dc4310ea33
minor changes to some scripts
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1793 c92efa57-630b-4861-b058-cf58834340f0
2005-04-13 10:14:31 +00:00
002bb2ae2b
Input variables for imposing constraints on local and global magnetic
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moments have been changes
i_cons, mcons have been removed from input (still there in the code)
added variables:
constrained_magnetization='none','atomic','atomic direction','total'
fixed_magnetization(3) (value of the total magnetization to be fixed)
B_field are introduced (if non zero is the value of the added magnetic field)
for 'atomic' or 'atomic direction' constraint the input magnetization
as defined by starting_magnetization, angle1, angle2 or the cosine of angle1
is used to define the constraint.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1747 c92efa57-630b-4861-b058-cf58834340f0
2005-03-23 17:20:26 +00:00
70ffb4c704
example fe.pen.out didn't work after the introduction of symmetries
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in non-collinear case.
Adriano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1704 c92efa57-630b-4861-b058-cf58834340f0
2005-03-14 11:07:43 +00:00
e3510cf3dc
NEB and Fourier String dynamics: the quasi-Newton Broyden's second method has
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been fully implemented: it is ~2 times faster than the quick-min optimisation scheme.
It does not make use of the input step ds (the step is automatically upgraded as in the
BFGS method). Still to be tested on difficoult cases (I ask some help from those
who have encountered convergence problems with the previous versions of NEB). C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1668 c92efa57-630b-4861-b058-cf58834340f0
2005-02-25 14:51:41 +00:00
2947b23657
exact configuration of test machine removed: it changes all the time
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1666 c92efa57-630b-4861-b058-cf58834340f0
2005-02-24 18:19:31 +00:00
b3cf6f11a3
Explanations on how to run examples 21 and 26 added (Gerardo please
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verify if my explanations make sense!)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1663 c92efa57-630b-4861-b058-cf58834340f0
2005-02-24 17:51:00 +00:00
67a4368b74
Added and modified some PWCOND examples (A.Smogunov)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1660 c92efa57-630b-4861-b058-cf58834340f0
2005-02-24 11:42:11 +00:00
bcf8594826
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1659 c92efa57-630b-4861-b058-cf58834340f0
2005-02-24 11:36:45 +00:00
dc8a635b61
Changed the output file for PWCOND example with spin-orbit (A. Smogunov)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1593 c92efa57-630b-4861-b058-cf58834340f0
2005-01-28 17:59:00 +00:00
daff6b005d
Modified the PWCOND example with spin-orbit coupling (A. Smogunov)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1592 c92efa57-630b-4861-b058-cf58834340f0
2005-01-28 17:38:08 +00:00
2657e58529
Modified examples for PWCOND (A. Smogunov)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1591 c92efa57-630b-4861-b058-cf58834340f0
2005-01-28 17:19:17 +00:00
514c80892b
potential_extrapolation => {wfc,pot}_extrapolation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1571 c92efa57-630b-4861-b058-cf58834340f0
2005-01-19 14:33:32 +00:00
916651d9fd
Fixed a small error in the README (highlighted by G.Fratesi). C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1552 c92efa57-630b-4861-b058-cf58834340f0
2005-01-10 18:17:12 +00:00
7b022ce276
Order in wavefunctions extrapolation made independent from the order in potential extrapolation.
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The input keyword "potential_extrapolation" has been substituted by two separate keywords "pot_extrapolation" and "wfc_extrapolation".
Default values are still 'atomic' for the former and 'none' for the latter. Documentation updated.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1551 c92efa57-630b-4861-b058-cf58834340f0
2005-01-10 06:56:14 +00:00
261e38d433
Merging of PW and PWNC. Update of the documentation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1541 c92efa57-630b-4861-b058-cf58834340f0
2005-01-05 17:22:29 +00:00
a6ad18850a
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
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in particular (modenum.ne.0) stands for iswitch = -4 now: is it OK?
unused show_memory routine also removed
documentation updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1503 c92efa57-630b-4861-b058-cf58834340f0
2004-12-10 15:20:46 +00:00
ea834b435e
Added new example (contributed by Yosuke Kanai) on using cp.x with the
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string method (SMD) to find minimum energy path (MEP). [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1492 c92efa57-630b-4861-b058-cf58834340f0
2004-12-01 15:14:45 +00:00
4aee60f71e
Updating of the documentation files.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1442 c92efa57-630b-4861-b058-cf58834340f0
2004-11-15 11:02:35 +00:00
23528af0c9
added "Run examples" section to manual (plus some cleanup)
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synchronized examples/README with manual [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1419 c92efa57-630b-4861-b058-cf58834340f0
2004-11-03 18:08:00 +00:00
058a3b362f
Added an example to calculate the complex band structure
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of Pt with spin-orbit.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1408 c92efa57-630b-4861-b058-cf58834340f0
2004-11-01 09:39:54 +00:00
425894c08e
An example for LDA+U is added (SdG)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1405 c92efa57-630b-4861-b058-cf58834340f0
2004-10-31 17:20:41 +00:00
a5d1539a70
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1404 c92efa57-630b-4861-b058-cf58834340f0
2004-10-27 14:38:39 +00:00
d0857fdf06
added script that prints simple timing statistics on examples
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[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1402 c92efa57-630b-4861-b058-cf58834340f0
2004-10-26 16:25:35 +00:00
af5ebacc70
More small format changes [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1392 c92efa57-630b-4861-b058-cf58834340f0
2004-10-19 14:53:03 +00:00
09f1a6b009
more small format changes [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1391 c92efa57-630b-4861-b058-cf58834340f0
2004-10-19 14:47:55 +00:00
0e4b8feb0d
added a couple of cases [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1390 c92efa57-630b-4861-b058-cf58834340f0
2004-10-19 13:26:46 +00:00
fe4c2e85a8
oops... [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1389 c92efa57-630b-4861-b058-cf58834340f0
2004-10-19 13:11:37 +00:00
e22dfb07e0
minor format changes [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1388 c92efa57-630b-4861-b058-cf58834340f0
2004-10-19 13:05:14 +00:00
60f6c7f89a
DIIS example disabled (not working)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1327 c92efa57-630b-4861-b058-cf58834340f0
2004-09-21 07:27:22 +00:00
c19e603b40
example updated. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1307 c92efa57-630b-4861-b058-cf58834340f0
2004-09-17 06:35:57 +00:00
a4b9f3b7e3
examples updated. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1305 c92efa57-630b-4861-b058-cf58834340f0
2004-09-17 06:04:44 +00:00
508cf54cf0
Examples updated (again)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1298 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 16:13:53 +00:00
228e4894d3
minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1292 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 15:07:43 +00:00
5aa4a480dd
- examples updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1285 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 07:58:36 +00:00
32502c31bd
Annoying print removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1278 c92efa57-630b-4861-b058-cf58834340f0
2004-09-14 12:29:58 +00:00
a616b8289c
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1275 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 17:20:22 +00:00
9e7148bb03
- output updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1273 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 16:02:42 +00:00
8490f4c372
output updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1272 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 15:50:11 +00:00
52621d136a
Example 14 (3rd-order) updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1270 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 15:09:50 +00:00
1f51d2f1c1
Minor output format change (examples updated)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1265 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 12:51:01 +00:00
89d2f24ffc
par2.x => fpmd.x
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1246 c92efa57-630b-4861-b058-cf58834340f0
2004-09-07 08:46:58 +00:00
79da8eb1de
oops..
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1242 c92efa57-630b-4861-b058-cf58834340f0
2004-09-06 14:28:41 +00:00
afa2945e40
Removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1241 c92efa57-630b-4861-b058-cf58834340f0
2004-09-06 10:20:06 +00:00
b56ca450c4
Added test on dynmat,x
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1240 c92efa57-630b-4861-b058-cf58834340f0
2004-09-06 09:42:17 +00:00
55781cbac9
removed instruction to "make links" [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1226 c92efa57-630b-4861-b058-cf58834340f0
2004-09-03 12:54:45 +00:00
a50d8c6db2
Example updated. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1210 c92efa57-630b-4861-b058-cf58834340f0
2004-09-02 13:20:40 +00:00
4f42fdc639
updated reference files for example22. S.F.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1208 c92efa57-630b-4861-b058-cf58834340f0
2004-09-02 12:44:37 +00:00
5f88e7d932
updated reference files for example13. S.F.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1207 c92efa57-630b-4861-b058-cf58834340f0
2004-09-02 12:44:01 +00:00
1cea33adba
updated reference files for example12 S.F.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1206 c92efa57-630b-4861-b058-cf58834340f0
2004-09-02 12:42:38 +00:00
ad111eb3bf
small fix [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1199 c92efa57-630b-4861-b058-cf58834340f0
2004-09-01 14:18:04 +00:00
giannozz