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<DIV>Dear Alhassan</DIV>
<DIV> </DIV>
<DIV>Many errors are self-explanatory. Yours means that the code does not find
the folder pwscf.save. You have set outdir=/home/alhas/Alhas/espresso-4.3.2/bin
as folder for temporary files (which, by the way, is not a good option, since
the files in $outdir may be eventually erased): make sure that this is right.
</DIV>
<DIV> </DIV>
<DIV>In addition, it seems to me that you have not set the “prefix” variable
somewhere in your pw.x input scripts. In such a case, pp.x looks for the default
value, which is “pwscf”, and not for “Bi2Te2SeFR”, as in the examples you have
pasted. Please, check this issue as well.</DIV>
<DIV> </DIV>
<DIV>Hope this helps</DIV>
<DIV> </DIV>
<DIV>Good luck.</DIV>
<DIV> </DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'; COLOR: #000000">Juan J.
Meléndez <BR>Associate Professor<BR>Department of Physics · University of
Extremadura<BR>Avda. de Elvas, s/n 06006 Badajoz (Spain)<BR>Phone: +34 924 28 96
55<BR>Fax: +34 924 28 96 51<BR>Email: melendez@unex.es<BR>Web: <A
href="http://materiales.unex.es/miembros/personal/jj-melendez/Index.html">http://materiales.unex.es/miembros/personal/jj-melendez/Index.html</A></DIV>
<DIV> </DIV>
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<DIV style="BACKGROUND: #f5f5f5">
<DIV style="font-color: black"><B>From:</B> <A title=alhazikara@gmail.com
href="mailto:alhazikara@gmail.com">Alhassan Shuaibu</A> </DIV>
<DIV><B>Sent:</B> Tuesday, April 01, 2014 5:58 PM</DIV>
<DIV><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A> </DIV>
<DIV><B>Subject:</B> [Pw_forum] Fwd: Problem with pp.x
calculations</DIV></DIV></DIV>
<DIV> </DIV></DIV>
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<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></DIV>please your contributions is highly
needed<SPAN class=HOEnZb><FONT color=#888888><BR><BR></FONT></SPAN></DIV><SPAN
class=HOEnZb><FONT color=#888888>ALHASSAN SHUAIBU<BR></FONT></SPAN></DIV><SPAN
class=HOEnZb><FONT color=#888888>DEPARTMENT OF
PHYSICS<BR></FONT></SPAN></DIV><SPAN class=HOEnZb><FONT color=#888888>UNIVERSITY
PUTRA MALAYSIA<BR></FONT></SPAN></DIV></DIV>
<DIV> </DIV></DIV>
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