<DIV>Dear pwscf users,<BR>   I have a question, quite naive. I tried to search the charge density of oxygen molecular, but I have to rely on your advice. as well as I know,the calculation procedes as follows:<BR>1) make a self-consistent calculation (input=O2.scf.in)<BR>2) run the postprocessing program pp.x (input=O2.pp_rho.in)<BR>3) run plotrho.x program (input=O2.plotrho.in, output=O2.plotrho.out)in order to produce a postscript file: O2.rho.ps.<BR>   According to the calculation procedes, I try to calculate the charge density of oxygen molecular. the program plotrho was used as follows:<BR>(1)scf calculation:<BR> &CONTROL<BR>                 calculation = 'scf' ,<BR>                restart_mode = 'from_scratch' ,<BR>                      outdir = '/home/olh/tmp/' ,<BR>                  pseudo_dir = '/home/olh/pseudo/' ,<BR>                      prefix = 'O2' ,<BR>                     tstress = .true. ,<BR>                     tprnfor = .true. ,<BR> /<BR> &SYSTEM<BR>                       ibrav = 1,<BR>                   celldm(1) = 15.117815,<BR>                         nat = 2,<BR>                        ntyp = 1,<BR>                     ecutwfc = 30 ,<BR>                     ecutrho = 300 ,<BR>                 occupations = 'smearing' ,<BR>                     degauss = 0.02 ,<BR>                    smearing = 'gaussian' ,<BR>                       nspin = 2 ,<BR>   starting_magnetization(1) = 0.5,<BR> /<BR> &ELECTRONS<BR>                    conv_thr = 1.D-6 ,<BR>                 mixing_beta = 0.4D0 ,<BR>             diagonalization = 'david' ,<BR> /<BR>ATOMIC_SPECIES<BR>    O   15.99900  O.pbe-rrkjus.UPF <BR>ATOMIC_POSITIONS angstrom <BR>    O      0.000000000    0.000000000    0.416410572    0  0  0 <BR>    O      0.000000000    0000000000    1.653589428    0  0  0 <BR>K_POINTS automatic <BR>  4 4 1   1 1 1 </DIV>
<DIV>(2)postprocessing program pp.x<BR> &INPUTPP<BR>                      prefix = 'O2' ,<BR>                      outdir = '/home/olh/tmp/' ,<BR>                     filplot = 'O2-charge' ,<BR>                    plot_num = 0,<BR> /<BR> &PLOT<BR>                       nfile = 1 ,<BR>                   filepp(1) = 'O2-charge',<BR>                   weight(1) = 1.0,<BR>                     fileout = 'O2.rho.dat' ,<BR>                       iflag = 2 ,<BR>               output_format = 2 ,<BR>                       e1(1) = 1,<BR>                       e1(2) = 0,<BR>                       e1(3) = 0,<BR>                       e2(1) = 0,<BR>                       e2(2) = 1,<BR>                       e2(3) = 0,<BR>                       x0(1) = 0,<BR>                       x0(2) = 0,<BR>                       x0(3) = 0,<BR>                          nx = 56 ,<BR>                          ny = 40 ,<BR> /</DIV>
<DIV>(3)plotrho.x program<BR>    O2.rho.dat<BR>    O2.rho.ps<BR>    n<BR>    0 0.09 6<BR>However, when I calculated (3), in order to produce a postscript file: O2.rho.ps, I encounter a problem, it displayed as follows:<BR></DIV>
<DIV>"PGFIO-F-225/list-directed read/unit=5/lexical error--unknown token type.<BR>File name = stdin    Formatted, sequential access  record = 3<BR>In source file plotrho.F90, at line number 129."<BR>Any suggestions is appreciated.</DIV>
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<DIV>Thank you in advance<BR>Lihui Ou</DIV>
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<DIV> </DIV>
<DIV> </DIV>
<DIV><BR>--<BR>
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<DIV><FONT face="Arial" size="3">======================================</FONT></DIV>
<DIV><FONT face="Arial" size="3">Lihui Ou</FONT></DIV>
<DIV><FONT face="Arial" size="3">PH.D Candidate in Electrochemistry                      </FONT></DIV>
<DIV><FONT face="Arial" size="3">College of Chemistry and Molecular Science            </FONT></DIV>
<DIV><FONT face="Arial" size="3">Wuhan University,<EM>430072</EM>,Hubei Province,China </FONT></DIV>
<DIV><EM><FONT face="Arial" size="3">E-mail:</FONT><A href="mailto:oulihui666@126.com" target="_blank"><FONT face="Arial" size="3">oulihui666@126.com</FONT></A></EM></DIV>
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