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103 Commits

Author SHA1 Message Date
giannozz a869becb55 More variable harmonization: ig1,ig2,ig3 => mill 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7278 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-05 13:07:09 +00:00
dalcorso 712736cefc Added a comment on how to make Hartree calculations with ld1.x. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7228 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-18 17:18:41 +00:00
dalcorso 0837b89e25 Added to ld1.x the possibility to write the all-electron charge in a file after 
an all-electron run.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7224 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-17 16:32:38 +00:00
giannozz 009da6f893 Check on tetrahedra made less stringent: scf allowed, not forces 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7179 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-28 19:07:14 +00:00
dalcorso e3e46660ad Added documentation for el-ph + GRID on q-vectors. 
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
giannozz 1e7b1a2d6a Documentation for CP updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7121 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-07 15:03:34 +00:00
giannozz 8da22d6715 Added check on constraints. If I understand correctly, constraints with 
card CONSTRAINTS work only for fixed-cell damped dynamics or verlet (if
I don't please modify accordingly). Documentation clarified.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7099 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-25 14:07:21 +00:00
giannozz 97850d22e4 Fixed (?) units for electrc field 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7081 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-10 11:54:15 +00:00
dalcorso 2c5fb306fb Introduced a new input variable to disable the mode symmetry analysis in 
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
dalcorso 21b59d0f62 Introduced a new input variable: no_t_rev. 
If .true. the symmetry operations that require time reversal are not used.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6992 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-19 09:33:14 +00:00
dalcorso be93b00e9d Introduced a new input variable in the phonon: ldiag. If .true. forces 
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
dalcorso 7ac01a737a Missing parenthesis. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6939 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-02 08:40:48 +00:00
nn245 0ac46cacb8 New choice ION_TEMPERATURE='initial': set temperature once and leave uncontrolled furtheron (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6910 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-15 14:39:15 +00:00
dalcorso feaaf8fe39 Filenames changed to .xml in ph.x. 
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
dalcorso ca9a82d8ea Small update to the documentation. 
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
marsamos 097cbdc7ce updated LD1 doc for LDA-1/2 correction 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6861 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-24 15:45:55 +00:00
giannozz 4c450be68c Documentation for projwfc updated (should have been done yesterday) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6843 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-15 13:23:47 +00:00
giannozz f1334ea9de Variables in input_parameters should not be used during the calculation, 
but copied to internal variables. Documentation of "cell_dofree" aligned
with what it actually does. Tests and examples are missing.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6833 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-12 17:04:48 +00:00
giannozz d3e69e7b27 Minor update 
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
giannozz 8a2f7a3ebb nat_todo option now should diagonalize the dynamical matrix 
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
dalcorso 4c5638e2e6 Small documentation update. 
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
giannozz c98ab77ef1 Added calculation of DOS integrated over a volume (Guido Fratesi). 
The example has not yet been added (not sure where to add it)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6801 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-28 08:58:54 +00:00
giannozz 0613698844 Forgot to update input documentation 
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
kokalj bd030fae60 cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6722 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-04 15:58:27 +00:00
kokalj fdcdbc55c8 several stylistic additions and corrections 
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
giannozz 31bcc42b6d More minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6677 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-28 18:52:49 +00:00
fzipoli 9e4b43e717 Update manual doc-def/INPUT_CP.def adding assume_isolated 
entry in &SYSTEM, for Makov-Payne correction, as
implemented in pw.x
by Federico Zipoli


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6615 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-09 21:14:03 +00:00
paulatto 99223efe34 Added a bit of documentation about the possibility to express atomic position 
with algebrical expression. It would be nice to frame it somwhow, but
I cannot understand the Tcl script that generates the documentation: this is
the best I could do.
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6544 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-24 12:22:37 +00:00
giannozz bd5f159d53 removed only occurrence of __ALPHA, added check on usage of tetrahedra 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6531 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-23 09:57:12 +00:00
degironc 3d19c7ea44 added declaration of the new 'broyden2' option in opt_scheme for neb. 
stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6522 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-19 16:02:12 +00:00
giannozz 9333e1df30 diagonalization options: cg-serial, david-serial, david-para, david-distpara 
removed. Only cg and david left. The number of processors used in parallel
subspace diagonalization should be passed via the -ndiag command-line option
only. Documentation updated accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6503 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-17 07:38:25 +00:00
giannozz 62d82db0b8 Minor input documentation updated: a,b,c,cosab,cosac,cosbc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6459 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-02 11:27:11 +00:00
dalcorso 361240fba8 Introduced a new input parameter in the atomic code: rpwe the radius 
at which the partial wave expansion is calculated. Default: rpwe=rlderiv.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6448 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-23 17:54:28 +00:00
marsamos 3ed6eea273 corrected Rydberg to Hartree 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6423 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-16 17:38:25 +00:00
marsamos 6727d37a78 Doc of CP ported to the same format as PW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6421 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-16 17:31:08 +00:00
giannozz 1010b95112 Units for electric fields, dipoles, quadrupoles, explicitly written 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6417 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-16 13:25:45 +00:00
giannozz 50196e4d1b Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6392 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-11 16:45:45 +00:00
dalcorso 4dedeaf51f Added the possibility to plot the exchange and correlation magnetic field. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6328 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-29 14:24:20 +00:00
giannozz 5e9087287d startingwfc='atomic+random' made the default instead of 'atomic', which 
seems to cause trouble quite often


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6317 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-26 11:48:13 +00:00
giannozz 19e63abae0 Minor updates to the documentation (now only in a single place) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6281 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-09 08:56:29 +00:00
dalcorso 50fbbf1c9f Documentation updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6273 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-08 10:06:30 +00:00
giannozz cb6ca1b3ec Spelling errors 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6262 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-23 13:26:35 +00:00
giannozz a3890995d1 Added some documentation for plot_num=17 (all-electron valence charge density) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6245 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-12 14:30:55 +00:00
giannozz c0356e87a8 All remains of obsolete stm_wfc_matching option removed, documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6242 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-12 09:50:13 +00:00
dalcorso 931ec92fcb Image parallelization of the phonon code. Some ideas on how to split 
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
giannozz b927cff3cd More explicit description of tot_charge, after remarks by OBM 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6215 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-24 11:19:25 +00:00
giannozz abb9182ba8 Variable 'multiplicity' removed from input 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6214 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-24 09:10:27 +00:00
giannozz 6fbb4d0d16 Documentation updated: release_notes (PLEASE KEEP TRACK OF IMPORTANT STUFF), 
INPUT_LD1 (added short and likely wrong description of GIPAW generation,
based on available information, or lack of it)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6196 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-22 22:00:07 +00:00
giannozz 77dfec4840 A few updates: disk_io='none', extrapolation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6113 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-06 20:43:16 +00:00
giannozz f9ec01b85a Previous "improvement" of the documentation wasn't correct 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6059 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-20 15:14:54 +00:00