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<body class='hmmessage'><div dir='ltr'>Dear All,<br>I am encountering a problem with using pp.x to post-process charge density files(I want to calculate the charge density difference in CNT-Au system). Please tell me what's wrong with my input files, thanks in advance.<br> My input files are listed as following:<br><font style="" color="#008A17"><b>Step 1, do scf calculations:</b></font><br><br><b>SWNT-Au.scf.in</b><br>&control<br> calculation = 'scf'<br> prefix= 'SWNT-Au'<br> pseudo_dir = '/home/pseudo',<br> outdir= 'mypath/SWNT-Au/tmp'<br>/<br>&system<br>....<br>/<br><br><b>SWNT.scf.in</b><br>&control<br> calculation = 'scf'<br> prefix= 'SWNT'<br> pseudo_dir = '/home/pseudo',<br> outdir= 'mypath/SWNT-Au/tmp'<br>/<br>&system<br>...<br>/<br><br><b>Au.scf.in</b><br>&control<br> calculation = 'scf'<br> prefix= 'Au'<br> pseudo_dir = '/home/pseudo',<br> outdir= 'mypath/SWNT-Au/tmp'<br>/<br>&system<br>...<br>/<br><br><b><font style="" color="#008A17">step 2. I calculated the charge density by using following input files(using pp.x):</font></b><br><br><b>SWNT-Au.rho.in</b><br><br>&inputpp<br> prefix= 'SWNT-Au'<br> outdir= 'mypath/SWNT-Au/tmp'<br>filplot = 'SWNT-Au'<br>plot_num= 0<br>spin_component=0<br>/<br>&plot<br>nfile = 1<br>filepp(1) = 'SWNT-Au'<br>weight(1) = 1.0<br>iflag = 3<br>output_format = 5<br>fileout = 'SWNT-Au.rho.dat'<br>/<br><br><b>SWNT.rho.in</b><br><br>&inputpp<br> prefix= 'SWNT'<br> outdir= 'mypath/SWNT-Au/tmp'<br>filplot = 'SWNT'<br>plot_num= 0<br>spin_component=0<br>/<br>&plot<br>nfile = 1<br>filepp(1) = 'SWNT'<br>weight(1) = 1.0<br>iflag = 3<br>output_format = 5<br>fileout = 'SWNT.rho.dat'<br>/<br><br><b>Au.rho.in</b><br><br>&inputpp<br>prefix='Au'<br>outdir= 'mypath/SWNT-Au/tmp'<br>filplot = 'Au'<br>plot_num= 0<br>spin_component=0<br>/<br>&plot<br>nfile = 1<br>filepp(1) = 'Au'<br>weight(1) = 1.0<br>iflag = 3<br>output_format = 5<br>fileout = 'Au.rho.dat'<br>/<br><br><font style="" color="#008A17"><b>step 3. calculate the charge density difference(using pp.x):<br></b></font><br><b>SWNT-Au.rho_diff.in</b><br>&inputpp<br><br>/<br>&plot<br>nfile = 3<br>filepp(1) = 'SWNT-Au.rho.dat'<br>weight(1) = 1.0<br>filepp(2)= 'SWNT.rho.dat'<br>weight(2)= -1<br>filepp(3)= 'Au.rho.dat'<br>weight(3)= -1<br>iflag = 3<br>output_format = 5<br>fileout = 'SWNT-Au.rho_diff.dat'<br>/<br><br><br>All step 1 and step 2 calculations are successful, but I can not obtain the SWNT-Au.rho_diff.dat file in step 3. The information in SWNT-Au.rho_diff.out is: <font style="" color="#AC193D"><i>Reading header from file SWNT-Au.rho.dat </i></font>only.<br><br>Please give some suggestion.<br><br><br><br><br><br><br><br> </div></body>
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