The problem was caused by different ecutwfc in lead and scattering regions. Changing the ecutwfc to the same number for both input files fixed the problem.
On 02/07/2012 11:40 AM, Paolo Giannozzi wrote: > > On Feb 7, 2012, at 17:17 , Xiaoguang Zhang wrote: > >> Finally got the code to flag the array bound problem: >> Subscript #2 of the array VPPOTL has value 2161 which is greater than >> the upper bound of 1600 >> >> but I checked, nrx=54, nry=54, and nrx*nry=2916 so I don't understand >> why the upper bound is only 1600 > > very funny. Have you tried the same job > - on a different number of processors / serially ? > - on a different machine / compiler ? > - with the latest development version ? > If it is a real bug, some problem (not necessarily of the same > kind) should show up in other machines as well. Irreproducible > errors are very often compiler bugs. > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > >
