On Monday 09 February 2009 08:59, Gabriele Sclauzero wrote: > ErJun Kan wrote: > > Dear all, > > > > I have reduced the size of cell, it still does not work. > > what is the problem? thank you. > > I think that pwcond was not programmed in order to work with ibrav=0. Why > don't you use an orthorhombic cell type? You should be able to specify > atomic positions of your system also with that ibrav. PWCOND should also work for ibrav=0 if the cell is MONOCLINIC... once again. Regards, A.
> > > $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ > > !and the pwcond.x calculation part: > > &inputcond > > outdir='./', > > prefixl='gan', > > prefixs = 'gan' > > Another problem could be here: why do you specify the same prefix for both > left lead and scattering region? Are you sure you understood the meaning of > those prefixes? If not, please try to read some documentation and if it's > still not clear you can ask to this forum. > > > tran_file='trans.gan1', > > ikind=1, > > iofspin = 2 > > energy0=2.95d0, > > denergy=-0.1d0, > > ewind=3.d0, > > epsproj=1.d-6, > > nz1 =6 > > / > > 1 > > 0.0 0.0 1.0 > > 20 > > $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ > > For electric conductivity calculations, the error signals: > > > > k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 > > > > ngper, shell number = 211 62 > > ngper, n2d = 211 211 > > Application 2036109 exit signals: Killed > > Application 2036109 resources: utime 0, stime 0 > > > > Becasue the number of atoms is small now, I do not think the problem is > > caused by out of memory. > > Sorry, but wouldn't it be nice if you sign your posts and provide > affiliation? (since this is the netiquette of this forum). Thanks! > > BTW, the name of Paolo is Paolo, not Palo... > > Gabriele
