
f5f45dfb58
documentation enhancements:
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- text at the end of document turned into "additional info" section
- grouping the variables { nrapp, start_irr, last_irr, nat_todo, modenum}
and { start_q, last_q }
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5107 c92efa57-630b-4861-b058-cf58834340f0
2008-08-01 19:30:43 +00:00
d3b31c3cc3
A tentative to improve the phonon recover.
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Introduced four new input variables:
start_q, last_q Makes the phonon calculation for a subset of the q points.
From start_q to last_q.
start_irr, last_irr Makes the phonon calculation for a subset of the
irreducible representations.
Removed the input variable maxirr.
Starting k points now written in the punch file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5066 c92efa57-630b-4861-b058-cf58834340f0
2008-07-23 08:46:48 +00:00
435e520487
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5049 c92efa57-630b-4861-b058-cf58834340f0
2008-07-08 12:30:51 +00:00
fac9d6fb39
a bit more reasonable tr2_ph threshold . Used to be 1.d-10 now it is 1.d-12
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4970 c92efa57-630b-4861-b058-cf58834340f0
2008-06-10 14:20:29 +00:00
d861933561
Cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4939 c92efa57-630b-4861-b058-cf58834340f0
2008-05-16 16:36:58 +00:00
bf4d5b5d5c
moving *.def and input_xx.xsf from Doc/ to a dedicated doc-def/ directory
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4909 c92efa57-630b-4861-b058-cf58834340f0
2008-05-13 13:29:38 +00:00
dalcorso