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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120918/2d769162/attachment.htm
