Program PWSCF v.6.1 starts on 28Jan2018 at 4:56:10 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 & OpenMP), running on 4 processor cores Number of MPI processes: 4 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from espresso.in Warning: card &DOS ignored Warning: card DEGAUSS = 1.00000E-04 ignored Warning: card DELTAE = 1.00000E-02 ignored Warning: card EMAX = 5.00000E+01 ignored Warning: card EMIN = -5.00000E+01 ignored Warning: card FILDOS = "ESPRESSO.DOS" ignored Warning: card NGAUSS = 0 ignored Warning: card OUTDIR = "./" ignored Warning: card PREFIX = "ESPRESSO" ignored Warning: card / ignored Warning: card &PROJWFC ignored Warning: card DEGAUSS = 1.00000E-04 ignored Warning: card DELTAE = 1.00000E-02 ignored Warning: card EMAX = 5.00000E+01 ignored Warning: card EMIN = -5.00000E+01 ignored Warning: card FILPDOS = "ESPRESSO" ignored Warning: card NGAUSS = 0 ignored Warning: card OUTDIR = "./" ignored Warning: card PREFIX = "ESPRESSO" ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Message from routine iosys: wrong startingpot: use default (2) Atomic positions and unit cell read from directory: ./espresso.save/ file Ga.rel-pbe-dn-rrkjus_psl.0.2.UPF: wavefunction(s) 4S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 447 201 60 24921 7377 1176 Max 448 202 61 24930 7380 1179 Sum 1789 805 241 99695 29515 4711 bravais-lattice index = 4 lattice parameter (alat) = 6.0101 a.u. unit-cell volume = 305.4127 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 720.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.010085 celldm(2)= 0.000000 celldm(3)= 1.624481 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.624481 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.615581 ) PseudoPot. # 1 for Ga read from file: /home/anik/.burai/.pseudopot/Ga.rel-pbe-dn-rrkjus_psl.0.2.UPF MD5 check sum: e1e7e7b1e625f5feec3e97805bf7c88d Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /home/anik/.burai/.pseudopot/N.rel-pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 2851a75c782bea3a5a8ae4552b0eaa35 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) N 5.00 14.00674 N( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( -0.0000500 0.5773793 0.0000000 ) 2 Ga tau( 2) = ( 0.5000500 0.2886464 0.8122406 ) 3 N tau( 3) = ( -0.0000500 0.5773793 0.6091806 ) 4 N tau( 4) = ( 0.5000500 0.2886464 1.4214212 ) number of k points= 1221 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 99695 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 29515 G-vectors FFT dimensions: ( 36, 36, 60) Estimated max dynamical RAM per process > 25.76MB Estimated total allocated dynamical RAM > 103.05MB The potential is recalculated from file : ./espresso.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 22.3 Message from routine efermit: internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine tetra_weights (1): bad Fermi energy %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 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. --------------------------------------------------------------------------