The input files are listed here. In fact, there is no difference. 2012/9/19 Yue-Wen Fang <yuewen.fang at gmail.com>
> > &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 > > > > -- ---- Yue-Wen Fang -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120919/f4493ddd/attachment-0001.htm
