Program XSpectra v.5.3.0 (svn rev. 11974) starts on 9May2016 at 9:48:21 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/quote Parallel version (MPI), running on 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 ------------------------------------------------------------------------- __ ____ _ \ \/ / _\_ __ ___ ___| |_ _ __ __ _ \ /\ \| '_ \ / _ \/ __| __| \__/ _\ | / \_\ \ |_) | __/ (__| |_| | | (_| | /_/\_\__/ .__/ \___|\___|\__|_| \__,_| |_| In publications arising from the use of XSpectra, please cite: - O. Bunau and M. Calandra, Phys. Rev. B 87, 205105 (2013) - Ch. Gougoussis, M. Calandra, A. P. Seitsonen, F. Mauri, Phys. Rev. B 80, 075102 (2009) - M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri, Phys. Rev. B 66, 195107 (2002) ------------------------------------------------------------------------- Reading input_file ------------------------------------------------------------------------- calculation: xanes_dipole xepsilon [crystallographic coordinates]: 1.000000 0.000000 0.000000 xonly_plot: FALSE => complete calculation: Lanczos + spectrum plot filecore (core-wavefunction file): C.wfc main plot parameters: cut_occ_states: TRUE gamma_mode: constant -> using xgamma [eV]: 0.80 xemin [eV]: -10.00 xemax [eV]: 40.00 xnepoint: 1000 energy zero automatically set to the Fermi level Fermi level determined from SCF save directory (grapheneh.gipaw.5x5.40.8.-6.8.024_08.01.8.save) NB: For an insulator (SCF calculated with occupations="fixed") the Fermi level will be placed at the position of HOMO. WARNING: variable ef_r is obsolete ------------------------------------------------------------------------- Reading SCF save directory: grapheneh.gipaw.5x5.40.8.-6.8.024_08.01.8.save ------------------------------------------------------------------------- Reading data from directory: tmp/grapheneh.gipaw.5x5.40.8.-6.8.024_08.01.8.save %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine pw_readfile (1): error opening xml data file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 51 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. --------------------------------------------------------------------------