467b613351
Iron PAW dataset that, for some misterious reason, was not working anymore tenatively fixed.
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LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6941 c92efa57-630b-4861-b058-cf58834340f0
2010-08-02 09:30:07 +00:00
402bb93f78
Documentation on PP generation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6895 c92efa57-630b-4861-b058-cf58834340f0
2010-07-09 16:23:22 +00:00
7caac40cd7
More documentation on PP generation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6877 c92efa57-630b-4861-b058-cf58834340f0
2010-07-01 10:22:19 +00:00
8526e302e1
Some more stuff about pseudopotential generation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6876 c92efa57-630b-4861-b058-cf58834340f0
2010-06-30 12:30:43 +00:00
74cc7fbaaf
Documentation update: PP generation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6875 c92efa57-630b-4861-b058-cf58834340f0
2010-06-29 15:06:58 +00:00
86c455be7d
Pseudopotential documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6872 c92efa57-630b-4861-b058-cf58834340f0
2010-06-28 17:19:21 +00:00
e3c7132528
updated reference in atomic AAREADME for LDA-1/2
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6868 c92efa57-630b-4861-b058-cf58834340f0
2010-06-28 11:42:05 +00:00
62720c7af5
Fixes for "make clean" (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6863 c92efa57-630b-4861-b058-cf58834340f0
2010-06-25 11:25:57 +00:00
dafa775df9
added example for LDA-1/2 in atomic-doc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6860 c92efa57-630b-4861-b058-cf58834340f0
2010-06-24 15:34:33 +00:00
676cd43906
Small changes.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6489 c92efa57-630b-4861-b058-cf58834340f0
2010-03-13 15:08:17 +00:00
1b729b18f6
Typo
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6368 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 14:53:42 +00:00
1b2ad3c4ab
Updated and fixed PAW library input, a few additions to the README file and
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to the plot_dlog script. Newly introduced checks about negative charge should
be always respected now.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6367 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 14:51:09 +00:00
2b01f92978
Minor updates to the documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6150 c92efa57-630b-4861-b058-cf58834340f0
2009-11-15 19:59:16 +00:00
e85f1fe11a
Added NLCC to N pseudopotential.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5483 c92efa57-630b-4861-b058-cf58834340f0
2009-03-25 15:26:05 +00:00
30d3668b65
A few more additions to pseudopotential input file library:
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norm-conserving Au and Cd (PZ and PBE), ultrasoft Sn (PBE)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5476 c92efa57-630b-4861-b058-cf58834340f0
2009-03-17 11:27:18 +00:00
a4e912670e
Added a small script to clean all the pseudopotentials in pseudo_library.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5460 c92efa57-630b-4861-b058-cf58834340f0
2009-03-05 17:29:43 +00:00
492cdd6f46
A hard oxygen PP added (to be used for short OH bonds). H PPs modified.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5354 c92efa57-630b-4861-b058-cf58834340f0
2009-01-21 16:59:24 +00:00
fe3e149df1
previous versione of the Fe pseudopotential was not working correctly
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in some random cases for some not very well undestood reason.
This works fine and is considerably softer. Thanks to Dario Alf�� who pointed
it out and helped fixing it.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5349 c92efa57-630b-4861-b058-cf58834340f0
2009-01-13 17:30:39 +00:00
b0c3d52138
Added input file for Mg - PP currently under testing (not sure it is good)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5337 c92efa57-630b-4861-b058-cf58834340f0
2008-12-22 14:35:55 +00:00
b622dcc6c0
Some of the files contained dos-style line terminations that can confuse
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qe compiled with xlf.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5238 c92efa57-630b-4861-b058-cf58834340f0
2008-10-24 09:46:28 +00:00
bd3d214bc5
bad grammar
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LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5168 c92efa57-630b-4861-b058-cf58834340f0
2008-09-03 19:20:02 +00:00
e92cc654b2
Added Pb pseudopotential.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5070 c92efa57-630b-4861-b058-cf58834340f0
2008-07-24 14:20:59 +00:00
0375acce30
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4929 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 12:58:11 +00:00
d2b1dbb0ab
Removing files:
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INPUT_LD1
This file has been superseded by corresponding Doc/INPUT_LD1.def file.
Execution of (cd Doc/; make) will create INPUT_LD1.html and INPUT_LD1.txt in atomic_doc/.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4898 c92efa57-630b-4861-b058-cf58834340f0
2008-05-08 19:10:41 +00:00
77d3d0fde8
Atomic examples updated. Paw example in pseudo-gen removed.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4870 c92efa57-630b-4861-b058-cf58834340f0
2008-05-07 11:37:11 +00:00
2bacde5a68
Old paw generation tests and examples removed.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4847 c92efa57-630b-4861-b058-cf58834340f0
2008-04-29 12:12:18 +00:00
8594de8f14
Added a few example for PAW pseudopotential generation; a few examples are ported
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from paw-gen-test (which I will remove later), and have been prepared bu ADC and
Guido Fratesi, some other are new.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4835 c92efa57-630b-4861-b058-cf58834340f0
2008-04-24 13:07:13 +00:00
651f6ec9c3
On popular request: added the possibility to save all-electron and pseudo
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wavefunctions in the UPF (only v2) file. Pseudopotential and documentation
changed accordingly.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4811 c92efa57-630b-4861-b058-cf58834340f0
2008-04-16 10:12:11 +00:00
7585196f9d
paw-gen-test references updated
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LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4810 c92efa57-630b-4861-b058-cf58834340f0
2008-04-16 10:09:48 +00:00
457ff904b5
Clean-up.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4725 c92efa57-630b-4861-b058-cf58834340f0
2008-02-26 10:57:26 +00:00
617aec1ad5
default which_augfun changed from AE to BESSEL for PAW, as using AE would produce
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unusable dataset (if not using lnc2paw). Documentation changed accordingly.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4622 c92efa57-630b-4861-b058-cf58834340f0
2008-01-14 08:46:26 +00:00
fbb6ad1f96
PAW Q pseudization could not work in the US-PP case. Substituted with a
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different pseudization in the US case (still experimental).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4543 c92efa57-630b-4861-b058-cf58834340f0
2007-12-20 15:36:19 +00:00
5876b08bb0
Cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4542 c92efa57-630b-4861-b058-cf58834340f0
2007-12-20 15:21:27 +00:00
b14987f6e7
Pseudo_library update.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4485 c92efa57-630b-4861-b058-cf58834340f0
2007-11-29 15:42:11 +00:00
b5370dda93
Atomic paw example updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4475 c92efa57-630b-4861-b058-cf58834340f0
2007-11-25 17:08:44 +00:00
915438d3b6
Small change. Old pseudopotentials generated by ld1 in UPF format can be tested
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again.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4462 c92efa57-630b-4861-b058-cf58834340f0
2007-11-21 14:41:30 +00:00
8070675992
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4440 c92efa57-630b-4861-b058-cf58834340f0
2007-11-16 17:54:38 +00:00
e97a34174c
The pseudization of the Q functions exported also to the US-PP.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4434 c92efa57-630b-4861-b058-cf58834340f0
2007-11-13 17:42:29 +00:00
00dd7f93ea
Update of pseudo-test example.
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Small changes to all-electron inputs (use the default mesh).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4425 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 16:24:57 +00:00
d849854c47
Update of pseudopotential generation examples.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4421 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 14:38:03 +00:00
68a09ca47f
Update of atomic all-electron examples.
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The changes are due to a more accurate value for the speed of light,
and different boundary conditions in the relativistic case.
Previous results can be obtained by setting cau_fact=137.04 and
xmin=-12.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4420 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 14:18:31 +00:00
76aafc384e
Added the possibility to perform calculations using the true Coulomb
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potential instead of a pseudopotential. May or may not work! only for pw.x
and only for people knowing what they are doing. It requires the generation
of a fake UPF pseudo containing a radial grid, atomic wavefunctions, little
else, using the modified version of ld1.x (option "write_coulomb=.true.").
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4374 c92efa57-630b-4861-b058-cf58834340f0
2007-10-29 13:47:45 +00:00
163557457a
Small changes.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4357 c92efa57-630b-4861-b058-cf58834340f0
2007-10-21 15:20:24 +00:00
dcf1c0a64d
Changed the boundary conditions for starting the solution in the
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fully relativistic case. Default for xmin set to -8.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4310 c92efa57-630b-4861-b058-cf58834340f0
2007-10-05 14:01:38 +00:00
708f256082
Added the possibility to write on file the small component of the wavefunction
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when rel=2.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4302 c92efa57-630b-4861-b058-cf58834340f0
2007-10-03 16:11:26 +00:00
7d2c261980
Added the functional of Vosko, Wilk and Nusair in the spin polarized case.
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(Contributed by G. Sclauzero)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4293 c92efa57-630b-4861-b058-cf58834340f0
2007-09-27 13:32:31 +00:00
6ab2a9dd4d
Introduced a new input variable rel_dist explained in INPUT_LD1.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4292 c92efa57-630b-4861-b058-cf58834340f0
2007-09-26 16:56:20 +00:00
0aa37a525e
Small change. The speed of light is written in output when rel>0.
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In the all-electron case the default for xmin is brought back to -7 for rel=0
and taken -10 for rel>0.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4247 c92efa57-630b-4861-b058-cf58834340f0
2007-09-16 16:14:00 +00:00
9cb00f7a50
These inputs use the previous xmin.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4245 c92efa57-630b-4861-b058-cf58834340f0
2007-09-14 16:01:19 +00:00
0ecd22ef5d
Introduced the constant c_au, speed of light in atomic units, and used
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it consistently in the atomic code.
Modified the default for xmin (-12.0) and dx (0.008) when iswitch=1,
otherwise the total energy is not fully converged. (experimental)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4243 c92efa57-630b-4861-b058-cf58834340f0
2007-09-14 15:40:52 +00:00
paulatto