&inputpp prefix = 'SRO' outdir = './' filplot = 'SROcharge' plot_num= 0 spin_component=1 / &plot nfile = 1 filepp(1) = 'SROcharge' weight(1) = 1.0 iflag = 2 output_format = 2 fileout = 'SRO-up.rho' 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 /
&inputpp prefix = 'SRO' outdir = './' filplot = 'SROcharge' plot_num= 0 spin_component=1 / &plot nfile = 1 filepp(1) = 'SROcharge' weight(1) = 1.0 iflag = 2 output_format = 2 fileout = 'SROup-doping.rho' 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 / 2012/9/19 Gabriele Sclauzero <gabriele.sclauzero at epfl.ch> > > I mean the header (the first 4 lines at least) of the density files that > you are supplying to pp.x to make the plot ( filepp(1) and filepp(2) ), not > the xsf files. > Those lines contain information about the fft grid and are read by pp.x to > check consistency between the grids in the two files. > > GS > > Il giorno 18/set/2012, alle ore 17.09, Yue-Wen Fang ha scritto: > > Do you mean the output file? > the header of output file in xsf* with Nitrogen doping*: > CRYSTAL > PRIMVEC > 3.905001297 0.000000000 0.000000000 > 0.000000000 3.905001297 0.000000000 > 0.000000000 0.000000000 3.905001297 > PRIMCOORD > 5 1 > Sr 0.000000000 0.000000000 0.000000000 > Ru 1.952500649 1.952500649 1.952500649 > O 1.952500649 0.000000000 1.952500649 > O 0.000000000 1.952500649 1.952500649 > O 1.952500649 1.952500649 0.000000000 > ???????? > ???????? > > the header of output file in xsf* without Nitrogen doping*: > CRYSTAL > PRIMVEC > 3.905001297 0.000000000 0.000000000 > 0.000000000 3.905001297 0.000000000 > 0.000000000 0.000000000 3.905001297 > PRIMCOORD > 5 1 > Sr 0.000000000 0.000000000 0.000000000 > Ru 1.952500649 1.952500649 1.952500649 > O 1.952500649 0.000000000 1.952500649 > O 0.000000000 1.952500649 1.952500649 > O 1.952500649 1.952500649 0.000000000 > > The two headers are same. > Wow, it is 23 o'clock here (Shanghai, China), I have to leave laboratory > building and go to sleep. > Thank you for your help. > > Best wishes! > Yuewen Fang > > 2012/9/18 Gabriele Sclauzero <gabriele.sclauzero at epfl.ch> > >> Could you please provide the header of the two density files? >> >> Thanks, >> >> GS >> >> >> Il giorno 18/set/2012, alle ore 15.32, Yue-Wen Fang ha scritto: >> >> 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! >> >> >> >> ? 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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ? 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/20120919/71295339/attachment.htm
