mirror of https://gitlab.com/QEF/q-e.git
A few minor fixes to documentation
This commit is contained in:
Paolo Giannozzi
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ebebc94698
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2d909a8692
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@ -1,5 +1,5 @@
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\documentclass[12pt,a4paper]{article}
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\def\version{6.3}
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\def\version{6.4}
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\def\qe{{\sc Quantum ESPRESSO}}
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\usepackage{html}
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@ -124,16 +124,18 @@ Symlinks to executable programs will be placed in the \texttt{bin/} subdirectory
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As a final check that compilation was successful,
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you may want to run some or all of the tests
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and examples. Please see the general User's Guide for their setup. Automated tests for \cpx\ are in directory
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\texttt{tests/} and can be run via the
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script \texttt{check\_cp.x.j}
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and examples.
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Automated tests for \cpx\ are in directory
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\texttt{test-suite/} and can be run via the
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\texttt{Makefile} found there.
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Please see the general User's Guide for their setup.
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You may take the tests and examples distributed
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with \CP\ as templates for writing your own input
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files. Input files for tests are contained
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in \texttt{tests/} subdirectory with file type
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\texttt{*.in1}, \texttt{*.in2}, ... . Input file for examples
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are produced if you run the examples in the
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files. Input files for tests are contained in
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subdirectories \texttt{test-suite/cp\_*} with file type
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\texttt{*.in1}, \texttt{*.in2}, ... . Input files for examples
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are produced, if you run the examples, in the
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\texttt{results/} subdirectories, with names ending
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with \texttt{.in}.
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@ -1,13 +1,10 @@
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New in version 6.4:
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* Experimental and specific for gamma_only case: specifing nscdm the SCDM localization is performed
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only for iterations multiples of nscdm, in the intermediate iterations the localized orbitals are
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derived with parallel transport from the last SCDM localization.
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* Added experimental version of SCDM localization with many K_POINTS. The calculation using SCDM
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is set as in the gamma-only case just specifing localization_thr to any value greater than 0 in
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the system namelist.
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* It is now possible to limit the number of xml step elements printed out for relaxation or
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molecular dynamics simulation setting the envinroment variable MAX_XML_STEPS, useful in case
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of very long trajectories to avoid issues due to too large file size.
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* Experimental version of SCDM localization with k-points, activated like for
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k=0 by specifying in &system namelist a value > 0 for "localization_thr".
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* It is now possible to limit the number of xml step elements printed out
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for relaxation or molecular dynamics simulation, by setting the environment
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variable MAX_XML_STEPS. Useful in case of very long trajectories to avoid
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issues due to too large file size.
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* EPW works with ultrasoft pseudopotentials (F. Giustino, S. Poncé, R. Margine)
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* New code hp.x to compute Hubbard parameters using density-functional
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perturbation theory (experimental stage) (I. Timrov, N. Marzari, and M. Cococcioni,
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@ -19,7 +16,7 @@ New in version 6.4:
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and M. Cococcioni, in preparation)
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* XDM now works also for USPP and norm-conserving PP
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Problems fixed in development version (+ = in qe-6.3-backports as well) :
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Problems fixed in version 6.4 (+ = in qe-6.3-backports as well) :
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+ index not correctly initialized in LSDA phonon with core corrections
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+ GTH pseudopotentials in analytical form wrongly computed in some cases
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+ projwfc.x not working with new xml format in noncolinear/spinorbit case
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@ -40,7 +37,7 @@ Problems fixed in development version (+ = in qe-6.3-backports as well) :
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pseudopotentials was not working.
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+ bad format in upf%comment when writing the PP_INFO section of UPF v2 PPs
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Incompatible changes in development version:
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Incompatible changes in version 6.4 version:
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* Charge density in the LSDA case is stored as (up+down, up-down) and no longer
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as (up,down). Output data format is unchanged to (up+down, up-down)
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* Non-symmorphic operations are always allowed and the FFT grid is made
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@ -56,7 +53,7 @@ Incompatible changes in development version:
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variables of turbo_lanczos.x and turbo_davidson.x. Instead, they are read
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from the XML file produced by pw.x. The variable real_space_debug was removed.
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Known problems in development version:
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Known problems in version 6.4:
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* Frequent "dexx is negative" errors with hybrid functionals
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New in 6.3 version:
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@ -1,5 +1,5 @@
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\documentclass[12pt,a4paper]{article}
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\def\version{6.3}
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\def\version{6.4}
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\def\qe{{\sc Quantum ESPRESSO}}
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\usepackage{html}
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@ -1,5 +1,5 @@
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\documentclass[12pt,a4paper]{article}
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\def\version{6.3}
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\def\version{6.4}
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\def\qe{{\sc Quantum ESPRESSO}}
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\usepackage{html}
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@ -10,7 +10,7 @@
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8. verify that install/configure is updated and aligned with install/configure.ac
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9. update version number in Modules/version.f90
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10. set a git branch "qe-x.y[.z]" for version x.y[.z]
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11. align github to gitlab
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11. align master to develop, github to gitlab
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12. make packages on gitlab and github
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13. if there are changes to che schema, copy the new schema to
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quantumespresso@qe.safevps.it:/storage/vhosts/quantum-espresso.org/ns/qes
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