The cells are same size and the cutoff is also same. The difference is that in the second cell I used a pseudopotential generated by virtual.x (the pp mix N.*.UPF and O.*.UPF), in the other words, i used the virtual crystal approximation method to simulate the SRO system doped by nitrogen.
Best wishes! 2012/9/18 Gabriele Sclauzero <gabriele.sclauzero at epfl.ch> > > Il giorno 18/set/2012, alle ore 14.55, Yue-Wen Fang ha scritto: > > Dear all, > It happened a problem to me when calculating the charge density > difference. > *My input*: > &inputpp > / > &plot > nfile = 2 > filepp(1) = 'SRO-up.rho' *(SRO-up.rho is a file which records the > charge density data of this system, it was given at last step)* > filepp(2) = 'SROup-doping.rho' > weight(1) = 1.0 > weight(2) = -1.0 > iflag = 2 > output_format = 3 > fileout = 'test_diff.xsf' > e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0, > e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0, > x0(1) =0.0, x0(2)=0.50, x0(3) = 0.0, > nx=56, ny=40 > / > *The output*: > R & G space division: proc/pool = 4 > Reading header from file SRO-up.rho > Reading data from file SRO-up.rho > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from chdens : error # 1 > *incompatible nr1x or nr2x (I haven't found what nr1x means)* > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > Most probably there is a size mismatch between the two cells, or you used > a different cutoff for the two calculations. Please check. > > > GS > > > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > * PH H2 462, Station 3, CH-1015 Lausanne* > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ---- Yue-Wen Fang -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120918/c274b97c/attachment-0001.htm
