Dear Alhassan 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.
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. Hope this helps Good luck. Juan J. Mel?ndez Associate Professor Department of Physics ? University of Extremadura Avda. de Elvas, s/n 06006 Badajoz (Spain) Phone: +34 924 28 96 55 Fax: +34 924 28 96 51 Email: melendez at unex.es Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html From: Alhassan Shuaibu Sent: Tuesday, April 01, 2014 5:58 PM To: pw_forum at pwscf.org Subject: [Pw_forum] Fwd: Problem with pp.x calculations 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 ALHASSAN SHUAIBU DEPARTMENT OF PHYSICS UNIVERSITY PUTRA MALAYSIA -------------------------------------------------------------------------------- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum --- Este mensaje no contiene virus ni malware porque la protecci?n de avast! Antivirus est? activa. http://www.avast.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140401/3d7a62a6/attachment.html