Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 5:44 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 52 30 8 1481 661 103 Max 53 31 9 1484 683 109 Sum 1879 1099 313 53377 24045 3839 bravais-lattice index = 14 lattice parameter (alat) = 9.8761 a.u. unit-cell volume = 681.1553 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 9.876136 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) K 9.00 39.09830 K( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 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 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 53377 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 24045 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 174, 32) NL pseudopotentials 0.14 Mb ( 87, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1483) G-vector shells 0.00 Mb ( 398) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 174, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 23.96230, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 36.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 5.9 secs total energy = -138.56363070 Ry Harris-Foulkes estimate = -138.81399039 Ry estimated scf accuracy < 0.34618549 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 3.9 total cpu time spent up to now is 8.3 secs total energy = -138.64698461 Ry Harris-Foulkes estimate = -138.80151335 Ry estimated scf accuracy < 0.32109555 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 2.2 total cpu time spent up to now is 10.3 secs total energy = -138.71564144 Ry Harris-Foulkes estimate = -138.71568873 Ry estimated scf accuracy < 0.00337867 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 6.7 total cpu time spent up to now is 13.4 secs total energy = -138.71677581 Ry Harris-Foulkes estimate = -138.71681342 Ry estimated scf accuracy < 0.00009276 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 2.9 total cpu time spent up to now is 15.6 secs total energy = -138.71678909 Ry Harris-Foulkes estimate = -138.71679144 Ry estimated scf accuracy < 0.00000709 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 17.7 secs total energy = -138.71679070 Ry Harris-Foulkes estimate = -138.71679057 Ry estimated scf accuracy < 0.00000024 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 3.0 total cpu time spent up to now is 20.1 secs total energy = -138.71679082 Ry Harris-Foulkes estimate = -138.71679083 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 22.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2975 PWs) bands (ev): -26.4945 -26.4945 -26.4102 -26.4102 -10.2664 -10.2664 -10.0314 -10.0314 -10.0070 -10.0070 -10.0070 -10.0070 -9.7627 -9.7627 -9.7627 -9.7627 -6.9065 -6.9065 2.4621 2.4621 2.5276 2.5276 2.5276 2.5276 5.1072 5.1072 8.1729 8.1729 8.1729 8.1729 10.1734 10.1755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 2996 PWs) bands (ev): -26.4885 -26.4885 -26.4158 -26.4158 -10.2552 -10.2552 -10.0579 -10.0579 -9.9977 -9.9977 -9.9929 -9.9929 -9.7984 -9.7984 -9.7812 -9.7812 -6.8524 -6.8524 2.3286 2.3286 2.5203 2.5203 2.5610 2.5610 5.6537 5.6537 8.2143 8.2143 8.2166 8.2166 9.6330 9.6330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 2992 PWs) bands (ev): -26.4727 -26.4727 -26.4307 -26.4307 -10.2261 -10.2261 -10.1197 -10.1197 -9.9745 -9.9745 -9.9526 -9.9526 -9.8672 -9.8672 -9.8300 -9.8300 -6.7511 -6.7511 2.1383 2.1383 2.5821 2.5821 2.6283 2.6283 6.6717 6.6717 8.3804 8.3804 8.3872 8.3872 8.6645 8.6645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2998 PWs) bands (ev): -26.4515 -26.4515 -26.4514 -26.4514 -10.1962 -10.1962 -10.1665 -10.1665 -9.9533 -9.9533 -9.9086 -9.9086 -9.8986 -9.8986 -9.8883 -9.8883 -6.7036 -6.7036 2.0877 2.0877 2.6144 2.6144 2.6623 2.6623 7.4436 7.4436 7.7495 7.7495 8.5242 8.5243 8.5344 8.5344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 2996 PWs) bands (ev): -26.4885 -26.4885 -26.4158 -26.4158 -10.2552 -10.2552 -10.0579 -10.0579 -9.9977 -9.9977 -9.9929 -9.9929 -9.7984 -9.7984 -9.7812 -9.7812 -6.8524 -6.8524 2.3286 2.3286 2.5203 2.5203 2.5610 2.5610 5.6537 5.6537 8.2143 8.2143 8.2166 8.2166 9.6330 9.6330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 2990 PWs) bands (ev): -26.4870 -26.4870 -26.4171 -26.4171 -10.2583 -10.2583 -10.0792 -10.0792 -10.0232 -10.0232 -9.9552 -9.9552 -9.8265 -9.8265 -9.7531 -9.7531 -6.8362 -6.8362 2.2646 2.2646 2.5410 2.5410 2.5796 2.5796 5.8223 5.8223 7.9440 7.9440 8.3866 8.3866 10.0248 10.0249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3008 PWs) bands (ev): -26.4759 -26.4759 -26.4274 -26.4274 -10.2489 -10.2489 -10.1514 -10.1514 -10.0245 -10.0245 -9.8970 -9.8970 -9.8726 -9.8726 -9.7682 -9.7682 -6.7545 -6.7545 2.1347 2.1347 2.5728 2.5728 2.6270 2.6270 6.5642 6.5642 7.8443 7.8443 8.6091 8.6091 9.2028 9.2028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3033 PWs) bands (ev): -26.4584 -26.4584 -26.4444 -26.4444 -10.2405 -10.2405 -10.1954 -10.1954 -10.0012 -10.0012 -9.9238 -9.9238 -9.8384 -9.8384 -9.8159 -9.8159 -6.6926 -6.6926 2.1438 2.1438 2.5408 2.5408 2.6599 2.6599 6.9504 6.9504 8.0456 8.0456 8.6968 8.6968 8.7607 8.7607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3025 PWs) bands (ev): -26.4636 -26.4636 -26.4393 -26.4393 -10.2461 -10.2461 -10.1665 -10.1665 -9.9807 -9.9807 -9.9380 -9.9380 -9.8807 -9.8807 -9.7921 -9.7921 -6.7071 -6.7071 2.1721 2.1721 2.5246 2.5246 2.6400 2.6400 6.9277 6.9277 8.0367 8.0367 8.5132 8.5132 8.9815 8.9816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3000 PWs) bands (ev): -26.4798 -26.4798 -26.4239 -26.4239 -10.2481 -10.2481 -10.1041 -10.1041 -10.0026 -10.0026 -9.9444 -9.9444 -9.8665 -9.8665 -9.7737 -9.7737 -6.7852 -6.7852 2.2111 2.2111 2.5428 2.5428 2.5905 2.5905 6.3122 6.3122 8.1681 8.1681 8.2285 8.2285 9.4803 9.4803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 2992 PWs) bands (ev): -26.4727 -26.4727 -26.4307 -26.4307 -10.2261 -10.2261 -10.1197 -10.1197 -9.9745 -9.9745 -9.9526 -9.9526 -9.8672 -9.8672 -9.8300 -9.8300 -6.7511 -6.7511 2.1383 2.1383 2.5821 2.5821 2.6283 2.6283 6.6717 6.6717 8.3804 8.3804 8.3872 8.3872 8.6645 8.6645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3008 PWs) bands (ev): -26.4759 -26.4759 -26.4274 -26.4274 -10.2489 -10.2489 -10.1514 -10.1514 -10.0245 -10.0245 -9.8970 -9.8970 -9.8726 -9.8726 -9.7682 -9.7682 -6.7545 -6.7545 2.1347 2.1347 2.5728 2.5728 2.6270 2.6270 6.5642 6.5642 7.8443 7.8443 8.6091 8.6091 9.2028 9.2028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3042 PWs) bands (ev): -26.4724 -26.4724 -26.4306 -26.4306 -10.2645 -10.2645 -10.2418 -10.2418 -10.0553 -10.0553 -9.8693 -9.8693 -9.8246 -9.8246 -9.7341 -9.7341 -6.7126 -6.7126 2.0165 2.0165 2.6424 2.6424 2.6784 2.6784 6.5259 6.5259 8.0435 8.0435 8.5752 8.5752 8.9343 8.9343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3023 PWs) bands (ev): -26.4632 -26.4632 -26.4391 -26.4391 -10.3050 -10.3050 -10.2517 -10.2517 -10.0528 -10.0528 -9.8890 -9.8890 -9.7749 -9.7749 -9.7493 -9.7493 -6.6696 -6.6696 2.0543 2.0543 2.6019 2.6019 2.6942 2.6942 6.4270 6.4270 8.2286 8.2286 8.7703 8.7703 9.2166 9.2166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3024 PWs) bands (ev): -26.4512 -26.4512 -26.4512 -26.4512 -10.2990 -10.2990 -10.2164 -10.2164 -10.0163 -10.0163 -9.9315 -9.9315 -9.8036 -9.8036 -9.7627 -9.7627 -6.6675 -6.6675 2.2688 2.2688 2.3891 2.3891 2.6797 2.6797 6.6080 6.6080 8.2006 8.2006 8.9912 8.9912 9.0581 9.0581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3025 PWs) bands (ev): -26.4636 -26.4636 -26.4393 -26.4393 -10.2461 -10.2461 -10.1665 -10.1665 -9.9807 -9.9807 -9.9380 -9.9380 -9.8807 -9.8807 -9.7921 -9.7921 -6.7071 -6.7071 2.1721 2.1721 2.5246 2.5246 2.6400 2.6400 6.9277 6.9277 8.0367 8.0367 8.5132 8.5132 8.9816 8.9816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 2998 PWs) bands (ev): -26.4515 -26.4515 -26.4514 -26.4514 -10.1962 -10.1962 -10.1665 -10.1665 -9.9533 -9.9533 -9.9086 -9.9086 -9.8986 -9.8986 -9.8883 -9.8883 -6.7036 -6.7036 2.0877 2.0877 2.6144 2.6144 2.6623 2.6623 7.4436 7.4436 7.7495 7.7495 8.5242 8.5242 8.5344 8.5344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3033 PWs) bands (ev): -26.4584 -26.4584 -26.4444 -26.4444 -10.2405 -10.2405 -10.1954 -10.1954 -10.0012 -10.0012 -9.9238 -9.9238 -9.8384 -9.8384 -9.8159 -9.8159 -6.6926 -6.6926 2.1438 2.1438 2.5408 2.5408 2.6599 2.6599 6.9504 6.9504 8.0456 8.0456 8.6968 8.6968 8.7607 8.7607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3023 PWs) bands (ev): -26.4632 -26.4632 -26.4391 -26.4391 -10.3050 -10.3050 -10.2517 -10.2517 -10.0528 -10.0528 -9.8890 -9.8890 -9.7749 -9.7749 -9.7493 -9.7493 -6.6696 -6.6696 2.0543 2.0543 2.6019 2.6019 2.6942 2.6942 6.4270 6.4270 8.2286 8.2286 8.7703 8.7703 9.2166 9.2166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3026 PWs) bands (ev): -26.4650 -26.4650 -26.4371 -26.4371 -10.3349 -10.3349 -10.2730 -10.2730 -10.0710 -10.0710 -9.8716 -9.8716 -9.7515 -9.7515 -9.7246 -9.7246 -6.6576 -6.6576 1.9569 1.9569 2.6911 2.6911 2.7252 2.7252 6.2290 6.2290 8.0088 8.0088 9.3265 9.3266 9.3302 9.3302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3008 PWs) bands (ev): -26.4759 -26.4759 -26.4274 -26.4274 -10.2489 -10.2489 -10.1514 -10.1514 -10.0245 -10.0245 -9.8970 -9.8970 -9.8726 -9.8726 -9.7682 -9.7682 -6.7545 -6.7545 2.1347 2.1347 2.5728 2.5728 2.6270 2.6270 6.5642 6.5642 7.8443 7.8443 8.6091 8.6091 9.2028 9.2028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3000 PWs) bands (ev): -26.4798 -26.4798 -26.4239 -26.4239 -10.2481 -10.2481 -10.1041 -10.1041 -10.0026 -10.0026 -9.9444 -9.9444 -9.8665 -9.8665 -9.7737 -9.7737 -6.7852 -6.7852 2.2111 2.2111 2.5428 2.5428 2.5905 2.5905 6.3122 6.3122 8.1681 8.1681 8.2285 8.2285 9.4803 9.4803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3021 PWs) bands (ev): -26.4654 -26.4654 -26.4374 -26.4374 -10.2692 -10.2692 -10.2135 -10.2135 -10.0196 -10.0196 -9.9151 -9.9151 -9.8295 -9.8295 -9.7610 -9.7610 -6.6957 -6.6957 2.1415 2.1415 2.5303 2.5303 2.6598 2.6598 6.6855 6.6855 8.1534 8.1534 8.7259 8.7259 8.8468 8.8468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3032 PWs) bands (ev): -26.4512 -26.4512 -26.4512 -26.4512 -10.2935 -10.2935 -10.2271 -10.2271 -9.9854 -9.9854 -9.9637 -9.9637 -9.7820 -9.7820 -9.7780 -9.7780 -6.6675 -6.6675 2.2592 2.2592 2.3980 2.3980 2.6808 2.6808 6.6124 6.6124 8.3641 8.3641 8.6017 8.6017 9.0855 9.0855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3033 PWs) bands (ev): -26.4584 -26.4584 -26.4444 -26.4444 -10.2405 -10.2405 -10.1954 -10.1954 -10.0012 -10.0012 -9.9238 -9.9238 -9.8384 -9.8384 -9.8159 -9.8159 -6.6926 -6.6926 2.1438 2.1438 2.5408 2.5408 2.6599 2.6599 6.9504 6.9504 8.0456 8.0456 8.6968 8.6968 8.7607 8.7607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3025 PWs) bands (ev): -26.4636 -26.4636 -26.4393 -26.4393 -10.2461 -10.2461 -10.1665 -10.1665 -9.9807 -9.9807 -9.9380 -9.9380 -9.8807 -9.8807 -9.7921 -9.7921 -6.7071 -6.7071 2.1721 2.1721 2.5246 2.5246 2.6400 2.6400 6.9277 6.9277 8.0367 8.0367 8.5132 8.5132 8.9815 8.9816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3021 PWs) bands (ev): -26.4654 -26.4654 -26.4374 -26.4374 -10.2692 -10.2692 -10.2135 -10.2135 -10.0196 -10.0196 -9.9151 -9.9151 -9.8295 -9.8295 -9.7610 -9.7610 -6.6957 -6.6957 2.1415 2.1415 2.5303 2.5303 2.6598 2.6598 6.6855 6.6855 8.1534 8.1534 8.7259 8.7259 8.8468 8.8468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3023 PWs) bands (ev): -26.4632 -26.4632 -26.4391 -26.4391 -10.3050 -10.3050 -10.2517 -10.2517 -10.0528 -10.0528 -9.8890 -9.8890 -9.7749 -9.7749 -9.7493 -9.7493 -6.6696 -6.6696 2.0543 2.0543 2.6019 2.6019 2.6942 2.6942 6.4270 6.4270 8.2286 8.2286 8.7703 8.7703 9.2166 9.2166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3022 PWs) bands (ev): -26.4580 -26.4580 -26.4441 -26.4441 -10.3243 -10.3243 -10.2511 -10.2511 -10.0331 -10.0331 -9.9172 -9.9172 -9.7565 -9.7565 -9.7512 -9.7512 -6.6560 -6.6560 2.1379 2.1379 2.5127 2.5127 2.6986 2.6986 6.3806 6.3806 8.2252 8.2252 8.8134 8.8134 9.6305 9.6306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3032 PWs) bands (ev): -26.4512 -26.4512 -26.4512 -26.4512 -10.2935 -10.2935 -10.2271 -10.2271 -9.9854 -9.9854 -9.9637 -9.9637 -9.7820 -9.7820 -9.7780 -9.7780 -6.6675 -6.6675 2.2592 2.2592 2.3980 2.3980 2.6808 2.6808 6.6124 6.6124 8.3641 8.3641 8.6017 8.6017 9.0855 9.0855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3024 PWs) bands (ev): -26.4512 -26.4512 -26.4512 -26.4512 -10.2990 -10.2990 -10.2164 -10.2164 -10.0163 -10.0163 -9.9315 -9.9315 -9.8036 -9.8036 -9.7627 -9.7627 -6.6675 -6.6675 2.2688 2.2688 2.3891 2.3891 2.6797 2.6797 6.6080 6.6080 8.2006 8.2007 8.9912 8.9912 9.0581 9.0581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3032 PWs) bands (ev): -26.4512 -26.4512 -26.4512 -26.4512 -10.2935 -10.2935 -10.2271 -10.2271 -9.9854 -9.9854 -9.9637 -9.9637 -9.7820 -9.7820 -9.7780 -9.7780 -6.6675 -6.6675 2.2592 2.2592 2.3980 2.3980 2.6808 2.6808 6.6124 6.6124 8.3641 8.3641 8.6017 8.6017 9.0855 9.0855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.3169 ev ! total energy = -138.71679083 Ry Harris-Foulkes estimate = -138.71679083 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -54.82371496 Ry hartree contribution = 33.88663631 Ry xc contribution = -27.74171130 Ry ewald contribution = -90.03800088 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2S.save init_run : 0.86s CPU 1.06s WALL ( 1 calls) electrons : 18.82s CPU 19.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.67s CPU 0.70s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.29s CPU 15.65s WALL ( 8 calls) sum_band : 2.97s CPU 3.01s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.52s CPU 0.54s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 544 calls) cegterg : 14.65s CPU 14.88s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.77s WALL ( 256 calls) addusdens : 0.30s CPU 0.30s WALL ( 8 calls) Called by *egterg: h_psi : 10.30s CPU 10.49s WALL ( 1261 calls) s_psi : 0.35s CPU 0.38s WALL ( 1261 calls) g_psi : 0.00s CPU 0.02s WALL ( 973 calls) cdiaghg : 3.80s CPU 3.78s WALL ( 1229 calls) cegterg:over : 0.22s CPU 0.27s WALL ( 973 calls) cegterg:upda : 0.20s CPU 0.22s WALL ( 973 calls) cegterg:last : 0.09s CPU 0.09s WALL ( 256 calls) cdiaghg:chol : 0.23s CPU 0.21s WALL ( 1229 calls) cdiaghg:inve : 0.07s CPU 0.07s WALL ( 1229 calls) cdiaghg:para : 0.22s CPU 0.24s WALL ( 2458 calls) Called by h_psi: h_psi:vloc : 9.42s CPU 9.59s WALL ( 1261 calls) h_psi:vnl : 0.86s CPU 0.89s WALL ( 1261 calls) add_vuspsi : 0.48s CPU 0.48s WALL ( 1261 calls) General routines calbec : 0.49s CPU 0.53s WALL ( 1517 calls) fft : 0.09s CPU 0.08s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 10.36s CPU 10.59s WALL ( 110952 calls) interpolate : 0.03s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 3.34s CPU 3.49s WALL ( 111283 calls) PWSCF : 22.11s CPU 24.40s WALL This run was terminated on: 20: 6: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=