Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:30 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 21 6 1455 585 96 Max 40 22 7 1460 596 103 Sum 1433 777 241 52503 21273 3567 bravais-lattice index = 14 lattice parameter (alat) = 7.4776 a.u. unit-cell volume = 539.8393 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.477646 celldm(2)= 1.000000 celldm(3)= 1.291130 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) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.291130 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.774516 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 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 N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1549031), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3098062), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1549031), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.3098062), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1549031), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.3098062), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1549031), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3098062), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.1666667 0.1549031), wk = 0.0222222 k( 15) = ( 0.1666667 0.1666667 0.3098062), wk = 0.0222222 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0222222 k( 17) = ( 0.1666667 0.3333333 0.1549031), wk = 0.0444444 k( 18) = ( 0.1666667 0.3333333 0.3098062), wk = 0.0444444 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1549031), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.3098062), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 23) = ( 0.3333333 0.3333333 0.1549031), wk = 0.0222222 k( 24) = ( 0.3333333 0.3333333 0.3098062), wk = 0.0222222 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1549031), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.3098062), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1549031), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3098062), wk = 0.0111111 k( 31) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0111111 k( 32) = ( -0.1666667 0.1666667 -0.1549031), wk = 0.0222222 k( 33) = ( -0.1666667 0.1666667 -0.3098062), wk = 0.0222222 k( 34) = ( -0.1666667 0.3333333 -0.0000000), wk = 0.0222222 k( 35) = ( -0.1666667 0.3333333 -0.1549031), wk = 0.0444444 k( 36) = ( -0.1666667 0.3333333 -0.3098062), wk = 0.0444444 k( 37) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( -0.3333333 0.3333333 -0.1549031), wk = 0.0222222 k( 39) = ( -0.3333333 0.3333333 -0.3098062), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0222222 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0444444 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0444444 k( 19) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 23) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 24) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 k( 31) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0111111 k( 32) = ( -0.1666667 0.1666667 -0.2000000), wk = 0.0222222 k( 33) = ( -0.1666667 0.1666667 -0.4000000), wk = 0.0222222 k( 34) = ( -0.1666667 0.3333333 -0.0000000), wk = 0.0222222 k( 35) = ( -0.1666667 0.3333333 -0.2000000), wk = 0.0444444 k( 36) = ( -0.1666667 0.3333333 -0.4000000), wk = 0.0444444 k( 37) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( -0.3333333 0.3333333 -0.2000000), wk = 0.0222222 k( 39) = ( -0.3333333 0.3333333 -0.4000000), wk = 0.0222222 Dense grid: 52503 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 21273 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 158, 28) NL pseudopotentials 0.07 Mb ( 79, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1460) G-vector shells 0.01 Mb ( 716) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 158, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 56, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 19.99997, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 0.9 secs per-process dynamical memory: 8.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 2.1 secs total energy = -81.72690084 Ry Harris-Foulkes estimate = -81.96061836 Ry estimated scf accuracy < 0.37505016 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 2.0 total cpu time spent up to now is 3.4 secs total energy = -81.79871727 Ry Harris-Foulkes estimate = -81.81295953 Ry estimated scf accuracy < 0.02544420 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 2.0 total cpu time spent up to now is 4.6 secs total energy = -81.80296134 Ry Harris-Foulkes estimate = -81.80334556 Ry estimated scf accuracy < 0.00094842 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-06, avg # of iterations = 1.8 total cpu time spent up to now is 5.6 secs total energy = -81.80303871 Ry Harris-Foulkes estimate = -81.80303842 Ry estimated scf accuracy < 0.00000342 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6.9 secs total energy = -81.80304040 Ry Harris-Foulkes estimate = -81.80304039 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 8.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -24.0262 -24.0262 -23.9444 -23.9444 -8.0259 -8.0259 -8.0244 -8.0244 -7.3881 -7.3881 -6.7117 -6.7117 -6.7094 -6.7094 -6.6007 -6.6007 -6.1786 -6.1786 -5.1514 -5.1514 2.2340 2.2340 3.3584 3.3584 3.7629 3.7629 3.7630 3.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1549 ( 2640 PWs) bands (ev): -24.0183 -24.0183 -23.9521 -23.9521 -8.0174 -8.0174 -8.0162 -8.0162 -7.3632 -7.3632 -6.8198 -6.8198 -6.7214 -6.7214 -6.7202 -6.7202 -5.9362 -5.9362 -5.1976 -5.1976 2.3289 2.3289 3.2360 3.2360 3.7569 3.7569 3.7569 3.7569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3098 ( 2660 PWs) bands (ev): -23.9977 -23.9977 -23.9724 -23.9724 -8.0032 -8.0032 -8.0027 -8.0027 -7.2735 -7.2735 -7.0916 -7.0916 -6.7386 -6.7386 -6.7381 -6.7381 -5.6020 -5.6020 -5.3455 -5.3455 2.5880 2.5880 2.9329 2.9329 3.7472 3.7472 3.7473 3.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2640 PWs) bands (ev): -24.0172 -24.0172 -23.9463 -23.9463 -8.1123 -8.1123 -8.1000 -8.1000 -7.3276 -7.3276 -6.8816 -6.8816 -6.7538 -6.7538 -6.6433 -6.6433 -5.8875 -5.8875 -5.1180 -5.1180 2.4698 2.4698 3.4710 3.4710 3.6937 3.6937 3.7056 3.7056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1549 ( 2647 PWs) bands (ev): -24.0103 -24.0103 -23.9529 -23.9529 -8.1165 -8.1165 -8.1031 -8.1031 -7.2926 -7.2926 -6.9574 -6.9574 -6.7586 -6.7586 -6.6662 -6.6662 -5.7680 -5.7680 -5.1645 -5.1645 2.5464 2.5464 3.3220 3.3220 3.6972 3.6972 3.7216 3.7216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3098 ( 2653 PWs) bands (ev): -23.9924 -23.9924 -23.9704 -23.9704 -8.1194 -8.1194 -8.1120 -8.1120 -7.2046 -7.2046 -7.0887 -7.0887 -6.7561 -6.7561 -6.7193 -6.7193 -5.5265 -5.5265 -5.3050 -5.3050 2.7556 2.7556 3.0408 3.0408 3.6930 3.6930 3.7133 3.7133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2646 PWs) bands (ev): -23.9951 -23.9951 -23.9540 -23.9540 -8.2793 -8.2793 -8.2657 -8.2657 -7.1666 -7.1666 -6.9758 -6.9758 -6.8426 -6.8426 -6.7685 -6.7685 -5.4893 -5.4893 -5.1037 -5.1037 3.0169 3.0169 3.5647 3.5647 3.5843 3.5843 3.6338 3.6338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1549 ( 2653 PWs) bands (ev): -23.9910 -23.9910 -23.9578 -23.9578 -8.2965 -8.2965 -8.2829 -8.2829 -7.1374 -7.1374 -7.0209 -7.0209 -6.8246 -6.8246 -6.7206 -6.7206 -5.4673 -5.4673 -5.1465 -5.1465 3.0035 3.0035 3.3329 3.3329 3.6223 3.6223 3.7777 3.7777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3098 ( 2667 PWs) bands (ev): -23.9805 -23.9805 -23.9678 -23.9678 -8.3200 -8.3200 -8.3133 -8.3133 -7.0953 -7.0953 -7.0664 -7.0664 -6.7638 -6.7638 -6.7027 -6.7027 -5.3859 -5.3859 -5.2579 -5.2579 3.0081 3.0081 3.1119 3.1119 3.7155 3.7155 3.7992 3.7992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2672 PWs) bands (ev): -23.9710 -23.9710 -23.9709 -23.9709 -8.3552 -8.3552 -8.3552 -8.3552 -6.9601 -6.9601 -6.9601 -6.9601 -6.9308 -6.9308 -6.9308 -6.9308 -5.2166 -5.2166 -5.2166 -5.2166 3.5001 3.5001 3.5001 3.5001 3.5172 3.5172 3.5172 3.5172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1549 ( 2668 PWs) bands (ev): -23.9708 -23.9708 -23.9707 -23.9707 -8.3764 -8.3764 -8.3758 -8.3758 -7.0263 -7.0263 -7.0166 -7.0166 -6.8316 -6.8316 -6.8223 -6.8223 -5.2415 -5.2415 -5.2412 -5.2412 3.2378 3.2378 3.2451 3.2451 3.7413 3.7413 3.7508 3.7508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3098 ( 2660 PWs) bands (ev): -23.9704 -23.9704 -23.9704 -23.9704 -8.4089 -8.4089 -8.4080 -8.4080 -7.0558 -7.0558 -7.0461 -7.0461 -6.7323 -6.7323 -6.7232 -6.7232 -5.2840 -5.2840 -5.2837 -5.2837 3.0613 3.0613 3.0679 3.0679 3.8707 3.8707 3.8806 3.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2653 PWs) bands (ev): -24.0089 -24.0089 -23.9474 -23.9474 -8.1887 -8.1887 -8.1652 -8.1652 -7.2727 -7.2727 -6.9698 -6.9698 -6.8123 -6.8123 -6.6777 -6.6777 -5.6907 -5.6907 -5.0799 -5.0799 2.7027 2.7027 3.5986 3.5986 3.6196 3.6196 3.6468 3.6468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1549 ( 2660 PWs) bands (ev): -24.0029 -24.0029 -23.9532 -23.9532 -8.2078 -8.2078 -8.1533 -8.1533 -7.2718 -7.2718 -6.9860 -6.9860 -6.8278 -6.8278 -6.6770 -6.6770 -5.6138 -5.6138 -5.1240 -5.1240 2.7608 2.7608 3.4130 3.4130 3.6012 3.6012 3.7382 3.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3098 ( 2651 PWs) bands (ev): -23.9873 -23.9873 -23.9683 -23.9683 -8.2372 -8.2372 -8.1333 -8.1333 -7.2880 -7.2880 -6.9792 -6.9792 -6.8534 -6.8534 -6.6909 -6.6909 -5.4368 -5.4368 -5.2497 -5.2497 2.9080 2.9080 3.1958 3.1958 3.5316 3.5316 3.7929 3.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2660 PWs) bands (ev): -23.9888 -23.9888 -23.9532 -23.9532 -8.3367 -8.3367 -8.3139 -8.3139 -7.1278 -7.1278 -7.0338 -7.0338 -6.9055 -6.9055 -6.7813 -6.7813 -5.3709 -5.3709 -5.0535 -5.0535 3.2436 3.2436 3.4853 3.4853 3.5150 3.5150 3.8050 3.8050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1549 ( 2662 PWs) bands (ev): -23.9852 -23.9852 -23.9564 -23.9564 -8.3532 -8.3532 -8.3091 -8.3091 -7.1894 -7.1894 -6.9970 -6.9970 -6.8976 -6.8976 -6.7498 -6.7498 -5.3473 -5.3473 -5.0880 -5.0880 3.1779 3.1779 3.3871 3.3871 3.5741 3.5741 3.8635 3.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3098 ( 2661 PWs) bands (ev): -23.9761 -23.9761 -23.9651 -23.9651 -8.3794 -8.3794 -8.3016 -8.3016 -7.2441 -7.2441 -7.0061 -7.0061 -6.8431 -6.8431 -6.7180 -6.7180 -5.2783 -5.2783 -5.1740 -5.1740 3.1068 3.1068 3.2519 3.2519 3.6658 3.6658 3.9058 3.9058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2676 PWs) bands (ev): -23.9674 -23.9674 -23.9674 -23.9674 -8.4005 -8.4005 -8.4005 -8.4005 -6.9914 -6.9914 -6.9914 -6.9914 -6.9434 -6.9434 -6.9434 -6.9434 -5.1432 -5.1432 -5.1432 -5.1432 3.4350 3.4350 3.4350 3.4350 3.7141 3.7141 3.7141 3.7141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1549 ( 2666 PWs) bands (ev): -23.9672 -23.9672 -23.9672 -23.9672 -8.4080 -8.4080 -8.4074 -8.4074 -7.0730 -7.0730 -7.0645 -7.0645 -6.8547 -6.8547 -6.8466 -6.8466 -5.1565 -5.1565 -5.1564 -5.1564 3.2929 3.2929 3.2989 3.2989 3.8322 3.8322 3.8401 3.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3098 ( 2660 PWs) bands (ev): -23.9669 -23.9669 -23.9669 -23.9669 -8.4198 -8.4198 -8.4189 -8.4189 -7.1239 -7.1239 -7.1151 -7.1151 -6.7789 -6.7789 -6.7705 -6.7705 -5.1782 -5.1782 -5.1780 -5.1780 3.1522 3.1522 3.1583 3.1583 3.9449 3.9449 3.9540 3.9540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2687 PWs) bands (ev): -23.9742 -23.9742 -23.9536 -23.9536 -8.4509 -8.4509 -8.4299 -8.4299 -7.0897 -7.0897 -7.0289 -7.0289 -7.0004 -7.0004 -6.8270 -6.8270 -5.1680 -5.1680 -4.9960 -4.9960 3.3397 3.3397 3.3668 3.3668 3.7664 3.7664 4.1332 4.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1549 ( 2667 PWs) bands (ev): -23.9721 -23.9721 -23.9554 -23.9554 -8.4506 -8.4506 -8.4109 -8.4109 -7.2008 -7.2008 -7.0272 -7.0272 -6.9376 -6.9376 -6.8194 -6.8194 -5.1469 -5.1469 -5.0109 -5.0109 3.2851 3.2851 3.3362 3.3362 3.8420 3.8420 4.1329 4.1329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3098 ( 2660 PWs) bands (ev): -23.9667 -23.9667 -23.9603 -23.9603 -8.4504 -8.4504 -8.3786 -8.3786 -7.2893 -7.2893 -7.0714 -7.0714 -6.8977 -6.8977 -6.7916 -6.7916 -5.1019 -5.1019 -5.0467 -5.0467 3.2199 3.2199 3.2887 3.2887 3.9456 3.9456 4.1279 4.1279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2678 PWs) bands (ev): -23.9603 -23.9603 -23.9603 -23.9603 -8.5011 -8.5011 -8.5011 -8.5011 -7.0668 -7.0668 -7.0668 -7.0668 -6.9143 -6.9143 -6.9143 -6.9143 -5.0304 -5.0304 -5.0304 -5.0304 3.2814 3.2814 3.2814 3.2814 4.1758 4.1758 4.1758 4.1758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1549 ( 2666 PWs) bands (ev): -23.9602 -23.9602 -23.9602 -23.9602 -8.4868 -8.4868 -8.4865 -8.4865 -7.1228 -7.1228 -7.1174 -7.1174 -6.8935 -6.8935 -6.8883 -6.8883 -5.0237 -5.0237 -5.0236 -5.0236 3.2639 3.2639 3.2659 3.2659 4.1964 4.1964 4.1995 4.1995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3098 ( 2668 PWs) bands (ev): -23.9599 -23.9599 -23.9599 -23.9599 -8.4627 -8.4627 -8.4621 -8.4621 -7.1898 -7.1898 -7.1832 -7.1832 -6.8773 -6.8773 -6.8709 -6.8709 -5.0126 -5.0126 -5.0126 -5.0126 3.2388 3.2388 3.2418 3.2418 4.2290 4.2290 4.2338 4.2338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2656 PWs) bands (ev): -23.9568 -23.9568 -23.9568 -23.9568 -8.5551 -8.5551 -8.5551 -8.5551 -7.0893 -7.0893 -7.0893 -7.0893 -6.8993 -6.8993 -6.8993 -6.8993 -4.9869 -4.9869 -4.9869 -4.9869 3.2059 3.2059 3.2059 3.2059 4.4315 4.4315 4.4315 4.4315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1549 ( 2628 PWs) bands (ev): -23.9566 -23.9566 -23.9566 -23.9566 -8.5327 -8.5327 -8.5327 -8.5327 -7.1212 -7.1212 -7.1212 -7.1212 -6.9164 -6.9164 -6.9164 -6.9164 -4.9707 -4.9707 -4.9707 -4.9707 3.2213 3.2213 3.2213 3.2213 4.4323 4.4323 4.4323 4.4323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3098 ( 2664 PWs) bands (ev): -23.9564 -23.9564 -23.9564 -23.9564 -8.4943 -8.4943 -8.4943 -8.4943 -7.1751 -7.1751 -7.1751 -7.1751 -6.9434 -6.9434 -6.9434 -6.9434 -4.9458 -4.9458 -4.9458 -4.9458 3.2455 3.2455 3.2456 3.2456 4.4329 4.4329 4.4329 4.4329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.0000 ( 2653 PWs) bands (ev): -24.0089 -24.0089 -23.9474 -23.9474 -8.1887 -8.1887 -8.1652 -8.1652 -7.2727 -7.2727 -6.9698 -6.9698 -6.8123 -6.8123 -6.6777 -6.6777 -5.6907 -5.6907 -5.0799 -5.0799 2.7027 2.7027 3.5986 3.5986 3.6196 3.6196 3.6468 3.6468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667-0.1549 ( 2660 PWs) bands (ev): -24.0029 -24.0029 -23.9532 -23.9532 -8.2078 -8.2078 -8.1533 -8.1533 -7.2718 -7.2718 -6.9860 -6.9860 -6.8278 -6.8278 -6.6770 -6.6770 -5.6137 -5.6137 -5.1240 -5.1240 2.7608 2.7608 3.4130 3.4130 3.6012 3.6012 3.7382 3.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667-0.3098 ( 2651 PWs) bands (ev): -23.9873 -23.9873 -23.9683 -23.9683 -8.2372 -8.2372 -8.1333 -8.1333 -7.2880 -7.2880 -6.9792 -6.9792 -6.8534 -6.8534 -6.6909 -6.6909 -5.4368 -5.4368 -5.2497 -5.2497 2.9080 2.9080 3.1958 3.1958 3.5316 3.5316 3.7929 3.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3333-0.0000 ( 2660 PWs) bands (ev): -23.9888 -23.9888 -23.9532 -23.9532 -8.3367 -8.3367 -8.3139 -8.3139 -7.1278 -7.1278 -7.0338 -7.0338 -6.9055 -6.9055 -6.7813 -6.7813 -5.3709 -5.3709 -5.0535 -5.0535 3.2436 3.2436 3.4853 3.4853 3.5150 3.5150 3.8050 3.8050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3333-0.1549 ( 2662 PWs) bands (ev): -23.9852 -23.9852 -23.9564 -23.9564 -8.3532 -8.3532 -8.3091 -8.3091 -7.1894 -7.1894 -6.9970 -6.9970 -6.8976 -6.8976 -6.7498 -6.7498 -5.3473 -5.3473 -5.0880 -5.0880 3.1779 3.1779 3.3871 3.3871 3.5741 3.5741 3.8635 3.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3333-0.3098 ( 2661 PWs) bands (ev): -23.9761 -23.9761 -23.9651 -23.9651 -8.3794 -8.3794 -8.3016 -8.3016 -7.2441 -7.2441 -7.0061 -7.0061 -6.8431 -6.8431 -6.7180 -6.7180 -5.2783 -5.2783 -5.1740 -5.1740 3.1068 3.1068 3.2519 3.2519 3.6658 3.6658 3.9058 3.9058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.0000 ( 2687 PWs) bands (ev): -23.9742 -23.9742 -23.9536 -23.9536 -8.4509 -8.4509 -8.4299 -8.4299 -7.0897 -7.0897 -7.0289 -7.0289 -7.0004 -7.0004 -6.8270 -6.8270 -5.1680 -5.1680 -4.9960 -4.9960 3.3397 3.3397 3.3668 3.3668 3.7664 3.7664 4.1332 4.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333-0.1549 ( 2667 PWs) bands (ev): -23.9721 -23.9721 -23.9554 -23.9554 -8.4506 -8.4506 -8.4109 -8.4109 -7.2008 -7.2008 -7.0272 -7.0272 -6.9376 -6.9376 -6.8194 -6.8194 -5.1469 -5.1469 -5.0109 -5.0109 3.2851 3.2851 3.3362 3.3362 3.8420 3.8420 4.1329 4.1329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333-0.3098 ( 2660 PWs) bands (ev): -23.9667 -23.9667 -23.9603 -23.9603 -8.4504 -8.4504 -8.3786 -8.3786 -7.2893 -7.2893 -7.0714 -7.0714 -6.8977 -6.8977 -6.7916 -6.7916 -5.1019 -5.1019 -5.0467 -5.0467 3.2199 3.2199 3.2887 3.2887 3.9456 3.9456 4.1279 4.1279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.6682 ev ! total energy = -81.80304040 Ry Harris-Foulkes estimate = -81.80304040 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -56.36994497 Ry hartree contribution = 33.72735727 Ry xc contribution = -22.49086114 Ry ewald contribution = -36.66959157 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file N2.save init_run : 0.46s CPU 0.54s WALL ( 1 calls) electrons : 6.92s CPU 7.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.35s CPU 0.39s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.97s CPU 6.18s WALL ( 6 calls) sum_band : 0.87s CPU 0.88s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.02s CPU 0.03s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 507 calls) cegterg : 5.83s CPU 5.98s WALL ( 234 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 234 calls) addusdens : 0.01s CPU 0.02s WALL ( 6 calls) Called by *egterg: h_psi : 3.87s CPU 4.08s WALL ( 772 calls) s_psi : 0.09s CPU 0.09s WALL ( 772 calls) g_psi : 0.03s CPU 0.01s WALL ( 499 calls) cdiaghg : 1.65s CPU 1.66s WALL ( 733 calls) cegterg:over : 0.18s CPU 0.17s WALL ( 499 calls) cegterg:upda : 0.12s CPU 0.12s WALL ( 499 calls) cegterg:last : 0.06s CPU 0.06s WALL ( 234 calls) cdiaghg:chol : 0.11s CPU 0.10s WALL ( 733 calls) cdiaghg:inve : 0.02s CPU 0.02s WALL ( 733 calls) cdiaghg:para : 0.10s CPU 0.12s WALL ( 1466 calls) Called by h_psi: h_psi:vloc : 3.67s CPU 3.81s WALL ( 772 calls) h_psi:vnl : 0.19s CPU 0.27s WALL ( 772 calls) add_vuspsi : 0.11s CPU 0.11s WALL ( 772 calls) General routines calbec : 0.14s CPU 0.20s WALL ( 1006 calls) fft : 0.07s CPU 0.04s WALL ( 201 calls) ffts : 0.00s CPU 0.01s WALL ( 52 calls) fftw : 4.02s CPU 4.14s WALL ( 86396 calls) interpolate : 0.03s CPU 0.02s WALL ( 52 calls) Parallel routines fft_scatter : 2.13s CPU 2.13s WALL ( 86649 calls) PWSCF : 8.51s CPU 9.73s WALL This run was terminated on: 20:55:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=