Program PWSCF v.5.1.1 starts on 6Nov2015 at 3:53:14 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 39 11 1293 1293 199 Max 40 40 12 1300 1300 202 Sum 1893 1893 553 62213 62213 9627 bravais-lattice index = 14 lattice parameter (alat) = 7.6171 a.u. unit-cell volume = 441.9438 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.617089 celldm(2)= 1.000000 celldm(3)= 1.000000 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) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 PseudoPot. # 2 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 PseudoPot. # 3 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops. (no 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 ) ( 0 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 ) ( 0 -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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 62213 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 352, 48) NL pseudopotentials 0.34 Mb ( 176, 126) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1295) G-vector shells 0.00 Mb ( 329) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 352, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.18 Mb ( 126, 2, 48) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 39.98152, renormalised to 40.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 42.2 secs per-process dynamical memory: 29.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 51.2 secs total energy = -201.75246697 Ry Harris-Foulkes estimate = -202.17279239 Ry estimated scf accuracy < 1.05166219 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 3.1 total cpu time spent up to now is 57.9 secs total energy = -201.88880391 Ry Harris-Foulkes estimate = -201.92190843 Ry estimated scf accuracy < 0.10021106 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 4.7 total cpu time spent up to now is 66.8 secs total energy = -201.93945232 Ry Harris-Foulkes estimate = -201.95322470 Ry estimated scf accuracy < 0.03263243 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.16E-05, avg # of iterations = 3.6 total cpu time spent up to now is 74.3 secs total energy = -201.95112011 Ry Harris-Foulkes estimate = -201.95218074 Ry estimated scf accuracy < 0.01553747 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 2.6 total cpu time spent up to now is 80.2 secs total energy = -201.94570713 Ry Harris-Foulkes estimate = -201.95193947 Ry estimated scf accuracy < 0.01001041 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 3.9 total cpu time spent up to now is 88.4 secs total energy = -201.94905401 Ry Harris-Foulkes estimate = -201.95070014 Ry estimated scf accuracy < 0.00366833 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 93.7 secs total energy = -201.94883038 Ry Harris-Foulkes estimate = -201.94930180 Ry estimated scf accuracy < 0.00072170 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 4.2 total cpu time spent up to now is 103.4 secs total energy = -201.94965748 Ry Harris-Foulkes estimate = -201.94997251 Ry estimated scf accuracy < 0.00118230 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 1.0 total cpu time spent up to now is 108.3 secs total energy = -201.94956121 Ry Harris-Foulkes estimate = -201.94968610 Ry estimated scf accuracy < 0.00052707 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 2.1 total cpu time spent up to now is 114.3 secs total energy = -201.94961738 Ry Harris-Foulkes estimate = -201.94964115 Ry estimated scf accuracy < 0.00005983 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 3.7 total cpu time spent up to now is 120.7 secs total energy = -201.94962496 Ry Harris-Foulkes estimate = -201.94962762 Ry estimated scf accuracy < 0.00000359 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-09, avg # of iterations = 4.0 total cpu time spent up to now is 129.7 secs total energy = -201.94962999 Ry Harris-Foulkes estimate = -201.94963250 Ry estimated scf accuracy < 0.00000962 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 134.6 secs total energy = -201.94962779 Ry Harris-Foulkes estimate = -201.94963016 Ry estimated scf accuracy < 0.00000476 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-09, avg # of iterations = 3.7 total cpu time spent up to now is 142.5 secs total energy = -201.94962956 Ry Harris-Foulkes estimate = -201.94962983 Ry estimated scf accuracy < 0.00000054 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 3.2 total cpu time spent up to now is 148.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -38.6520 -38.6520 -38.5478 -38.5478 -38.5478 -38.5478 -38.5478 -38.5478 -16.4067 -16.4067 -12.2855 -12.2855 -12.2848 -12.2848 -12.2848 -12.2848 -3.9509 -3.9509 -0.7022 -0.7022 -0.7022 -0.7022 -0.6961 -0.6961 0.8270 0.8270 0.8270 0.8270 4.2914 4.2914 4.3078 4.3078 4.3078 4.3078 4.4230 4.4230 4.4580 4.4580 4.4580 4.4580 10.2113 10.2113 14.7891 14.7891 15.3389 15.3394 15.3414 15.3414 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 ( 7841 PWs) bands (ev): -38.6470 -38.6470 -38.5526 -38.5526 -38.5477 -38.5477 -38.5477 -38.5477 -16.3786 -16.3786 -12.3819 -12.3819 -12.2899 -12.2899 -12.2895 -12.2895 -3.8091 -3.8091 -0.8193 -0.8193 -0.7245 -0.7245 -0.7202 -0.7202 0.9569 0.9569 1.0621 1.0621 4.0618 4.0618 4.1832 4.1832 4.2055 4.2055 4.2116 4.2116 4.6156 4.6156 4.6303 4.6303 10.4852 10.4852 14.4986 14.4986 15.3944 15.3944 15.3961 15.3962 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 ( 7796 PWs) bands (ev): -38.6350 -38.6350 -38.5639 -38.5639 -38.5474 -38.5474 -38.5474 -38.5474 -16.3195 -16.3195 -12.5724 -12.5724 -12.2992 -12.2992 -12.2988 -12.2988 -3.5158 -3.5158 -1.0751 -1.0751 -0.7659 -0.7659 -0.7616 -0.7616 1.2857 1.2857 1.7219 1.7219 3.5230 3.5230 3.5528 3.5528 4.0638 4.0638 4.0828 4.0828 4.8861 4.8861 4.8963 4.8963 11.0687 11.0687 14.2424 14.2424 15.4250 15.4250 15.5083 15.5083 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5000 ( 7856 PWs) bands (ev): -38.6273 -38.6273 -38.5714 -38.5714 -38.5473 -38.5473 -38.5473 -38.5473 -16.2884 -16.2884 -12.6665 -12.6665 -12.3039 -12.3039 -12.3034 -12.3034 -3.3592 -3.3592 -1.2167 -1.2167 -0.7851 -0.7851 -0.7808 -0.7808 1.5183 1.5183 2.5985 2.5985 2.6855 2.6855 3.1903 3.1903 4.0101 4.0101 4.0295 4.0295 5.0142 5.0142 5.0231 5.0231 11.3862 11.3862 14.2803 14.2803 15.0034 15.0034 15.5680 15.5686 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 ( 7805 PWs) bands (ev): -38.6423 -38.6423 -38.5529 -38.5529 -38.5513 -38.5513 -38.5478 -38.5478 -16.3508 -16.3508 -12.3895 -12.3895 -12.3781 -12.3780 -12.2967 -12.2966 -3.6763 -3.6762 -0.9080 -0.9055 -0.7651 -0.7650 -0.7588 -0.7548 1.1483 1.1486 1.2201 1.2208 3.8630 3.8753 4.0060 4.0224 4.1747 4.1797 4.3203 4.3255 4.5144 4.5157 4.7762 4.7786 10.6644 10.6656 14.4383 14.4388 15.1163 15.1177 15.2739 15.2746 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 ( 7788 PWs) bands (ev): -38.6311 -38.6311 -38.5628 -38.5628 -38.5509 -38.5509 -38.5482 -38.5482 -16.2924 -16.2924 -12.5694 -12.5694 -12.3870 -12.3869 -12.3110 -12.3110 -3.4042 -3.4041 -1.1296 -1.1265 -0.8276 -0.8234 -0.8069 -0.8045 1.4819 1.4822 1.8127 1.8136 3.3643 3.3710 3.6560 3.6647 4.0751 4.0877 4.1194 4.1333 4.7459 4.7477 5.0109 5.0136 11.0394 11.0420 14.3272 14.3290 14.9310 14.9343 15.3701 15.3714 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5000 ( 7806 PWs) bands (ev): -38.6240 -38.6240 -38.5697 -38.5697 -38.5503 -38.5503 -38.5485 -38.5485 -16.2617 -16.2617 -12.6611 -12.6610 -12.3885 -12.3885 -12.3185 -12.3184 -3.2611 -3.2609 -1.2533 -1.2499 -0.8573 -0.8532 -0.8236 -0.8228 1.6929 1.6931 2.6014 2.6027 2.6648 2.6653 3.3877 3.3912 4.0068 4.0074 4.0322 4.0355 4.9030 4.9044 5.1232 5.1256 11.2318 11.2352 14.3979 14.4011 14.8606 14.8640 15.3119 15.3155 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 ( 7814 PWs) bands (ev): -38.6219 -38.6219 -38.5612 -38.5612 -38.5583 -38.5583 -38.5503 -38.5503 -16.2355 -16.2355 -12.5676 -12.5675 -12.5556 -12.5556 -12.3364 -12.3363 -3.1829 -3.1828 -1.2758 -1.2730 -0.8933 -0.8911 -0.8852 -0.8835 1.9430 1.9434 2.0735 2.0752 3.0368 3.0430 3.6496 3.6601 4.0233 4.0293 4.4158 4.4161 4.4359 4.4421 5.2543 5.2569 10.9094 10.9128 14.4651 14.4693 14.8851 14.8859 15.2567 15.2569 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.5000 ( 7808 PWs) bands (ev): -38.6162 -38.6162 -38.5654 -38.5654 -38.5574 -38.5574 -38.5522 -38.5522 -16.2055 -16.2055 -12.6482 -12.6482 -12.5568 -12.5568 -12.3499 -12.3498 -3.0720 -3.0717 -1.3598 -1.3572 -0.9307 -0.9277 -0.9032 -0.9024 2.1230 2.1234 2.5795 2.5824 2.6439 2.6440 3.5574 3.5640 3.9710 3.9749 4.2284 4.2294 4.6491 4.6519 5.3735 5.3755 10.8052 10.8081 14.7474 14.7519 14.8669 14.8693 15.4127 15.4143 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000-0.5000 ( 7788 PWs) bands (ev): -38.6116 -38.6116 -38.5617 -38.5617 -38.5617 -38.5617 -38.5554 -38.5554 -16.1761 -16.1761 -12.6407 -12.6407 -12.6404 -12.6404 -12.3668 -12.3668 -2.9808 -2.9808 -1.4226 -1.4226 -0.9445 -0.9445 -0.9408 -0.9408 2.4628 2.4628 2.5709 2.5709 2.5862 2.5862 3.4962 3.4962 3.9028 3.9028 4.4897 4.4897 4.4979 4.4979 5.5072 5.5072 10.5402 10.5402 15.1962 15.1962 15.1968 15.1968 15.4344 15.4344 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 ( 7763 PWs) bands (ev): -38.6379 -38.6379 -38.5534 -38.5534 -38.5511 -38.5511 -38.5511 -38.5511 -16.3233 -16.3233 -12.3994 -12.3994 -12.3822 -12.3822 -12.3819 -12.3818 -3.5559 -3.5559 -0.9626 -0.9626 -0.8197 -0.8184 -0.8140 -0.8140 1.3505 1.3505 1.3532 1.3545 3.7075 3.7075 3.9920 3.9920 4.0032 4.0051 4.5368 4.5368 4.6490 4.6490 4.6658 4.6687 10.7448 10.7448 14.5439 14.5439 14.8931 14.8931 14.8975 14.8994 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 ( 7796 PWs) bands (ev): -38.6275 -38.6275 -38.5620 -38.5620 -38.5520 -38.5520 -38.5508 -38.5508 -16.2657 -16.2657 -12.5685 -12.5684 -12.4015 -12.4015 -12.3901 -12.3900 -3.3129 -3.3127 -1.1491 -1.1458 -0.9107 -0.9099 -0.8668 -0.8637 1.6578 1.6585 1.9160 1.9168 3.2553 3.2559 3.7320 3.7321 4.0087 4.0100 4.3356 4.3376 4.8579 4.8601 4.9154 4.9160 10.9514 10.9535 14.3904 14.3905 14.5285 14.5311 15.0616 15.0638 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5000 ( 7798 PWs) bands (ev): -38.6209 -38.6209 -38.5683 -38.5683 -38.5519 -38.5519 -38.5507 -38.5507 -16.2354 -16.2354 -12.6574 -12.6573 -12.4061 -12.4061 -12.3941 -12.3940 -3.1875 -3.1872 -1.2587 -1.2547 -0.9532 -0.9525 -0.8799 -0.8763 1.8515 1.8522 2.5892 2.5983 2.6928 2.7037 3.5487 3.5491 3.9307 3.9307 4.2223 4.2239 4.9746 4.9770 5.0685 5.0690 11.0787 11.0819 14.2985 14.2991 14.3974 14.4008 15.2291 15.2325 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 ( 7806 PWs) bands (ev): -38.6192 -38.6192 -38.5611 -38.5611 -38.5581 -38.5581 -38.5527 -38.5527 -16.2099 -16.2099 -12.5711 -12.5711 -12.5586 -12.5585 -12.4142 -12.4141 -3.1359 -3.1358 -1.2539 -1.2513 -0.9947 -0.9921 -0.9817 -0.9807 2.0671 2.0684 2.1964 2.1980 2.9846 2.9860 3.7916 3.7961 4.0136 4.0167 4.6056 4.6057 4.6209 4.6229 5.1706 5.1731 10.7991 10.8014 13.9764 13.9788 14.5029 14.5032 14.9112 14.9124 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.5000 ( 7790 PWs) bands (ev): -38.6140 -38.6140 -38.5647 -38.5647 -38.5578 -38.5578 -38.5539 -38.5539 -16.1805 -16.1805 -12.6485 -12.6484 -12.5626 -12.5625 -12.4244 -12.4243 -3.0494 -3.0492 -1.3295 -1.3270 -1.0475 -1.0443 -0.9991 -0.9955 2.2356 2.2364 2.6102 2.6222 2.7051 2.7184 3.7463 3.7498 3.9665 3.9690 4.4545 4.4594 4.7939 4.7983 5.3122 5.3142 10.7267 10.7291 13.8981 13.9013 14.3175 14.3184 14.9811 14.9813 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000-0.5000 ( 7808 PWs) bands (ev): -38.6100 -38.6100 -38.5616 -38.5616 -38.5616 -38.5616 -38.5567 -38.5567 -16.1517 -16.1517 -12.6432 -12.6432 -12.6429 -12.6429 -12.4378 -12.4378 -2.9845 -2.9845 -1.3892 -1.3892 -1.0586 -1.0586 -1.0547 -1.0547 2.4689 2.4689 2.6832 2.6832 2.7003 2.7003 3.7406 3.7406 3.9462 3.9462 4.6617 4.6617 4.6720 4.6720 5.4648 5.4648 10.5178 10.5178 14.0045 14.0045 14.3568 14.3568 14.3575 14.3575 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 ( 7802 PWs) bands (ev): -38.6129 -38.6129 -38.5613 -38.5613 -38.5578 -38.5578 -38.5578 -38.5578 -16.1563 -16.1563 -12.5830 -12.5830 -12.5646 -12.5646 -12.5643 -12.5642 -3.0495 -3.0495 -1.2472 -1.2472 -1.1558 -1.1548 -1.1505 -1.1505 2.4239 2.4239 2.4347 2.4370 2.8817 2.8817 4.0054 4.0054 4.0110 4.0119 4.9305 4.9305 4.9437 4.9482 5.0433 5.0433 10.6052 10.6052 13.6357 13.6357 13.6382 13.6399 14.1361 14.1361 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.5000 ( 7812 PWs) bands (ev): -38.6092 -38.6092 -38.5629 -38.5629 -38.5595 -38.5595 -38.5576 -38.5576 -16.1283 -16.1283 -12.6485 -12.6484 -12.5799 -12.5798 -12.5674 -12.5674 -3.0095 -3.0094 -1.3037 -1.3013 -1.2304 -1.2297 -1.1757 -1.1737 2.5435 2.5442 2.7084 2.7171 2.8220 2.8326 4.0093 4.0095 4.0142 4.0142 4.8568 4.8598 5.1093 5.1119 5.2149 5.2149 10.5341 10.5352 13.2781 13.2794 13.4902 13.4909 13.8348 13.8355 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000-0.5000 ( 7812 PWs) bands (ev): -38.6064 -38.6064 -38.5613 -38.5613 -38.5613 -38.5613 -38.5595 -38.5595 -16.1010 -16.1010 -12.6483 -12.6483 -12.6479 -12.6479 -12.5797 -12.5797 -2.9917 -2.9917 -1.3524 -1.3524 -1.2595 -1.2595 -1.2553 -1.2553 2.6977 2.6977 2.8520 2.8520 2.8705 2.8705 4.0417 4.0417 4.0443 4.0443 5.0717 5.0717 5.0843 5.0843 5.3710 5.3710 10.4270 10.4270 13.0693 13.0693 13.2728 13.2728 13.2742 13.2742 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000-0.5000 ( 7784 PWs) bands (ev): -38.6044 -38.6044 -38.5611 -38.5611 -38.5611 -38.5611 -38.5611 -38.5611 -16.0744 -16.0744 -12.6510 -12.6510 -12.6504 -12.6504 -12.6504 -12.6504 -2.9953 -2.9953 -1.3494 -1.3494 -1.3494 -1.3494 -1.3431 -1.3431 2.9041 2.9041 2.9336 2.9336 2.9336 2.9336 4.0953 4.0953 4.0953 4.0953 5.3051 5.3051 5.3241 5.3241 5.3241 5.3241 10.3603 10.3603 12.8002 12.8002 12.8028 12.8028 12.8028 12.8028 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 8.8115 ev ! total energy = -201.94962966 Ry Harris-Foulkes estimate = -201.94962966 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -73.60219686 Ry hartree contribution = 53.86841803 Ry xc contribution = -49.77562166 Ry ewald contribution = -132.44022917 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Li4CO4.save init_run : 6.93s CPU 18.02s WALL ( 1 calls) electrons : 103.21s CPU 106.71s WALL ( 1 calls) Called by init_run: wfcinit : 3.11s CPU 5.39s WALL ( 1 calls) potinit : 0.27s CPU 1.30s WALL ( 1 calls) Called by electrons: c_bands : 88.58s CPU 90.16s WALL ( 15 calls) sum_band : 13.12s CPU 13.39s WALL ( 15 calls) v_of_rho : 0.25s CPU 0.90s WALL ( 16 calls) v_h : 0.03s CPU 0.03s WALL ( 16 calls) v_xc : 0.21s CPU 0.67s WALL ( 16 calls) newd : 1.26s CPU 1.30s WALL ( 16 calls) mix_rho : 0.26s CPU 1.23s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.31s WALL ( 620 calls) cegterg : 86.27s CPU 87.35s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.48s WALL ( 300 calls) addusdens : 0.37s CPU 0.37s WALL ( 15 calls) Called by *egterg: h_psi : 58.32s CPU 60.01s WALL ( 1234 calls) s_psi : 3.10s CPU 3.20s WALL ( 1234 calls) g_psi : 0.11s CPU 0.12s WALL ( 914 calls) cdiaghg : 14.05s CPU 13.89s WALL ( 1214 calls) cegterg:over : 5.55s CPU 5.25s WALL ( 914 calls) cegterg:upda : 1.49s CPU 1.89s WALL ( 914 calls) cegterg:last : 0.68s CPU 0.78s WALL ( 300 calls) Called by h_psi: h_psi:vloc : 50.32s CPU 50.80s WALL ( 1234 calls) h_psi:vnl : 7.93s CPU 9.04s WALL ( 1234 calls) add_vuspsi : 2.36s CPU 2.81s WALL ( 1234 calls) General routines calbec : 7.46s CPU 8.00s WALL ( 1534 calls) fft : 0.58s CPU 1.38s WALL ( 300 calls) fftw : 57.39s CPU 57.92s WALL ( 186304 calls) Parallel routines fft_scatter : 34.38s CPU 34.20s WALL ( 186604 calls) PWSCF : 1m58.36s CPU 2m43.90s WALL This run was terminated on: 3:55:57 6Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=