Program PWSCF v.6.1 starts on 21May2019 at 15:42:26 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 64 processor cores Number of MPI processes: 2 Threads/MPI process: 32 R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Warning: card &IONS 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 Atomic positions and unit cell read from directory: ./graphene.save/ file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized ------------------------------------- Parameters for Dispersion Correction: ------------------------------------- atom VdW radius C_6 C 2.744 60.710 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 63 63 21 6145 6145 1249 Max 64 64 22 6146 6146 1252 Sum 127 127 43 12291 12291 2501 bravais-lattice index = 4 lattice parameter (alat) = 2.4600 a.u. unit-cell volume = 128.9246 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 2.460000 celldm(2)= 0.000000 celldm(3)= 10.000000 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 10.000000 ) 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 0.100000 ) PseudoPot. # 1 for C read from file: /gscratch/hwahab/DFT-code/psp/C.pbesol-n-kjpaw_psl.1.0.0.UPF MD5 check sum: f9b2fe17d1f478429498b05d17159f9e Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ 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 12.01070 C( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group D_6h(6/mmm) there are 12 classes the character table: E 2C6 2C3 C2 3C2' 3C2'' i 2S3 2S6 s_h 3s_d 3s_v A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 B_1g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 B_2g 1.00 -1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_1g 2.00 1.00 -1.00 -2.00 0.00 0.00 2.00 1.00 -1.00 -2.00 0.00 0.00 E_2g 2.00 -1.00 -1.00 2.00 0.00 0.00 2.00 -1.00 -1.00 2.00 0.00 0.00 A_1u 1.00 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 B_1u 1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 E_1u 2.00 1.00 -1.00 -2.00 0.00 0.00 -2.00 -1.00 1.00 2.00 0.00 0.00 E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] C2 2 180 deg rotation - cart. axis [0,0,1] 3C2' 4 12 11 180 deg rotation - cart. axis [1,0,0] 3C2'' 3 9 10 180 deg rotation - cart. axis [0,1,0] i 13 inversion 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] s_h 14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_d 16 24 23 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 15 21 22 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.5000001 0.2886751 0.0000000 ) 2 C tau( 2) = ( -0.0000000 0.5773503 0.0000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.6666667 0.3333333 0.0000000 ) 2 C tau( 2) = ( 0.3333333 0.6666667 0.0000000 ) number of k points= 33 gaussian smearing, width (Ry)= 0.1000 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069204 k( 2) = ( 0.0000000 0.0679236 0.0000000), wk = 0.0415225 k( 3) = ( 0.0000000 0.1358471 0.0000000), wk = 0.0415225 k( 4) = ( 0.0000000 0.2037707 0.0000000), wk = 0.0415225 k( 5) = ( 0.0000000 0.2716942 0.0000000), wk = 0.0415225 k( 6) = ( 0.0000000 0.3396178 0.0000000), wk = 0.0415225 k( 7) = ( 0.0000000 0.4075414 0.0000000), wk = 0.0415225 k( 8) = ( 0.0000000 0.4754649 0.0000000), wk = 0.0415225 k( 9) = ( 0.0000000 0.5433885 0.0000000), wk = 0.0415225 k( 10) = ( 0.0588235 0.1018853 0.0000000), wk = 0.0415225 k( 11) = ( 0.0588235 0.1698089 0.0000000), wk = 0.0830450 k( 12) = ( 0.0588235 0.2377325 0.0000000), wk = 0.0830450 k( 13) = ( 0.0588235 0.3056560 0.0000000), wk = 0.0830450 k( 14) = ( 0.0588235 0.3735796 0.0000000), wk = 0.0830450 k( 15) = ( 0.0588235 0.4415031 0.0000000), wk = 0.0830450 k( 16) = ( 0.0588235 0.5094267 0.0000000), wk = 0.0830450 k( 17) = ( 0.0588235 0.5773503 0.0000000), wk = 0.0415225 k( 18) = ( 0.1176471 0.2037707 0.0000000), wk = 0.0415225 k( 19) = ( 0.1176471 0.2716942 0.0000000), wk = 0.0830450 k( 20) = ( 0.1176471 0.3396178 0.0000000), wk = 0.0830450 k( 21) = ( 0.1176471 0.4075414 0.0000000), wk = 0.0830450 k( 22) = ( 0.1176471 0.4754649 0.0000000), wk = 0.0830450 k( 23) = ( 0.1176471 0.5433885 0.0000000), wk = 0.0830450 k( 24) = ( 0.1764706 0.3056560 0.0000000), wk = 0.0415225 k( 25) = ( 0.1764706 0.3735796 0.0000000), wk = 0.0830450 k( 26) = ( 0.1764706 0.4415031 0.0000000), wk = 0.0830450 k( 27) = ( 0.1764706 0.5094267 0.0000000), wk = 0.0830450 k( 28) = ( 0.1764706 0.5773503 0.0000000), wk = 0.0415225 k( 29) = ( 0.2352941 0.4075414 0.0000000), wk = 0.0415225 k( 30) = ( 0.2352941 0.4754649 0.0000000), wk = 0.0830450 k( 31) = ( 0.2352941 0.5433885 0.0000000), wk = 0.0830450 k( 32) = ( 0.2941176 0.5094267 0.0000000), wk = 0.0415225 k( 33) = ( 0.2941176 0.5773503 0.0000000), wk = 0.0415225 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069204 k( 2) = ( 0.0000000 0.0588235 0.0000000), wk = 0.0415225 k( 3) = ( 0.0000000 0.1176471 0.0000000), wk = 0.0415225 k( 4) = ( 0.0000000 0.1764706 0.0000000), wk = 0.0415225 k( 5) = ( 0.0000000 0.2352941 0.0000000), wk = 0.0415225 k( 6) = ( 0.0000000 0.2941176 0.0000000), wk = 0.0415225 k( 7) = ( 0.0000000 0.3529412 0.0000000), wk = 0.0415225 k( 8) = ( 0.0000000 0.4117647 0.0000000), wk = 0.0415225 k( 9) = ( 0.0000000 0.4705882 0.0000000), wk = 0.0415225 k( 10) = ( 0.0588235 0.0588235 0.0000000), wk = 0.0415225 k( 11) = ( 0.0588235 0.1176471 0.0000000), wk = 0.0830450 k( 12) = ( 0.0588235 0.1764706 0.0000000), wk = 0.0830450 k( 13) = ( 0.0588235 0.2352941 0.0000000), wk = 0.0830450 k( 14) = ( 0.0588235 0.2941176 0.0000000), wk = 0.0830450 k( 15) = ( 0.0588235 0.3529412 0.0000000), wk = 0.0830450 k( 16) = ( 0.0588235 0.4117647 0.0000000), wk = 0.0830450 k( 17) = ( 0.0588235 0.4705882 0.0000000), wk = 0.0415225 k( 18) = ( 0.1176471 0.1176471 0.0000000), wk = 0.0415225 k( 19) = ( 0.1176471 0.1764706 0.0000000), wk = 0.0830450 k( 20) = ( 0.1176471 0.2352941 0.0000000), wk = 0.0830450 k( 21) = ( 0.1176471 0.2941176 0.0000000), wk = 0.0830450 k( 22) = ( 0.1176471 0.3529412 0.0000000), wk = 0.0830450 k( 23) = ( 0.1176471 0.4117647 0.0000000), wk = 0.0830450 k( 24) = ( 0.1764706 0.1764706 0.0000000), wk = 0.0415225 k( 25) = ( 0.1764706 0.2352941 0.0000000), wk = 0.0830450 k( 26) = ( 0.1764706 0.2941176 0.0000000), wk = 0.0830450 k( 27) = ( 0.1764706 0.3529412 0.0000000), wk = 0.0830450 k( 28) = ( 0.1764706 0.4117647 0.0000000), wk = 0.0415225 k( 29) = ( 0.2352941 0.2352941 0.0000000), wk = 0.0415225 k( 30) = ( 0.2352941 0.2941176 0.0000000), wk = 0.0830450 k( 31) = ( 0.2352941 0.3529412 0.0000000), wk = 0.0830450 k( 32) = ( 0.2941176 0.2941176 0.0000000), wk = 0.0415225 k( 33) = ( 0.2941176 0.3529412 0.0000000), wk = 0.0415225 Dense grid: 12291 G-vectors FFT dimensions: ( 15, 15, 144) Estimated max dynamical RAM per process > 2.94MB Estimated total allocated dynamical RAM > 5.87MB Check: negative/imaginary core charge= -0.000008 0.000000 The potential is recalculated from file : ./graphene.save/charge-density.dat negative rho (up, down): 5.694E-05 0.000E+00 Starting wfc are 8 randomized atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.6 secs Computing kpt #: 2 total cpu time spent up to now is 0.6 secs Computing kpt #: 3 total cpu time spent up to now is 0.7 secs Computing kpt #: 4 total cpu time spent up to now is 0.8 secs Computing kpt #: 5 total cpu time spent up to now is 0.8 secs Computing kpt #: 6 total cpu time spent up to now is 0.9 secs Computing kpt #: 7 total cpu time spent up to now is 1.0 secs Computing kpt #: 8 total cpu time spent up to now is 1.1 secs Computing kpt #: 9 total cpu time spent up to now is 1.1 secs Computing kpt #: 10 total cpu time spent up to now is 1.2 secs Computing kpt #: 11 total cpu time spent up to now is 1.2 secs Computing kpt #: 12 total cpu time spent up to now is 1.3 secs Computing kpt #: 13 total cpu time spent up to now is 1.3 secs Computing kpt #: 14 total cpu time spent up to now is 1.3 secs Computing kpt #: 15 total cpu time spent up to now is 1.4 secs Computing kpt #: 16 total cpu time spent up to now is 1.4 secs Computing kpt #: 17 total cpu time spent up to now is 1.5 secs Computing kpt #: 18 total cpu time spent up to now is 1.5 secs Computing kpt #: 19 total cpu time spent up to now is 1.5 secs Computing kpt #: 20 total cpu time spent up to now is 1.6 secs Computing kpt #: 21 total cpu time spent up to now is 1.6 secs Computing kpt #: 22 total cpu time spent up to now is 1.7 secs Computing kpt #: 23 total cpu time spent up to now is 1.7 secs Computing kpt #: 24 total cpu time spent up to now is 1.8 secs Computing kpt #: 25 total cpu time spent up to now is 1.8 secs Computing kpt #: 26 total cpu time spent up to now is 1.8 secs Computing kpt #: 27 total cpu time spent up to now is 1.9 secs Computing kpt #: 28 total cpu time spent up to now is 1.9 secs Computing kpt #: 29 total cpu time spent up to now is 1.9 secs Computing kpt #: 30 total cpu time spent up to now is 2.0 secs Computing kpt #: 31 total cpu time spent up to now is 2.0 secs Computing kpt #: 32 total cpu time spent up to now is 2.1 secs Computing kpt #: 33 total cpu time spent up to now is 2.1 secs ethr = 1.00E-04, avg # of iterations = 9.4 total cpu time spent up to now is 2.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1619 PWs) bands (ev): -33.7298 -30.6986 1.9455 3.9731 7.9647 9.2790 10.3116 10.8259 occupation numbers 1.0000 1.0000 0.9969 0.7343 0.0002 0.0000 0.0000 0.0000 k = 0.0000 0.0679 0.0000 ( 1590 PWs) bands (ev): -33.6589 -30.2995 2.2154 4.3798 8.3267 9.4411 9.5242 9.6874 occupation numbers 1.0000 1.0000 0.9929 0.5804 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1358 0.0000 ( 1584 PWs) bands (ev): -33.4755 -29.1038 2.5996 5.5994 6.4916 6.5308 9.6275 10.9120 occupation numbers 1.0000 1.0000 0.9800 0.1435 0.0232 0.0210 0.0000 0.0000 k = 0.0000 0.2038 0.0000 ( 1590 PWs) bands (ev): -33.2604 -27.1171 0.5442 3.1100 6.3327 7.6299 11.6355 12.9520 occupation numbers 1.0000 1.0000 1.0000 0.9361 0.0338 0.0007 0.0000 0.0000 k = 0.0000 0.2717 0.0000 ( 1584 PWs) bands (ev): -33.1250 -24.3507 -2.7376 -0.0943 8.5916 10.4651 14.4611 15.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3396 0.0000 ( 1578 PWs) bands (ev): -33.1624 -20.8272 -5.3778 -2.8081 11.8140 14.0767 18.0959 19.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4075 0.0000 ( 1572 PWs) bands (ev): -33.3791 -16.5974 -7.1150 -4.9078 15.8103 17.2099 19.5417 22.5367 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4755 0.0000 ( 1540 PWs) bands (ev): -33.6681 -11.8158 -8.0621 -6.3324 10.3900 20.5224 24.0277 27.7755 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5434 0.0000 ( 1534 PWs) bands (ev): -33.8691 -8.4511 -7.2758 -7.0511 4.4320 25.7904 30.0485 32.3768 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.5591 0.0000 0.0000 0.0000 k = 0.0588 0.1019 0.0000 ( 1595 PWs) bands (ev): -33.5320 -29.5020 2.5868 5.1930 7.2877 7.3027 9.2422 10.5039 occupation numbers 1.0000 1.0000 0.9806 0.2603 0.0024 0.0023 0.0000 0.0000 k = 0.0588 0.1698 0.0000 ( 1584 PWs) bands (ev): -33.3336 -27.9107 1.6860 4.1724 6.0013 6.8182 10.8330 12.1366 occupation numbers 1.0000 1.0000 0.9987 0.6622 0.0691 0.0099 0.0000 0.0000 k = 0.0588 0.2377 0.0000 ( 1588 PWs) bands (ev): -33.1622 -25.5335 -1.4097 0.9954 7.5871 9.2519 13.2527 14.5828 occupation numbers 1.0000 1.0000 1.0000 0.9999 0.0009 0.0000 0.0000 0.0000 k = 0.0588 0.3057 0.0000 ( 1582 PWs) bands (ev): -33.1250 -22.3864 -4.3362 -1.8479 10.3880 12.4825 16.4832 17.8362 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0588 0.3736 0.0000 ( 1574 PWs) bands (ev): -33.2750 -18.5023 -6.4507 -4.1682 14.0075 16.4100 20.5215 21.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0588 0.4415 0.0000 ( 1554 PWs) bands (ev): -33.5573 -13.9651 -7.7229 -5.8719 14.2090 18.3694 21.6539 25.3639 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0588 0.5094 0.0000 ( 1524 PWs) bands (ev): -33.8264 -9.0945 -8.3399 -6.9110 7.2953 23.4125 27.2133 30.9831 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0023 0.0000 0.0000 0.0000 k = 0.0588 0.5774 0.0000 ( 1532 PWs) bands (ev): -33.9361 -8.5156 -7.2607 -6.0147 3.5048 28.0229 30.7079 33.4135 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.8670 0.0000 0.0000 0.0000 k = 0.1176 0.2038 0.0000 ( 1587 PWs) bands (ev): -33.1816 -25.9285 -0.8456 1.2919 7.2903 8.8471 12.8524 14.1756 occupation numbers 1.0000 1.0000 1.0000 0.9997 0.0024 0.0000 0.0000 0.0000 k = 0.1176 0.2717 0.0000 ( 1580 PWs) bands (ev): -33.1204 -23.1687 -3.6266 -1.4424 9.7053 11.6804 15.6804 17.0268 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1176 0.3396 0.0000 ( 1570 PWs) bands (ev): -33.2267 -19.6537 -5.8802 -3.7793 12.9502 15.2922 19.3160 20.6678 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1176 0.4075 0.0000 ( 1566 PWs) bands (ev): -33.4924 -15.4336 -7.3820 -5.6043 16.9517 18.1444 20.3893 23.7579 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1176 0.4755 0.0000 ( 1533 PWs) bands (ev): -33.8068 -10.6575 -8.2028 -6.8543 11.1812 21.6729 25.1335 29.0011 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1176 0.5434 0.0000 ( 1532 PWs) bands (ev): -34.0167 -8.5360 -7.4925 -6.0940 5.2600 27.0016 31.0483 33.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.2383 0.0000 0.0000 0.0000 k = 0.1765 0.3057 0.0000 ( 1573 PWs) bands (ev): -33.2135 -20.0387 -5.6403 -3.6815 12.6045 14.9046 18.9151 20.2778 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.3736 0.0000 ( 1556 PWs) bands (ev): -33.4637 -16.1764 -7.1509 -5.5103 16.2513 18.8494 22.6085 22.9561 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.4415 0.0000 ( 1542 PWs) bands (ev): -33.8014 -11.6610 -8.0826 -6.8554 15.3492 20.6255 23.7417 27.8018 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.5094 0.0000 ( 1527 PWs) bands (ev): -34.0904 -8.5330 -7.6856 -6.7846 8.7322 25.6962 28.7686 32.8105 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.5774 0.0000 ( 1536 PWs) bands (ev): -34.2037 -8.6556 -7.9714 -3.6161 4.9521 30.6839 30.8230 32.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.3476 0.0000 0.0000 0.0000 k = 0.2353 0.4075 0.0000 ( 1531 PWs) bands (ev): -33.8009 -12.0038 -8.0328 -6.8649 17.7429 20.2763 23.0487 27.4018 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2353 0.4755 0.0000 ( 1539 PWs) bands (ev): -34.1348 -8.5282 -7.7916 -7.2666 12.1146 25.0078 25.8315 30.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2353 0.5434 0.0000 ( 1530 PWs) bands (ev): -34.3422 -8.7172 -8.2783 -2.6050 6.7850 25.2654 30.3970 35.4004 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0108 0.0000 0.0000 0.0000 k = 0.2941 0.5094 0.0000 ( 1516 PWs) bands (ev): -34.3934 -8.7365 -8.3822 -2.4633 8.3036 22.5838 30.0647 34.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 k = 0.2941 0.5774 0.0000 ( 1518 PWs) bands (ev): -34.4909 -8.7635 -8.6139 1.1666 5.0044 21.2355 35.4804 35.9938 occupation numbers 1.0000 1.0000 1.0000 0.9998 0.3277 0.0000 0.0000 0.0000 the Fermi energy is 4.5750 ev Writing output data file graphene.save init_run : 5.48s CPU 0.20s WALL ( 1 calls) electrons : 45.54s CPU 1.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.04s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.21s CPU 0.01s WALL ( 33 calls) wfcinit:wfcr : 5.05s CPU 0.18s WALL ( 33 calls) potinit : 1.58s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 45.52s CPU 1.61s WALL ( 1 calls) v_of_rho : 0.27s CPU 0.01s WALL ( 1 calls) v_h : 0.04s CPU 0.00s WALL ( 1 calls) v_xc : 0.23s CPU 0.01s WALL ( 1 calls) newd : 0.24s CPU 0.01s WALL ( 1 calls) PAW_pot : 0.62s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.01s WALL ( 33 calls) cegterg : 38.97s CPU 1.38s WALL ( 33 calls) Called by sum_band: Called by *egterg: h_psi : 34.78s CPU 1.23s WALL ( 377 calls) s_psi : 0.66s CPU 0.02s WALL ( 377 calls) g_psi : 0.38s CPU 0.01s WALL ( 311 calls) cdiaghg : 2.04s CPU 0.07s WALL ( 344 calls) cegterg:over : 1.47s CPU 0.06s WALL ( 311 calls) cegterg:upda : 1.19s CPU 0.04s WALL ( 311 calls) cegterg:last : 0.48s CPU 0.02s WALL ( 66 calls) Called by h_psi: h_psi:pot : 34.12s CPU 1.21s WALL ( 377 calls) h_psi:calbec : 1.40s CPU 0.05s WALL ( 377 calls) vloc_psi : 31.04s CPU 1.09s WALL ( 377 calls) add_vuspsi : 0.78s CPU 0.03s WALL ( 377 calls) General routines calbec : 0.95s CPU 0.04s WALL ( 377 calls) fft : 0.62s CPU 0.03s WALL ( 12 calls) fftw : 20.44s CPU 0.72s WALL ( 3930 calls) davcio : 0.20s CPU 0.01s WALL ( 66 calls) Parallel routines fft_scatter : 7.54s CPU 0.27s WALL ( 3942 calls) PAW routines PAW_pot : 0.62s CPU 0.03s WALL ( 1 calls) PWSCF : 59.21s CPU 2.72s WALL This run was terminated on: 15:42:29 21May2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=