[Pw_forum] PROBLEM WITH PP.X

[Alhassan Shuaibu]

Dear All
Recently  i did both scf,nscf,dos,pdos of both trigonal (with five atoms in
primitive cell) and hexagonal(with fifteen atoms in conventional cell)
structures of ternary tetradymite Bi2Te2S and Bi2Te2Se with the atomic
coordinates taking from  http://materials.duke.edu/awrapper.html and got
results similar with some literatures.But anytime i try to perform the
"POST PROCESSING CALCULATIONS" with pp.x i got this error [ Program
POST-PROC v.4.3.2  starts on  1Apr2014 at 23: 9:25

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from pp_check_file : error #         2
     file /home/alhas/Alhas/espresso-4.3.2/bin/pwscf.save not found
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...] From my pp.out file please can anybody tell me where my
mistakes are??? some of my inputs files are attarched
&inputpp
    outdir  = '/home/alhas/Alhas/espresso-4.3.2/bin/' ,
    filplot = 'Bi2Te2SeFR.charge'
    plot_num= 0
 /
&plot
  nfile=1
  filepp(1)='Bi2Te2SeFR.charge'
  iflag=2
  output_format=3
  e1(1)=-0.707106781, e1(2)=0.707106781, e1(3)=0.0,
  e2(1)=0.0, e2(2)=0.0, e2(3)=1.0,
  x0(1)=-0.0, x0(2)=0.0, x0(3)=0.0,
  nx=150, ny=150
  fileout='Bi2Te2SeFR.xsf'
/
control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='Bi2Te2SeFR',
    tstress = .true.
    verbosity = 'high'
    tprnfor = .true.
    pseudo_dir = '/home/alhas/Alhas/espresso-4.3.2/pseudo/' ,
    outdir= '/home/alhas/Alhas/espresso-4.3.2/bin/' ,
 /
 &system
                     ibrav = 5,
                     celldm(1)= 19.379,
                     celldm(4) = 0.912912554,
                     nat = 5,
                     ntyp= 3,
                     nbnd =150,
                     tot_charge = 0.000000,
                     occupations = 'smearing' ,
                     degauss = 0.02 ,
                      smearing = 'marzari-vanderbilt' ,
                      nspin  =  2,
                      starting_magnetization = 0.2,
                      ecutwfc = 40,
                     ecutrho = 400,
/
 &ELECTRONS
               conv_thr = 1.0d-8
                startingwfc = 'atomic' ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,

/
ATOMIC_SPECIES
Bi 208.9804 Bi.pz-hgh.UPF
Te 127.6    Te.pz-bhs.UPF
Se  32.065   Se.pz-bhs.UPF
ATOMIC_POSITIONS (crystal)
  Bi      0.60904700000000   0.60904700000000   0.60904700000000
  Bi      0.39095200000000   0.39095200000000   0.39095200000000
  Te      0.22085000000000   0.22085000000000   0.22085000000000
  Te      0.77915000000000   0.77915000000000   0.77915000000000
  Se      0.00000000000000   0.00000000000000   0.00000000000000
K_POINTS (automatic)
 15 15 1 0 0 0
&control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='Bi2Te2SeFR',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '/home/alhas/Alhas/espresso-4.3.2/pseudo/' ,
    outdir= '/home/alhas/Alhas/espresso-4.3.2/bin/' ,
 /
 &system
                     ibrav = 5,
                     celldm(1)= 19.379,
                     celldm(4) = 0.912912554,
                     nat = 5,
                     ntyp= 3,
                     tot_charge = 0.000000,
                     occupations = 'smearing' ,
                     degauss = 0.02 ,
                      smearing = 'marzari-vanderbilt' ,
                      nspin  =  2,
                      starting_magnetization = 0.2,
                      ecutwfc = 40,
                     ecutrho = 400,
/
 &ELECTRONS
               conv_thr = 1.0d-8
                startingwfc = 'atomic' ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,

/
ATOMIC_SPECIES
Bi 208.9804 Bi.pz-hgh.UPF
Te 127.6    Te.pz-bhs.UPF
Se  32.065   Se.pz-bhs.UPF
ATOMIC_POSITIONS (crystal)
  Bi      0.60904700000000   0.60904700000000   0.60904700000000
  Bi      0.39095200000000   0.39095200000000   0.39095200000000
  Te      0.22085000000000   0.22085000000000   0.22085000000000
  Te      0.77915000000000   0.77915000000000   0.77915000000000
  Se      0.00000000000000   0.00000000000000   0.00000000000000
K_POINTS (automatic)
 8 8 1 0 0 0
please your contributions is highly needed
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