diff --git a/Doc/BUGS b/Doc/BUGS index 33fd5b860..45bbff863 100644 --- a/Doc/BUGS +++ b/Doc/BUGS @@ -1,3 +1,13 @@ +Fixed in version 2.1.3: + + * case ibrav=0 in CPV was not properly working + + * forces in CP with core corrections were wrong + (reported by Giacomo Saielli) + + * damped variable-cell dynamics in PWscf was not working properly + + * lambda.x could yield NaN's on negative frequencies * option "write_save" was not working in parallel @@ -26,9 +36,11 @@ the dynamical matrix. Eigenvectors were therefore wrong, while eigenvalues were fine. (thanks to Nicolas Mounet) - * The phonon code was yielding incorrect results when 4-dimensional - irreps were present (i.e. A point in graphite) and ultrasoft PP used. - (reported by Nicolas Mounet) +Fixed in version 2.1.2: + + * The phonon code was yielding incorrect results when 4-dimensional + irreps were present (i.e. A point in graphite) and ultrasoft PP used + (reported by Nicolas Mounet) * in some cases ld1 was writing a bad UPF file @@ -43,7 +55,9 @@ * bug in readfile_config when restarting without a "*.save" file - * LDA+U forces not working for unpolarized (nspin=1) calculations + * crash in pw2casino due to bad call to v_of_rho + +Fixed in version 2.1.1: * memory leak in Raman code @@ -51,17 +65,15 @@ * dangerous calls to read_restart_tetra and write_restart_tetra when restarting with no allocated tetrahedra + + * vc-relax was not working - * vc-relax was not working - - * projwfc failed with lda+U + * projwfc failed with lda+U * incorrect automatic generation of k-points in the non colinear case: - inversion symmetry is not always present because of the presence of + inversion symmetry is not always present because of the presence of a magnetic field in the Hamiltonian - * init_paw_1 fails for atom without non-local part - * electron-phonon calculation was not working if called directly after a phonon calculation @@ -69,7 +81,7 @@ * cell minimization with steepest descent was not working (CP/FPMD) - * various Alpha and SUN compilation problems + * various Alpha, IBM, SGI, SUN, PGI compilation problems Fixed in version 2.1: diff --git a/Doc/users-guide.tex b/Doc/users-guide.tex index 5e29cb950..1a03c0bf5 100644 --- a/Doc/users-guide.tex +++ b/Doc/users-guide.tex @@ -2509,6 +2509,14 @@ Possible reasons: issues''. \end{itemize} +\paragraph{\texttt{pw.x} crashes in parallel execution with an obscure + message related to MPI errors.} + +See info from Axel Kohlmeyer:\\ +\htmladdnormallink{\texttt{http://www.democritos.it/pipermail/pw\_forum/2005-April/002338.html}}% + {http://www.democritos.it/pipermail/pw_forum/2005-Apr +il/002338.htm}. + \paragraph{\texttt{pw.x} works for simple systems, but not for large systems or whenever more RAM is needed.} @@ -2536,9 +2544,13 @@ Possible solutions: IBM only (32-bit machines): if you need more than 256 MB you must specify it at link time (option \texttt{-bmaxdata}). \item - buggy compiler. - Some versions of Portland compiler on Linux PC's or clusters have - this problem. + buggy or weird-behaving compiler. + Some versions of the Portland and Intel compilers on Linux PC's + or clusters have this problem. For Intel ifort 8.1, the problem + seems to be due to the allocation of large automatic arrays + that exceeds the available stack. Increasing the stack size + (with commands \texttt{limits} or \texttt{ulimit}) may solve the + problem. \end{itemize} \paragraph{\texttt{pw.x} runs but nothing happens.} @@ -2803,7 +2815,7 @@ basis set. This loss of precision (more serious for gradient-corrected functionals) translates into a slight but detectable loss of translational invariance (the energy changes if all atoms are displaced by the same quantity, not commensurate with the -FFT grid). This puts a limit to the accuracy of forces. The +FFT grid). This sets a limit to the accuracy of forces. The situation improves somewhat by increasing the \texttt{ecutrho} cutoff. \paragraph{\texttt{ph.x} stops with ``error reading file''.}