<div dir="ltr"><div><div>Dear All<br></div>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  <a href="http://materials.duke.edu/awrapper.html" target="_blank">http://materials.duke.edu/awrapper.html</a>
 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 <br>
<br>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please cite<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>          URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br>

     in publications or presentations arising from this work. More details at<br>     <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO" target="_blank">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>

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

<br>     stopping ...] From my pp.out file please can anybody tell me where my mistakes are??? some of my inputs files are attarched<br>&inputpp<br>    outdir  = '/home/alhas/Alhas/espresso-4.3.2/bin/' ,<br>    filplot = 'Bi2Te2SeFR.charge'<br>

    plot_num= 0<br> /<br>&plot<br>  nfile=1<br>  filepp(1)='Bi2Te2SeFR.charge'<br>  iflag=2<br>  output_format=3<br>  e1(1)=-0.707106781, e1(2)=0.707106781, e1(3)=0.0,<br>  e2(1)=0.0, e2(2)=0.0, e2(3)=1.0,<br>

  x0(1)=-0.0, x0(2)=0.0, x0(3)=0.0,<br>  nx=150, ny=150<br>  fileout='Bi2Te2SeFR.xsf'<br>/<br>control<br>    calculation='scf'<br>    restart_mode='from_scratch',<br>    prefix='Bi2Te2SeFR',<br>

    tstress = .true.<br>    verbosity = 'high'<br>    tprnfor = .true.<br>    pseudo_dir = '/home/alhas/Alhas/espresso-4.3.2/pseudo/' ,<br>    outdir= '/home/alhas/Alhas/espresso-4.3.2/bin/' ,<br>
 /<br>
 &system<br>                     ibrav = 5,      <br>                     celldm(1)= 19.379, <br>                     celldm(4) = 0.912912554, <br>                     nat = 5,<br>                     ntyp= 3,<br>                     nbnd =150,<br>

                     tot_charge = 0.000000,<br>                     occupations = 'smearing' ,<br>                     degauss = 0.02 ,<br>                      smearing = 'marzari-vanderbilt' ,<br>                      nspin  =  2,<br>

                      starting_magnetization = 0.2,<br>                      ecutwfc = 40,<br>                     ecutrho = 400,<br>/<br> &ELECTRONS<br>               conv_thr = 1.0d-8<br>                startingwfc = 'atomic' ,<br>

                 mixing_mode = 'plain' ,<br>                 mixing_beta = 0.7 ,  <br>                                 <br>/ <br>ATOMIC_SPECIES<br>Bi 208.9804 Bi.pz-hgh.UPF<br>Te 127.6    Te.pz-bhs.UPF<br>Se  32.065   Se.pz-bhs.UPF<br>

ATOMIC_POSITIONS (crystal)<br>  Bi      0.60904700000000   0.60904700000000   0.60904700000000  <br>  Bi      0.39095200000000   0.39095200000000   0.39095200000000  <br>  Te      0.22085000000000   0.22085000000000   0.22085000000000  <br>

  Te      0.77915000000000   0.77915000000000   0.77915000000000  <br>  Se      0.00000000000000   0.00000000000000   0.00000000000000  <br>K_POINTS (automatic)<br> 15 15 1 0 0 0<br>&control<br>    calculation='scf'<br>

    restart_mode='from_scratch',<br>    prefix='Bi2Te2SeFR',<br>    tstress = .true.<br>    tprnfor = .true.<br>    pseudo_dir = '/home/alhas/Alhas/espresso-4.3.2/pseudo/' ,<br>    outdir= '/home/alhas/Alhas/espresso-4.3.2/bin/' ,<br>

 /<br> &system<br>                     ibrav = 5,      <br>                     celldm(1)= 19.379, <br>                     celldm(4) = 0.912912554, <br>                     nat = 5,<br>                     ntyp= 3,<br>

                     tot_charge = 0.000000,<br>                     occupations = 'smearing' ,<br>                     degauss = 0.02 ,<br>                      smearing = 'marzari-vanderbilt' ,<br>                      nspin  =  2,<br>

                      starting_magnetization = 0.2,<br>                      ecutwfc = 40,<br>                     ecutrho = 400,<br>/<br> &ELECTRONS<br>               conv_thr = 1.0d-8<br>                startingwfc = 'atomic' ,<br>

                 mixing_mode = 'plain' ,<br>                 mixing_beta = 0.7 ,  <br>                                 <br>/ <br>ATOMIC_SPECIES<br>Bi 208.9804 Bi.pz-hgh.UPF<br>Te 127.6    Te.pz-bhs.UPF<br>Se  32.065   Se.pz-bhs.UPF<br>

ATOMIC_POSITIONS (crystal)<br>  Bi      0.60904700000000   0.60904700000000   0.60904700000000  <br>  Bi      0.39095200000000   0.39095200000000   0.39095200000000  <br>  Te      0.22085000000000   0.22085000000000   0.22085000000000  <br>

  Te      0.77915000000000   0.77915000000000   0.77915000000000  <br>  Se      0.00000000000000   0.00000000000000   0.00000000000000  <br>K_POINTS (automatic)<br> 8 8 1 0 0 0<br>please your contributions is highly needed<div class="">
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