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