I have a personalised version of the random_matrix routine that fills it with normal-distributed numbers. This in theory should cause the eigenvalues to be uniformly spaced. I have never uploaded it because I have no proof that it works better than the usual one, but if someone wants to try it in some difficult corner case, please contact me
-- Lorenzo Paulatto Written on a virtual keyboard with real fingers On 15 Nov 2016 2:07 p.m., "Antoine JAY" <[email protected]> wrote: > To avoid this error message and to be able to do the phonon calculation > without modifying the file "random_matrix.f90", I slightly modified the > last decimals of the input atomic positions and lattice parameters. > This does not change significantly the the inter atomic forces which are > still quite null (<10^-5 Ry/au) nor the stress tensor, but this noise is > enough to separate non-degenerated modes. > > Antoine Jay > > > > Answering myself: later, for a specific k-point. Quick example showing the > problem attached. > > > Paolo > > On Tue, Nov 8, 2016 at 7:12 PM, Paolo Giannozzi <[email protected]> > wrote: > > > When does this happen? at the beginning of the phonon calculation or > later? > > > > Paolo > > > > On Tue, Nov 8, 2016 at 1:22 PM, Antoine JAY < > [email protected] > > > wrote: > > > >> Hello community & developers, > >> > >> Performing phonons on gamma-boron at 30 GPa (using GGA), I have this > >> message: > >> from set_irr_sym_new : error # 2111 > >> wrong representation > >> > >> I send down the atomic positions as I know from previous mail (Lorenzo > >> Paulatto 2012-07-23) that you need some tests to find a reliable way to > >> generate the initial random pseudo-dynamical matrix (random_matrix.f90). > >> Lattice and atomic positions are already converged. > >> > >> Increasing the threshold 10^-6 to 10^-4 line 156 and 158 of > >> set_irr_sym.f90 > >> does not solve this issue. > >> > >> Do you have any other suggestion? > >> > >> Thank you very much > >> > >> Antoine Jay > >> > >> &control > >> calculation = 'scf', > >> prefix = '$name.$Pression', > >> tstress = .true., > >> tprnfor = .true., > >> pseudo_dir = '$PSEUDO_DIR/', > >> outdir = '$TMP_DIR/', > >> etot_conv_thr=1.0d-6, > >> forc_conv_thr=1.0d-4, > >> nstep=1400, > >> wf_collect=.true. > >> / > >> &system > >> ibrav =8 > >> celldm(1) = 9.213227 > >> celldm(2) = 1.113897 > >> celldm(3) = 1.365520 > >> nat= 28, > >> ntyp= 5, > >> ecutwfc =80, > >> / > >> &electrons > >> diagonalization='david' > >> mixing_beta = 0.7 > >> conv_thr = 1.0d-13 > >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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