[Pw_forum] A problem about plotrho

[oulihui666]

Dear pwscf users,
   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:
1) make a self-consistent calculation (input=O2.scf.in)
2) run the postprocessing program pp.x (input=O2.pp_rho.in)
3) run plotrho.x program (input=O2.plotrho.in, output=O2.plotrho.out)in order to produce a postscript file: O2.rho.ps.
   According to the calculation procedes, I try to calculate the charge density of oxygen molecular. the program plotrho was used as follows:
(1)scf calculation:
 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/olh/tmp/' ,
                  pseudo_dir = '/home/olh/pseudo/' ,
                      prefix = 'O2' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 15.117815,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 30 ,
                     ecutrho = 300 ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'gaussian' ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.5,
 /
 &ELECTRONS
                    conv_thr = 1.D-6 ,
                 mixing_beta = 0.4D0 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
    O   15.99900  O.pbe-rrkjus.UPF 
ATOMIC_POSITIONS angstrom 
    O      0.000000000    0.000000000    0.416410572    0  0  0 
    O      0.000000000    0.000000000    1.653589428    0  0  0 
K_POINTS automatic 
  4 4 1   1 1 1 
(2)postprocessing program pp.x
 &INPUTPP
                      prefix = 'O2' ,
                      outdir = '/home/olh/tmp/' ,
                     filplot = 'O2-charge' ,
                    plot_num = 0,
 /
 &PLOT
                       nfile = 1 ,
                   filepp(1) = 'O2-charge',
                   weight(1) = 1.0,
                     fileout = 'O2.rho.dat' ,
                       iflag = 2 ,
               output_format = 2 ,
                       e1(1) = 1,
                       e1(2) = 0,
                       e1(3) = 0,
                       e2(1) = 0,
                       e2(2) = 1,
                       e2(3) = 0,
                       x0(1) = 0,
                       x0(2) = 0,
                       x0(3) = 0,
                          nx = 56 ,
                          ny = 40 ,
 /
(3)plotrho.x program
    O2.rho.dat
    O2.rho.ps
    n
    0 0.09 6
However, when I calculated (3), in order to produce a postscript file: O2.rho.ps, I encounter a problem, it displayed as follows:

"PGFIO-F-225/list-directed read/unit=5/lexical error--unknown token type.
File name = stdin    Formatted, sequential access  record = 3
In source file plotrho.F90, at line number 129."
Any suggestions is appreciated.
 
Thank you in advance
Lihui Ou
 
 
 

--

======================================
Lihui Ou
PH.D Candidate in Electrochemistry                      
College of Chemistry and Molecular Science            
Wuhan University,430072,Hubei Province,China 
E-mail:oulihui666 at 126.com
======================================
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