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Misc doc updates
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1790 c92efa57-630b-4861-b058-cf58834340f0
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Doc/BUGS
34
Doc/BUGS
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@ -1,3 +1,13 @@
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Fixed in version 2.1.3:
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* case ibrav=0 in CPV was not properly working
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* forces in CP with core corrections were wrong
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(reported by Giacomo Saielli)
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* damped variable-cell dynamics in PWscf was not working properly
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* lambda.x could yield NaN's on negative frequencies
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* option "write_save" was not working in parallel
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@ -26,9 +36,11 @@
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the dynamical matrix. Eigenvectors were therefore wrong, while
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eigenvalues were fine. (thanks to Nicolas Mounet)
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* The phonon code was yielding incorrect results when 4-dimensional
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irreps were present (i.e. A point in graphite) and ultrasoft PP used.
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(reported by Nicolas Mounet)
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Fixed in version 2.1.2:
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* The phonon code was yielding incorrect results when 4-dimensional
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irreps were present (i.e. A point in graphite) and ultrasoft PP used
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(reported by Nicolas Mounet)
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* in some cases ld1 was writing a bad UPF file
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@ -43,7 +55,9 @@
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* bug in readfile_config when restarting without a "*.save" file
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* LDA+U forces not working for unpolarized (nspin=1) calculations
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* crash in pw2casino due to bad call to v_of_rho
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Fixed in version 2.1.1:
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* memory leak in Raman code
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@ -51,17 +65,15 @@
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* dangerous calls to read_restart_tetra and write_restart_tetra
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when restarting with no allocated tetrahedra
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* vc-relax was not working
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* vc-relax was not working
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* projwfc failed with lda+U
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* projwfc failed with lda+U
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* incorrect automatic generation of k-points in the non colinear case:
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inversion symmetry is not always present because of the presence of
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inversion symmetry is not always present because of the presence of
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a magnetic field in the Hamiltonian
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* init_paw_1 fails for atom without non-local part
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* electron-phonon calculation was not working if called directly
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after a phonon calculation
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@ -69,7 +81,7 @@
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* cell minimization with steepest descent was not working (CP/FPMD)
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* various Alpha and SUN compilation problems
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* various Alpha, IBM, SGI, SUN, PGI compilation problems
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Fixed in version 2.1:
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@ -2509,6 +2509,14 @@ Possible reasons:
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issues''.
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\end{itemize}
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\paragraph{\texttt{pw.x} crashes in parallel execution with an obscure
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message related to MPI errors.}
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See info from Axel Kohlmeyer:\\
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\htmladdnormallink{\texttt{http://www.democritos.it/pipermail/pw\_forum/2005-April/002338.html}}%
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{http://www.democritos.it/pipermail/pw_forum/2005-Apr
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il/002338.htm}.
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\paragraph{\texttt{pw.x} works for simple systems, but not for large
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systems or whenever more RAM is needed.}
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@ -2536,9 +2544,13 @@ Possible solutions:
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IBM only (32-bit machines): if you need more than 256 MB you must
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specify it at link time (option \texttt{-bmaxdata}).
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\item
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buggy compiler.
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Some versions of Portland compiler on Linux PC's or clusters have
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this problem.
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buggy or weird-behaving compiler.
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Some versions of the Portland and Intel compilers on Linux PC's
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or clusters have this problem. For Intel ifort 8.1, the problem
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seems to be due to the allocation of large automatic arrays
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that exceeds the available stack. Increasing the stack size
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(with commands \texttt{limits} or \texttt{ulimit}) may solve the
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problem.
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\end{itemize}
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\paragraph{\texttt{pw.x} runs but nothing happens.}
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@ -2803,7 +2815,7 @@ basis set. This loss of precision (more serious for
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gradient-corrected functionals) translates into a slight but
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detectable loss of translational invariance (the energy changes if all
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atoms are displaced by the same quantity, not commensurate with the
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FFT grid). This puts a limit to the accuracy of forces. The
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FFT grid). This sets a limit to the accuracy of forces. The
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situation improves somewhat by increasing the \texttt{ecutrho} cutoff.
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\paragraph{\texttt{ph.x} stops with ``error reading file''.}
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