<div><br></div><div>&inputpp</div><div>prefix = 'SRO'</div><div>outdir = './'</div><div>filplot = 'SROcharge'</div><div>plot_num= 0</div><div>spin_component=1</div><div>/</div><div>&plot</div>
<div>nfile = 1</div><div>filepp(1) = 'SROcharge'</div><div>weight(1) = 1.0</div><div>iflag = 2</div><div>output_format = 2</div><div>fileout = 'SRO-up.rho'</div><div>e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,</div>
<div>e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,</div><div>x0(1) =0.0, x0(2)=0.50, x0(3) = 0.0,</div><div>nx=56, ny=40</div><div>/</div><div><br></div><div><div>&inputpp</div><div>prefix = 'SRO'</div><div>outdir = './'</div>
<div>filplot = 'SROcharge'</div><div>plot_num= 0</div><div>spin_component=1</div><div>/</div><div>&plot</div><div>nfile = 1</div><div>filepp(1) = 'SROcharge'</div><div>weight(1) = 1.0</div><div>iflag = 2</div>
<div>output_format = 2</div><div>fileout = 'SROup-doping.rho'</div><div>e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,</div><div>e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,</div><div>x0(1) =0.0, x0(2)=0.50, x0(3) = 0.0,</div><div>nx=56, ny=40</div>
<div>/</div><div><br></div></div><br><div class="gmail_quote">2012/9/19 Gabriele Sclauzero <span dir="ltr"><<a href="mailto:gabriele.sclauzero@epfl.ch" target="_blank">gabriele.sclauzero@epfl.ch</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word"><div><br></div><div>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.</div>
<div>Those lines contain information about the fft grid and are read by pp.x to check consistency between the grids in the two files.</div><div><br></div><div>GS </div><br><div><div>Il giorno 18/set/2012, alle ore 17.09, Yue-Wen Fang ha scritto:</div>
<div><div class="h5"><br><blockquote type="cite">Do you mean the output file?<div>the header of output file in xsf<b> with Nitrogen doping</b>:</div><div><div> CRYSTAL</div><div> PRIMVEC</div><div> 3.905001297 0.000000000 0.000000000</div>
<div> 0.000000000 3.905001297 0.000000000</div>
<div> 0.000000000 0.000000000 3.905001297</div><div> PRIMCOORD</div><div> 5 1</div><div>Sr 0.000000000 0.000000000 0.000000000</div><div>Ru 1.952500649 1.952500649 1.952500649</div>
<div>O 1.952500649 0.000000000 1.952500649</div><div>O 0.000000000 1.952500649 1.952500649</div><div>O 1.952500649 1.952500649 0.000000000</div><div>……………………</div><div>……………………</div>
<div><br></div><div>the header of output file in xsf<b> without Nitrogen doping</b>:
</div><div><div> CRYSTAL</div><div> PRIMVEC</div><div> 3.905001297 0.000000000 0.000000000</div><div> 0.000000000 3.905001297 0.000000000</div><div> 0.000000000 0.000000000 3.905001297</div><div>
PRIMCOORD</div><div> 5 1</div><div>Sr 0.000000000 0.000000000 0.000000000</div><div>Ru 1.952500649 1.952500649 1.952500649</div><div>O 1.952500649 0.000000000 1.952500649</div>
<div>O 0.000000000 1.952500649 1.952500649</div><div>O 1.952500649 1.952500649 0.000000000</div></div><div><br></div><div>The two headers are same.</div><div>Wow, it is 23 o'clock here (Shanghai, China), I have to leave laboratory building and go to sleep.</div>
<div>Thank you for your help.</div><div><br></div><div>Best wishes!</div><div>Yuewen Fang</div><br><div class="gmail_quote">2012/9/18 Gabriele Sclauzero <span dir="ltr"><<a href="mailto:gabriele.sclauzero@epfl.ch" target="_blank">gabriele.sclauzero@epfl.ch</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Could you please provide the header of the two density files?<div><br></div><div>Thanks,</div>
<div><div><br></div><div>GS<br><div><br></div><div><br><div><div>Il giorno 18/set/2012, alle ore 15.32, Yue-Wen Fang ha scritto:</div><div><br><blockquote type="cite">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.<div>
<br></div><div>Best wishes!<br></div></blockquote></div></div><br><div><div>
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<div><span style="color:rgb(126,126,126);font-size:16px;font-style:italic"><br>§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></div>
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</blockquote></div></div></div><div><div class="h5"><br><div>
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<div><span style="color:rgb(126,126,126);font-size:16px;font-style:italic"><br>§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></div>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>----<div>Yue-Wen Fang</div><div><br></div><div><br></div><br>