The ABINIT Users Mailing List ( CLOSED )

[<greeff@lanl.gov>]

Sorry if this a repetition. I tried to post before, but I don't see that it
showed up. I was having a problem with convergence of the parallel code, and
saw this thread, so I did some tests of the ecutsm option. The result is that
there is an interaction of ecutsm /= 0 and wfotpalg = 4 that causes the
problem. The problem occurs with parallel over band/fft, parallel over k-pt,
and serial runs.

My test case is for bct Sn, using a homegrown PAW from the Holzwarth code. I 
am
using abinit version 5.6.4, except the serial tests use 5.4.4. The compiler is
intel 10.0.023 with openmpi. I can provide full input files if desired.

This table summarizes the results. The number of iterations given is what is
required for convergence with toldfe  1.0d-6. The entries with >n never
converged to this tolerance.

parallel ecutsm wfoptalg iter

 band      1.0      4     >30
 band      0.0      4      6
 k-pt      1.0      4     >30
 k-pt      0.0      4      6
 k-pt      1.0     10      6
 k-pt      0.0     10      6
 serial     1.0     10     7
 serial      1.0      4    >12

The last serial run needed me to set fftalg 401, which wasn't used in the 
other
serial run. (It was used in all the parallel runs).

Carl Greeff