Program PWSCF v.5.0.2 (svn rev. 9656) starts on 7Mar2014 at 13:12:37 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.php Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Waiting for input... Reading input from standard input file C.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized ------------------------------------- Parameters for Dispersion Correction: ------------------------------------- atom VdW radius C_6 C 2.744 60.710 Atomic positions and unit cell read from directory: /global/scratch/jbobak/qeoutput/Graphene10.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 10 10 3 2352 2352 409 Max 12 12 4 2397 2397 448 Sum 349 349 109 76031 76031 13423 bravais-lattice index = 0 lattice parameter (alat) = 4.6500 a.u. unit-cell volume = 1306.1130 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 228.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 4.650000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 15.000000 ) 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 0.066667 ) PseudoPot. # 1 for C read from file: /global/scratch/jbobak/PP/C.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: c849119b86527ef673bbe9c4f1f1b6ab Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.00000 C( 1.00) 4 Sym. Ops. (no inversion) found (note: 20 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 1.2496457 0.7214833 0.0000000 ) 2 C tau( 2) = ( 0.2496460 0.1441332 0.0000000 ) number of k points= 7 gaussian smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2857143 k( 2) = ( 0.2886750 0.1666666 0.0000000), wk = 0.2857143 k( 3) = ( 0.5773502 0.3333333 0.0000000), wk = 0.2857143 k( 4) = ( 0.4330130 0.4166667 0.0000000), wk = 0.2857143 k( 5) = ( 0.2886751 0.5000000 0.0000000), wk = 0.2857143 k( 6) = ( 0.1443400 0.2500000 0.0000000), wk = 0.2857143 k( 7) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2857143 Dense grid: 76031 G-vectors FFT dimensions: ( 24, 24, 360) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 313, 10) NL pseudopotentials 0.08 Mb ( 313, 16) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2381) G-vector shells 0.01 Mb ( 1179) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 313, 40) Each subspace H/S matrix 0.00 Mb ( 10, 10) Each matrix 0.00 Mb ( 16, 10) writing wfc files to a dedicated directory The potential is recalculated from file : /global/scratch/jbobak/qeoutput/Graphene10.save/charge-density.dat negative rho (up, down): 0.985E-04 0.000E+00 Starting wfc are 8 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 104.1 secs Band Structure Calculation Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.25E-11, avg # of iterations = 88.7 total cpu time spent up to now is 120.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -22.7744 -10.8584 -6.2515 -6.2514 0.0111 0.6469 0.7508 0.9709 1.0651 1.5143 k = 0.2887 0.1667 0.0000 band energies (ev): -20.8210 -11.6768 -8.6412 -8.5643 2.6928 2.9496 3.4226 3.5094 3.7299 3.8171 k = 0.5774 0.3333 0.0000 band energies (ev): -18.6712 -15.1105 -9.5060 -6.3209 -0.5415 4.3031 5.7541 6.4947 6.6645 6.8547 k = 0.4330 0.4167 0.0000 band energies (ev): -17.2017 -16.1661 -11.0748 -5.1218 -1.6612 6.2254 8.2528 8.5454 8.6099 9.3331 k = 0.2887 0.5000 0.0000 band energies (ev): -17.1706 -14.8112 -13.1839 -4.6080 -1.7963 7.5553 7.9153 9.0251 9.0638 9.3116 k = 0.1443 0.2500 0.0000 band energies (ev): -21.3050 -10.1625 -9.1188 -8.9478 2.0266 2.6961 2.8199 3.0296 3.1301 3.5692 k = 0.0000 0.0000 0.0000 band energies (ev): -22.7744 -10.8584 -6.2515 -6.2514 0.0111 0.6469 0.7508 0.9709 1.0651 1.5143 Writing output data file Graphene10.save init_run : 98.40s CPU 100.14s WALL ( 1 calls) electrons : 15.37s CPU 16.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.05s CPU 1.23s WALL ( 1 calls) Called by electrons: c_bands : 15.37s CPU 16.20s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 7 calls) cegterg : 5.30s CPU 5.32s WALL ( 35 calls) Called by *egterg: h_psi : 2.15s CPU 2.17s WALL ( 663 calls) s_psi : 0.01s CPU 0.01s WALL ( 663 calls) g_psi : 0.02s CPU 0.01s WALL ( 621 calls) cdiaghg : 2.28s CPU 2.28s WALL ( 628 calls) Called by h_psi: add_vuspsi : 0.02s CPU 0.02s WALL ( 663 calls) General routines calbec : 0.11s CPU 0.13s WALL ( 663 calls) fft : 0.01s CPU 0.01s WALL ( 12 calls) fftw : 1.96s CPU 1.96s WALL ( 5660 calls) davcio : 0.00s CPU 0.00s WALL ( 14 calls) Parallel routines fft_scatter : 1.36s CPU 1.36s WALL ( 5672 calls) PAW routines PAW_pot : 0.01s CPU 0.02s WALL ( 1 calls) PWSCF : 2m 5.14s CPU 2m27.01s WALL This run was terminated on: 13:15: 4 7Mar2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=