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72 Commits

Author SHA1 Message Date
giannozz 7a9d185b8c Updated printout routine and examples for ESM, by Minoru 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13781 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-26 13:55:14 +00:00
giannozz 946a1f8a0d Default ESM algorithm set to line minimization (mdiis still under development) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13755 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-21 15:02:15 +00:00
giannozz 1e2d541c27 Fixes and extensions to ESM, by Minoru. To be completed: compiles and works 
but there is a case that doesn't work.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13727 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-19 12:59:26 +00:00
paulatto 7be27df89c Monofield renamed everywhere to gatefield, according to comment to the QE paper 
Also, example reference regenerated (smearing type changed)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13720 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-16 19:55:30 +00:00
giannozz 07fa2341d6 Mempry report updated to take into account scratch memory used in addusedens 
as suggested by Pietro Bonfa'. Minor documentation updates.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13455 c92efa57-630b-4861-b058-cf58834340f0
 2017-04-04 16:08:30 +00:00
nvarini c2226da133 Update examples with smearing=mv 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13325 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-18 20:55:36 +00:00
nvarini c77a67f101 Updated examples with smearing=mv 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13324 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-18 20:43:24 +00:00
pietrodelugas c2f5fd3329 Updated refences for PW examples and smearing option changed from 
Methfessel-Paxton  to Marzari-Vanderbilt


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13287 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-07 12:35:50 +00:00
giannozz 5966c5354e Minor corrections: spelling, comment, redundant and unused input variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13262 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-20 18:36:57 +00:00
paulatto b6e0ce3d83 Added missing 
pseudo_dir    = '$PSEUDO_DIR',


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13123 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-26 13:23:07 +00:00
pietrodelugas 62c651770b updated references for PW examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13001 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-21 14:33:09 +00:00
paulatto 95263bdbe2 Third commit: example of monopole calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12768 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 09:03:47 +00:00
giannozz a36751754d A few missing reference files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11663 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-30 11:59:50 +00:00
giannozz cd0f8332d2 New version of ESM, courtesy of Minoru Otani 
1. rewritten the core part of the ESM to improve readability and efficiency 
   of the code (esm.f90).
2. introduce a new function (exp_erfc(x,y) = exp(x) * erfc(y)) to avoid 
   getting “NaN” in particular case.
4. two dimensional (xy plane) average charge density and electrostatic
   potentials are printed out to ‘prefix.esm1’ instead of stdout
3. make ESM calculation compatible with the NEB (neb.x).
4. introduce the constant bias potential (constant-mu) 
   (PRL 109, 266101 (2012)) feature to both pw.x and neb.x.
5. write ESM information in the XML file (One can use post-processing program
   such as pp.x).
6. including various example calculations. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11662 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-30 11:48:07 +00:00
giannozz cc447654d6 A few updates to documentation for hybrids 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11513 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-04 20:58:52 +00:00
giannozz 7cffb43494 Minor documentation updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11297 c92efa57-630b-4861-b058-cf58834340f0
 2014-12-16 09:16:56 +00:00
giannozz 40c3af6962 Added references for spin-prbit calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11295 c92efa57-630b-4861-b058-cf58834340f0
 2014-12-12 16:40:26 +00:00
sclauzer 5d2a173ef6 Small details: 
- missing empty line in clocks printout
- all examples have README file, not just two
GS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11285 c92efa57-630b-4861-b058-cf58834340f0
 2014-12-02 13:37:48 +00:00
giannozz 58e9dd6822 Misspell: 'vcut_spherical',not 'vcut_spheric' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11149 c92efa57-630b-4861-b058-cf58834340f0
 2014-09-05 07:20:40 +00:00
thonhauser 6716690833 In light of all the recent vdW-DF variants I removed note about revPRB in the README file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11108 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-30 18:19:11 +00:00
giannozz 27f52fd1c8 There are too many interface functions computing exchange and correlation. 
Functions exc_t, vxc_t moved out of module funct to the only package where 
they are used (atomic). They should be replaced by xc, xc_spin sooner or
later. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11084 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-14 20:14:34 +00:00
brandoncwood c7708f8aed Fixed minor bug in ESM implementation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11015 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-30 04:59:36 +00:00
giannozz 58dd69f101 xml input should now work for DFT+U+SO case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10956 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-09 20:42:02 +00:00
giannozz 456bf0f8cf Added by mistake 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10936 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-07 13:18:40 +00:00
giannozz f567b725fb Added example for DFT+U+S.O., courtesy of Pietro Bonfa' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10935 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-07 13:17:53 +00:00
giannozz fd6829a015 Misleading error message: missing file was described as problem with header 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10906 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-26 03:38:59 +00:00
giannozz 95357e1316 MInor updates to EXXX documentation - plase check 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10903 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-26 01:07:12 +00:00
giannozz 1f814962b3 Misplaced reference file in DFT+U examples removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10832 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-01 14:12:40 +00:00
giannozz 42cc27be25 Removal of TMP_DIR updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10711 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-31 22:14:52 +00:00
giannozz 3f2f6d81db Better scratch file removal 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10705 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-28 22:07:03 +00:00
giannozz a27c53d070 Better cleaning of temp.dir. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10704 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-28 21:56:01 +00:00
giannozz db78b5799b More careful removal of scratch files in examples: only files starting with 
"pwscf" or "cp" are removed when the scratch directory is cleaned. May still
need some tweaking in some cases, though, because not all files start with
the value of "prefix" variable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10437 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-16 14:39:10 +00:00
ferretti 216b4709fd calculation of the stress tensor added the PBE0 silicon examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10271 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-24 10:03:15 +00:00
sjoshua 09ad4e39df adding README.gaupbe in PW/examples/EXX_example/ and calculated output files of gaupbe in PW/examples/EXX_example/reference 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10229 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-07 14:23:30 +00:00
sjoshua 9d7e462e0e new hybrid functional gau-pbe is added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10228 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-07 11:55:59 +00:00
paulatto 7f85cdbf8c description of old example05 (now in PP) removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9944 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-06 09:44:29 +00:00
marsamos 2d3829a128 add mini-doc for exxdiv_treatment='ecut_vcut' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9631 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-21 11:12:53 +00:00
dalcorso c51de951c8 example05 updated to the new default of startingwfc. Added also a check in 
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
dalcorso 8e8179d582 Small bug fix in the cluster_example script: the PP was not downloaded. 
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
dalcorso ec3ff34e54 Added two scripts to run all PW and PP example. One example updated to the 
new directory structure.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9345 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-20 15:21:22 +00:00
dalcorso 94c66a53e2 The cleaning system of the atomic code was no more compatible with the 
new directory structure. Small changes to the clean examples scripts.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9340 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-19 16:18:50 +00:00
dalcorso 06869624fc Added a script to clean all PW examples. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9336 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-19 14:55:30 +00:00
anonymous c4b8d54c4a Obsolete reference to nonexistent variables removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9328 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-18 05:48:25 +00:00
brandoncwood beed724895 Fixed minor bugs with parallel ESM and ESM_printout subroutine 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9006 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-16 16:02:03 +00:00
giannozz ff6d238f00 Address for network download of pseudopotentials updated and moved to 
environment_variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8999 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-14 13:10:13 +00:00
giannozz 00c8ba441a Misspells 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8949 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-04 13:44:42 +00:00
giannozz 7b65a686ca vwd=>vdw 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8846 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-02 16:43:54 +00:00
giannozz 7fbef6d097 Misspelling "vdw" doesn't look like a great idea 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8844 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-02 16:42:07 +00:00
dalcorso 1eb9fb45c0 Removed duplicate files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8815 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-23 17:15:39 +00:00
giannozz 57cc1f013f More user guide and examples updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8633 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-13 20:28:38 +00:00