scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
4,379 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

80 Commits

Author SHA1 Message Date
dalcorso b14987f6e7 Pseudo_library update. 
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
dalcorso b5370dda93 Atomic paw example updated. 
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
dalcorso 915438d3b6 Small change. Old pseudopotentials generated by ld1 in UPF format can be tested 
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
giannozz 8070675992 Documentation updated 
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
dalcorso e97a34174c The pseudization of the Q functions exported also to the US-PP. 
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
dalcorso 00dd7f93ea Update of pseudo-test example. 
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
dalcorso d849854c47 Update of pseudopotential generation examples. 
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
dalcorso 68a09ca47f Update of atomic all-electron examples. 
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
giannozz 76aafc384e Added the possibility to perform calculations using the true Coulomb 
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
dalcorso 163557457a Small changes. 
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
dalcorso dcf1c0a64d Changed the boundary conditions for starting the solution in the 
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
dalcorso 708f256082 Added the possibility to write on file the small component of the wavefunction 
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
dalcorso 7d2c261980 Added the functional of Vosko, Wilk and Nusair in the spin polarized case. 
(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
dalcorso 6ab2a9dd4d Introduced a new input variable rel_dist explained in INPUT_LD1. 
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
dalcorso 0aa37a525e Small change. The speed of light is written in output when rel>0. 
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
dalcorso 9cb00f7a50 These inputs use the previous xmin. 
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
dalcorso 0ecd22ef5d Introduced the constant c_au, speed of light in atomic units, and used 
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
dalcorso 7a3377305d A tentative to improve the paw pseudopotential generation and test. 
Main changes:
The PAW file contains three new arrays (els, jjs, rcutus). Please
update the reader in pw to use these pseudopotentials.
The starting charge and wavefunctions are calculated from the all
electron wavefunctions of the current configuration.
The n1 and n1~ charges are set to zero outside the sphere before
computing energies and potentials.
The n1 and n1~ charges are set to zero when n~ becomes lower than
10^-11 before descreening the effective potentials.
The energy terms are exported to the ld1 variables and printed.
Bug fix: The product of the wavefunctions and the projectors is done
until ikk not irc.
Added two examples of generation and test (Cu and Si).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4234 c92efa57-630b-4861-b058-cf58834340f0
 2007-09-11 16:00:56 +00:00
dalcorso 8459fd6a86 Added the possibility to pseudize the core charge with two bessel function. 
(Experimental)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4197 c92efa57-630b-4861-b058-cf58834340f0
 2007-09-03 06:40:21 +00:00
dalcorso 958e509fce Introduced two new variables in namelist test. lsdts(nc) is the lsd of 
each configuration. Allows to make simultaneously spin-polarized and
spin-unpolarized tests.
frozen_core. If true the code make frozen-core transferability tests.
In the all-electron calculation the core wavefunctions of the first configuration are kept fixed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4190 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-29 14:51:37 +00:00
dalcorso c8d5e50fd7 Added the calculation of the frozen-core energy. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4186 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-29 07:09:54 +00:00
dalcorso 414726156c In the atomic code, the conversion factor from Ry to eV can 
be given in input. It can be used to compare with old papers.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4163 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-20 12:23:54 +00:00
dalcorso 8e97fc3d85 Small changes to previous commit. Use the default mesh in the examples. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4146 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-17 08:18:59 +00:00
dalcorso ea89a7e993 Examples updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4145 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-16 16:25:08 +00:00
dalcorso eb7580e5f0 A tentative to improve the GGA instability close to the origin. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4144 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-16 16:09:50 +00:00
degironc 6da8252f73 a radial_grid_type is introduced in Modules and used in atomic-related part 
many changes but results are identical before and after.
sdg


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4127 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-12 00:08:53 +00:00
dalcorso 23378134fb Small problem. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4097 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-03 07:29:43 +00:00
dalcorso 97ce2f48ec Started a library of pseudopotential input files for the atomic code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4096 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-02 16:26:23 +00:00
dalcorso 94503c0dd7 Updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4085 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-30 08:52:34 +00:00
degironc dff2267076 update of the atomic tests. 
the only difference with the previous outputis is in the use of a
different conversion factor from a.u. to eV.
stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4052 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-21 21:54:18 +00:00
dalcorso 8bd1540eb9 Update of the atomic examples scripts. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3985 c92efa57-630b-4861-b058-cf58834340f0
 2007-06-26 15:14:21 +00:00
dalcorso b295cd827e Small changes. The phonon writes on output the functional used. 
INPUT_LD1 updated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3953 c92efa57-630b-4861-b058-cf58834340f0
 2007-06-01 16:24:49 +00:00
degironc 12461f1340 calculation of C6 vdW coefficent using the full dft response function added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3510 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-05 02:39:16 +00:00
dalcorso 9fd0e52af9 Small changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3283 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-26 11:42:50 +00:00
giannozz 8152ba7425 Minor documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3243 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-05 13:04:44 +00:00
giannozz 9862fe81d8 documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3130 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-18 16:10:12 +00:00
dalcorso 9a4e9abd6f make veryclean now cleans also the atomic examples. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3022 c92efa57-630b-4861-b058-cf58834340f0
 2006-04-18 12:12:48 +00:00
giannozz 474f169b0b Allow noninteger valence charge for half core-hole PP generation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2593 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-15 10:31:59 +00:00
degironc 049229c9dc misprint corrected in test.job 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2532 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-30 17:35:15 +00:00
degironc b97c9b3fd2 Calculation of the frequency dependent atomic polarizability and van der Waals 
C6 coefficients using Thomas-Fermi + vonWeizsaeker approximation for the
kinetic energy functional is implemented in atomic code.
A directory with some examples is added in atomic_doc
Contributed by Huy-Viet Nguyen (SISSA).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2510 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-24 16:11:56 +00:00
giannozz 0ef3031e35 Documentation updated, more exoplicit messages 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2389 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-28 15:30:10 +00:00
giannozz 58ab6ae3b3 All-electron examples updated. Examples for h and he yield lousy results: 
what about better examples?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2387 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-27 09:23:18 +00:00
giannozz 74928fdd23 Ecxamples for PP generation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2386 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-27 08:51:45 +00:00
giannozz 1e37df789f Also updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2385 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-27 08:23:01 +00:00
giannozz b8e18718d3 Examples for pseudopotential testing updated - please verify 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2384 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-27 08:14:14 +00:00
giannozz 8635d3c4a8 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2307 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-19 15:04:57 +00:00
giannozz c2fcacce82 Units were unspecified 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2302 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-18 16:03:44 +00:00
giannozz 192e25de00 Updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2215 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-24 10:06:49 +00:00
degironc 5eeb9dc16d Optimized Effective Potential implemented in the atomic code 
currently :
 - ONLY for all-electron calculations
 - ONLY for non-relativistic case
 - determination of the exchange potential in the tail region tends
   to be ill defined ... rmax not too large are tipically needed

 sdg


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2097 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-12 14:37:55 +00:00
giannozz 1a529cf2a2 Update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2005 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-08 13:53:45 +00:00