Installation section added to user guide. I am impressed by the number

of things that should have been updated but weren't (and I didn't even
lok carefully).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5534 c92efa57-630b-4861-b058-cf58834340f0
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giannozz 2009-04-28 15:13:27 +00:00
parent 6d87a4f0f9
commit 5cfc9a3e02
2 changed files with 940 additions and 63 deletions

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New in version 4.1:
Fixed in version 4.1:
* electron-phonon calculation on a uniform grid of q-points +
Delta Vscf and dynamical matrices read from file = bad results:
@ -280,36 +283,9 @@ Fixed in version 3.0:
* kpoints.f : case ibrav=5 bad
Fixed in version 3.1.1:
* Methfessel-Paxton broadening was hardcoded in the calculation of
the electron-phonon coefficients (ngauss1=1 in PH/elphon.f90).
There is no good reason to use this instead of simple gaussian
(ngauss1=0), which, moreover, guarantees positive definite results.
Fixed in version 3.1:
* various problems in stress calculation, both in PW and in CP
* in phonon dispersion calculation, the threshold for diagonalization
was not always what was expected to be. Minor numerical differences
could result.
* the new algorithm for electron-phonon calculation removes a serious
bug in the old algorithm, present in v.2.1 to 3 included: when
electron-phonon coefficients were calculated together with the
dynamical matrix, the symmetrization of coeffcients was incorrect.
Results from separate calculations were correct.
Fixed in version 3.0:
* latgen.f90 : case ibrav=13 bad
* kpoints.f : case ibrav=5 bad
Fixed in version 2.1.5:
* bad forces and stresses with LDA+U in spin-unpolarised case
* bad forces and stresses with LDA+U in spin-unpolarised case
* bad printout of Lowdin charges in projwfc

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