Dear, PW users I'm trying to calculate the phonon dispersion for graphene on IBM AIX v6.1 (serial) with ESSL, I compiled the espresso package using './configure' and there was no problem when compiling. But the run stops when performing 'q2r.x' which gives a runtime error messages,
--------------------------------- DCFT3 : 2538-2030 The transform length (ARG NO. 9) is not an allowed value. The next higher allowed value is (2). DCFT3 : 2538-2099 End of input argument error reporting. For more information, refer to Engineering and Scientific Subroutine Library Guide and Reference (SA22-7904). DCFT3 : 2538-2604 Execution terminating due to error count for error number 2099. DCFT3 : 2538-2605 Message summary: 2030 - 1 DCFT3 : 2538-2605 Message summary: 2099 - 1 ---------------------------------- So I copied all the output files from 'pw.x' and 'ph.x' to other Linux machine (ifort with MKL) and run the 'q2r.x' with the same input file. Then it was ok. Calculated phonon dispersion for the graphene looked as I expected. There was no negative frequencies as expected from 'acoustic sum rule'. However, there is another problem when I run the whole calculation (pw.x, ph.x and q2r.x) on the Linux machine. The input files below ran ok. But I get negative frequency for one of the acoustic mode near Gamma. Let me summarize, (1) I get 'DCFT3' error on AIX (XL-fortran with ESSL) when I run 'q2r.x'. (2) No run time errors on Linux (ifort with MKL) but negative frequency. Please share your experiences and give me advices. Thank you. Input files : ================================ cat > $INPUT << EOF &control calculation = 'scf', restart_mode = 'from_scratch', prefix = '$NAME', pseudo_dir = '$PSEUDO_DIR/', outdir = '$OUT_DIR/', wf_collect = .TRUE. tstress = .TRUE. tprnfor = .TRUE. etot_conv_thr = 1.d-5 forc_conv_thr = 1.d-4 / &system ibrav = 0, celldm(1) = 2.687 nat = 2, ntyp = 1, ecutwfc = 45.0, ecutrho = 450.0, occupations = 'smearing', smearing = 'mp', degauss = 0.03, / &electrons diagonalization = 'cg', mixing_mode = 'plain', mixing_beta = 0.7, conv_thr = 1.0d-8, / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF CELL_PARAMETERS 0.86602500 1.50000000 0.00000000 -0.86602500 1.50000000 0.00000000 0.00000000 0.00000000 8.66602500 ATOMIC_POSITIONS (alat) C 0.000000000 1.000000000 0.000000000 C 0.000000000 2.000000000 0.000000000 K_POINTS automatic 16 16 1 0 0 0 EOF ========================= > pw.x cat > $INPUT << EOF Phonons of graphene &inputph tr2_ph = 1.d-14, prefix = '$NAME', outdir = '$OUT_DIR/', fildyn = '$NAME.dyn', ldisp = .true., nq1 = 8, nq2 = 8, nq3 = 1, amass(1) = 12.0107, / EOF ========================= > ph.x cat > $INPUT << EOF &input fildyn = '$NAME.dyn' flfrc = '$NAME.881.fc' zasr = 'simple' / EOF ========================= > q2r.x JISEOK KIM, Ph.D. Postdoctoral Research Associate Department of Materials Science and Engineering University of Texas at Dallas 800 W. Campbell Rd. RL10 Richardson, TX 75080 (413)386-6285 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120805/e2f532e4/attachment.htm
