Program PWSCF v.5.2.0 (svn rev. 11605) starts on 15Jul2015 at 12:38:24 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 1 processors Waiting for input... Reading input from standard input 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 Atomic positions and unit cell read from directory: ./diam.save/ file C_3.98148.UPF: wavefunction(s) 3d renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 367 367 127 4645 4645 965 bravais-lattice index = 2 lattice parameter (alat) = 6.6425 a.u. unit-cell volume = 73.2698 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 7.96 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.642450 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file: ../pp/C_3.98148.UPF MD5 check sum: 8b65adcd36341f53911399f4b6efa59f Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential C 3.98 12.01078 C ( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 216 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4) NL pseudopotentials 0.07 Mb ( 589, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 4645) G-vector shells 0.00 Mb ( 92) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 589, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : ./diam.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.26E-12, avg # of iterations = 10.8 total cpu time spent up to now is 12.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 12.9037 ev Writing output data file diam.save init_run : 0.07s CPU 0.07s WALL ( 1 calls) electrons : 11.38s CPU 12.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 11.38s CPU 12.07s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 216 calls) cegterg : 8.15s CPU 8.62s WALL ( 216 calls) Called by sum_band: Called by *egterg: h_psi : 10.31s CPU 10.94s WALL ( 2761 calls) g_psi : 0.13s CPU 0.12s WALL ( 2329 calls) cdiaghg : 0.21s CPU 0.21s WALL ( 2545 calls) Called by h_psi: add_vuspsi : 0.09s CPU 0.10s WALL ( 2761 calls) General routines calbec : 0.10s CPU 0.10s WALL ( 2761 calls) fft : 0.00s CPU 0.00s WALL ( 3 calls) fftw : 9.49s CPU 10.12s WALL ( 27280 calls) davcio : 0.00s CPU 0.01s WALL ( 216 calls) Parallel routines fft_scatter : 0.36s CPU 0.51s WALL ( 27283 calls) PWSCF : 12.14s CPU 12.98s WALL This run was terminated on: 12:38:37 15Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=