Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29:16 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 13 9 2 397 217 34 Max 14 10 3 406 230 41 Sum 661 439 139 19327 10673 1837 bravais-lattice index = 14 lattice parameter (alat) = 5.4235 a.u. unit-cell volume = 193.5160 (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 = 55.0000 Ry charge density cutoff = 327.0000 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)= 5.423514 celldm(2)= 1.000000 celldm(3)= 1.400697 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.400697 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.713930 ) PseudoPot. # 1 for Os read from file: /home/autes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 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 Os 16.00 190.23000 Os( 1.00) C 4.00 12.01070 C( 1.00) 12 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 [1,-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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) ( 0 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0016667 k( 2) = ( 0.0000000 0.0000000 0.1189884), wk = 0.0033333 k( 3) = ( 0.0000000 0.0000000 0.2379768), wk = 0.0033333 k( 4) = ( 0.0000000 0.0000000 -0.3569652), wk = 0.0016667 k( 5) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0100000 k( 6) = ( 0.0000000 0.1154701 0.1189884), wk = 0.0200000 k( 7) = ( 0.0000000 0.1154701 0.2379768), wk = 0.0200000 k( 8) = ( 0.0000000 0.1154701 -0.3569652), wk = 0.0100000 k( 9) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0100000 k( 10) = ( 0.0000000 0.2309401 0.1189884), wk = 0.0200000 k( 11) = ( 0.0000000 0.2309401 0.2379768), wk = 0.0200000 k( 12) = ( 0.0000000 0.2309401 -0.3569652), wk = 0.0100000 k( 13) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0100000 k( 14) = ( 0.0000000 0.3464102 0.1189884), wk = 0.0200000 k( 15) = ( 0.0000000 0.3464102 0.2379768), wk = 0.0200000 k( 16) = ( 0.0000000 0.3464102 -0.3569652), wk = 0.0100000 k( 17) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0100000 k( 18) = ( 0.0000000 0.4618802 0.1189884), wk = 0.0200000 k( 19) = ( 0.0000000 0.4618802 0.2379768), wk = 0.0200000 k( 20) = ( 0.0000000 0.4618802 -0.3569652), wk = 0.0100000 k( 21) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0050000 k( 22) = ( 0.0000000 -0.5773503 0.1189884), wk = 0.0100000 k( 23) = ( 0.0000000 -0.5773503 0.2379768), wk = 0.0100000 k( 24) = ( 0.0000000 -0.5773503 -0.3569652), wk = 0.0050000 k( 25) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0100000 k( 26) = ( 0.1000000 0.1732051 0.1189884), wk = 0.0200000 k( 27) = ( 0.1000000 0.1732051 0.2379768), wk = 0.0200000 k( 28) = ( 0.1000000 0.1732051 -0.3569652), wk = 0.0100000 k( 29) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0200000 k( 30) = ( 0.1000000 0.2886751 0.1189884), wk = 0.0400000 k( 31) = ( 0.1000000 0.2886751 0.2379768), wk = 0.0400000 k( 32) = ( 0.1000000 0.2886751 -0.3569652), wk = 0.0200000 k( 33) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0200000 k( 34) = ( 0.1000000 0.4041452 0.1189884), wk = 0.0400000 k( 35) = ( 0.1000000 0.4041452 0.2379768), wk = 0.0400000 k( 36) = ( 0.1000000 0.4041452 -0.3569652), wk = 0.0200000 k( 37) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0200000 k( 38) = ( 0.1000000 0.5196152 0.1189884), wk = 0.0400000 k( 39) = ( 0.1000000 0.5196152 0.2379768), wk = 0.0400000 k( 40) = ( 0.1000000 0.5196152 -0.3569652), wk = 0.0200000 k( 41) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0100000 k( 42) = ( 0.2000000 0.3464102 0.1189884), wk = 0.0200000 k( 43) = ( 0.2000000 0.3464102 0.2379768), wk = 0.0200000 k( 44) = ( 0.2000000 0.3464102 -0.3569652), wk = 0.0100000 k( 45) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0200000 k( 46) = ( 0.2000000 0.4618802 0.1189884), wk = 0.0400000 k( 47) = ( 0.2000000 0.4618802 0.2379768), wk = 0.0400000 k( 48) = ( 0.2000000 0.4618802 -0.3569652), wk = 0.0200000 k( 49) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0100000 k( 50) = ( 0.2000000 0.5773503 0.1189884), wk = 0.0200000 k( 51) = ( 0.2000000 0.5773503 0.2379768), wk = 0.0200000 k( 52) = ( 0.2000000 0.5773503 -0.3569652), wk = 0.0100000 k( 53) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0100000 k( 54) = ( 0.3000000 0.5196152 0.1189884), wk = 0.0200000 k( 55) = ( 0.3000000 0.5196152 0.2379768), wk = 0.0200000 k( 56) = ( 0.3000000 0.5196152 -0.3569652), wk = 0.0100000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0016667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0033333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0033333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0016667 k( 5) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0100000 k( 6) = ( 0.0000000 0.1000000 0.1666667), wk = 0.0200000 k( 7) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0200000 k( 8) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0100000 k( 9) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 10) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0200000 k( 11) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0200000 k( 12) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0100000 k( 13) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0100000 k( 14) = ( 0.0000000 0.3000000 0.1666667), wk = 0.0200000 k( 15) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0200000 k( 16) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0100000 k( 17) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 18) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0200000 k( 19) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0200000 k( 20) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0100000 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0050000 k( 22) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0100000 k( 23) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0100000 k( 24) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0050000 k( 25) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0100000 k( 26) = ( 0.1000000 0.1000000 0.1666667), wk = 0.0200000 k( 27) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0200000 k( 28) = ( 0.1000000 0.1000000 -0.5000000), wk = 0.0100000 k( 29) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0200000 k( 30) = ( 0.1000000 0.2000000 0.1666667), wk = 0.0400000 k( 31) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0400000 k( 32) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0200000 k( 33) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0200000 k( 34) = ( 0.1000000 0.3000000 0.1666667), wk = 0.0400000 k( 35) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0400000 k( 36) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0200000 k( 38) = ( 0.1000000 0.4000000 0.1666667), wk = 0.0400000 k( 39) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0400000 k( 40) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0200000 k( 41) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0100000 k( 42) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0200000 k( 43) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0200000 k( 44) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0100000 k( 45) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0200000 k( 46) = ( 0.2000000 0.3000000 0.1666667), wk = 0.0400000 k( 47) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0400000 k( 48) = ( 0.2000000 0.3000000 -0.5000000), wk = 0.0200000 k( 49) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0100000 k( 50) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0200000 k( 51) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0200000 k( 52) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0100000 k( 53) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0100000 k( 54) = ( 0.3000000 0.3000000 0.1666667), wk = 0.0200000 k( 55) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0200000 k( 56) = ( 0.3000000 0.3000000 -0.5000000), wk = 0.0100000 Dense grid: 19327 G-vectors FFT dimensions: ( 32, 32, 45) Smooth grid: 10673 G-vectors FFT dimensions: ( 25, 25, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 76, 32) NL pseudopotentials 0.04 Mb ( 38, 62) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 399) G-vector shells 0.00 Mb ( 190) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 76, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 0.12 Mb ( 1024, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 23.99966, renormalised to 24.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 38.6 secs per-process dynamical memory: 25.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 44.4 secs total energy = -224.33385874 Ry Harris-Foulkes estimate = -224.70761012 Ry estimated scf accuracy < 0.84935760 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-03, avg # of iterations = 2.0 total cpu time spent up to now is 48.0 secs total energy = -224.50839956 Ry Harris-Foulkes estimate = -224.60130840 Ry estimated scf accuracy < 0.30499945 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 1.2 total cpu time spent up to now is 50.8 secs total energy = -224.54726264 Ry Harris-Foulkes estimate = -224.55149088 Ry estimated scf accuracy < 0.01546797 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-05, avg # of iterations = 2.0 total cpu time spent up to now is 54.0 secs total energy = -224.54864960 Ry Harris-Foulkes estimate = -224.54869485 Ry estimated scf accuracy < 0.00128666 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.36E-06, avg # of iterations = 1.9 total cpu time spent up to now is 56.9 secs total energy = -224.54868555 Ry Harris-Foulkes estimate = -224.54871339 Ry estimated scf accuracy < 0.00016271 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-07, avg # of iterations = 2.0 total cpu time spent up to now is 60.3 secs total energy = -224.54869888 Ry Harris-Foulkes estimate = -224.54870004 Ry estimated scf accuracy < 0.00000802 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-08, avg # of iterations = 2.0 total cpu time spent up to now is 63.6 secs total energy = -224.54870011 Ry Harris-Foulkes estimate = -224.54870064 Ry estimated scf accuracy < 0.00000180 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.48E-09, avg # of iterations = 1.2 total cpu time spent up to now is 66.4 secs total energy = -224.54870032 Ry Harris-Foulkes estimate = -224.54870030 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.70E-10, avg # of iterations = 2.1 total cpu time spent up to now is 69.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1325 PWs) bands (ev): -69.3315 -69.3315 -37.6457 -37.6457 -25.4192 -25.4192 -25.3909 -25.3909 1.2534 1.2534 7.7402 7.7402 9.8240 9.8240 12.1368 12.1368 12.6735 12.6735 15.0788 15.0788 15.6783 15.6783 16.1798 16.1798 19.5287 19.5287 19.7774 19.7774 23.2392 23.2392 23.3678 23.3678 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 0.1190 ( 1320 PWs) bands (ev): -69.3315 -69.3315 -37.6459 -37.6459 -25.4212 -25.4212 -25.3907 -25.3907 1.4916 1.4916 6.6587 6.6587 10.9243 10.9243 12.1982 12.2677 12.7835 12.7835 14.8984 14.8984 15.2539 15.5030 15.9872 15.9872 19.4684 19.7578 19.7578 19.8520 23.4071 23.4500 23.4500 23.6141 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 0.2380 ( 1344 PWs) bands (ev): -69.3315 -69.3315 -37.6463 -37.6463 -25.4252 -25.4252 -25.3906 -25.3906 2.1559 2.1559 5.1066 5.1066 12.4175 12.5142 12.5167 12.5167 13.0797 13.0797 14.4831 14.4831 14.6839 14.9239 15.4124 15.4124 19.6246 19.6410 19.6410 19.9416 23.8382 23.9660 23.9660 24.0131 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 0.0000-0.3570 ( 1362 PWs) bands (ev): -69.3315 -69.3315 -37.6465 -37.6465 -25.4272 -25.4272 -25.3905 -25.3905 2.7978 2.7978 4.1482 4.1482 12.6152 12.6152 13.2953 13.2953 13.4716 13.4716 14.3818 14.3818 14.5078 14.5078 14.6705 14.6705 19.5571 19.5571 19.7945 19.7945 24.1895 24.1895 24.2645 24.2645 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 0.1155-0.0000 ( 1329 PWs) bands (ev): -69.3285 -69.3285 -37.6553 -37.6553 -25.4421 -25.4421 -25.4134 -25.4134 1.4534 1.4534 7.9692 7.9692 9.6021 9.6021 11.9701 11.9701 12.7397 12.7397 14.9891 14.9891 15.6576 15.6576 15.9528 15.9528 19.4185 19.4185 19.7254 19.7254 23.1377 23.1377 23.6327 23.6327 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 0.1155 0.1190 ( 1334 PWs) bands (ev): -69.3285 -69.3285 -37.6554 -37.6554 -25.4428 -25.4428 -25.4144 -25.4144 1.6808 1.6827 6.8217 6.8276 10.7527 10.7596 12.0537 12.1084 12.8379 12.8566 14.7664 14.8239 15.2144 15.4525 15.7082 15.8089 19.5078 19.6687 19.8066 19.9491 23.1774 23.2727 23.6085 23.7226 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 0.1155 0.2380 ( 1349 PWs) bands (ev): -69.3285 -69.3285 -37.6558 -37.6558 -25.4445 -25.4445 -25.4163 -25.4163 2.3083 2.3116 5.3030 5.3084 12.1844 12.2577 12.4212 12.4302 13.1319 13.1586 14.2827 14.3172 14.5412 14.7418 15.3318 15.3744 19.8006 19.8120 19.8697 20.1550 23.4412 23.5640 23.8150 23.8952 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 0.1155-0.3570 ( 1348 PWs) bands (ev): -69.3285 -69.3285 -37.6560 -37.6560 -25.4454 -25.4454 -25.4171 -25.4171 2.8811 2.8811 4.4223 4.4223 12.5013 12.5013 13.2931 13.2931 13.4038 13.4038 13.8171 13.8171 14.2324 14.2324 15.0077 15.0077 19.8123 19.8123 20.0714 20.0714 23.6780 23.6780 24.0112 24.0112 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 0.2309-0.0000 ( 1339 PWs) bands (ev): -69.3205 -69.3205 -37.6804 -37.6804 -25.5540 -25.5540 -25.4182 -25.4182 2.0064 2.0064 8.5240 8.5240 9.0957 9.0957 11.3532 11.3532 13.3013 13.3013 14.5449 14.5449 15.1255 15.1255 16.0440 16.0440 19.0923 19.0923 19.6629 19.6629 22.9809 22.9809 24.3989 24.3989 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 0.2309 0.1190 ( 1347 PWs) bands (ev): -69.3205 -69.3205 -37.6805 -37.6805 -25.5542 -25.5541 -25.4197 -25.4197 2.1978 2.2058 7.1890 7.2088 10.3935 10.4068 11.4955 11.5344 13.2907 13.3889 14.3323 14.5553 14.9280 15.0038 15.5318 15.6635 19.4005 19.4735 20.0465 20.0893 22.7672 22.8548 24.0983 24.1864 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 0.2309 0.2380 ( 1351 PWs) bands (ev): -69.3205 -69.3205 -37.6808 -37.6808 -25.5544 -25.5544 -25.4225 -25.4225 2.7088 2.7209 5.8242 5.8423 11.5204 11.5997 11.9800 12.0327 13.3634 13.4854 14.0877 14.2860 14.4524 14.6255 14.8854 15.0733 20.1214 20.1575 20.5347 20.6705 22.5184 22.6341 23.5682 23.6775 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 0.2309-0.3570 ( 1348 PWs) bands (ev): -69.3205 -69.3205 -37.6810 -37.6810 -25.5545 -25.5545 -25.4239 -25.4239 3.1146 3.1146 5.1447 5.1447 12.0145 12.0145 12.3123 12.3123 13.4419 13.4419 14.1024 14.1024 14.3096 14.3096 14.6674 14.6674 20.5018 20.5018 20.7939 20.7939 22.4896 22.4896 23.3439 23.3439 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 0.3464-0.0000 ( 1327 PWs) bands (ev): -69.3106 -69.3106 -37.7115 -37.7115 -25.6919 -25.6919 -25.4207 -25.4207 2.7759 2.7759 8.5536 8.5536 8.9249 8.9249 10.8688 10.8688 13.8779 13.8779 14.2672 14.2672 14.5890 14.5890 16.1865 16.1865 18.7533 18.7533 19.5885 19.5885 23.2000 23.2000 25.2581 25.2581 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 0.3464 0.1190 ( 1334 PWs) bands (ev): -69.3106 -69.3106 -37.7117 -37.7117 -25.6919 -25.6919 -25.4220 -25.4220 2.9012 2.9190 7.4463 7.4622 10.0091 10.0263 11.0269 11.1019 13.4319 13.6062 14.0430 14.3793 14.9173 14.9180 15.6526 15.7235 19.1010 19.1443 20.0470 20.1491 22.7701 22.8018 24.6829 24.7502 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 0.3464 0.2380 ( 1337 PWs) bands (ev): -69.3106 -69.3106 -37.7119 -37.7119 -25.6918 -25.6918 -25.4247 -25.4247 3.2209 3.2437 6.4342 6.4541 10.8579 10.9454 11.5602 11.5852 13.0279 13.0939 13.9422 14.2133 14.8802 15.0399 15.2323 15.3079 20.1025 20.1306 20.8064 20.8788 22.0896 22.1296 23.3998 23.5176 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 0.3464-0.3570 ( 1340 PWs) bands (ev): -69.3106 -69.3106 -37.7121 -37.7121 -25.6918 -25.6918 -25.4260 -25.4260 3.4389 3.4389 6.0101 6.0101 11.2920 11.2920 11.7674 11.7674 12.8946 12.8946 13.9501 13.9501 14.7579 14.7579 15.3532 15.3532 21.0585 21.0585 21.1637 21.1637 21.7755 21.7755 22.3988 22.3988 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 0.4619-0.0000 ( 1329 PWs) bands (ev): -69.3027 -69.3027 -37.7369 -37.7369 -25.8010 -25.8010 -25.4223 -25.4223 3.5186 3.5186 8.1762 8.1762 8.7977 8.7977 10.5539 10.5539 13.8055 13.8055 14.4645 14.4645 15.0371 15.0371 16.1791 16.1791 18.5737 18.5737 19.4985 19.4985 23.7011 23.7011 25.8953 25.8953 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 0.4619 0.1190 ( 1330 PWs) bands (ev): -69.3026 -69.3026 -37.7370 -37.7370 -25.8009 -25.8009 -25.4235 -25.4235 3.5592 3.5873 7.4276 7.4530 9.6952 9.7691 10.5896 10.7379 13.2254 13.3376 14.2308 14.4842 15.6625 15.6797 15.7533 15.8235 18.7886 18.8183 19.7584 19.8973 23.1945 23.2262 25.0772 25.1260 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 0.4619 0.2380 ( 1328 PWs) bands (ev): -69.3026 -69.3026 -37.7373 -37.7373 -25.8007 -25.8007 -25.4259 -25.4259 3.6686 3.6984 6.8132 6.8238 10.4221 10.5107 11.2295 11.4503 12.6691 12.7216 13.7874 14.1567 15.0632 15.1143 16.4433 16.5252 19.6179 19.6610 20.2736 20.2773 22.6119 22.6775 23.3224 23.4184 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 0.4619-0.3570 ( 1328 PWs) bands (ev): -69.3026 -69.3026 -37.7374 -37.7374 -25.8006 -25.8006 -25.4271 -25.4271 3.7391 3.7391 6.6048 6.6048 10.5872 10.5872 12.0622 12.0622 12.5011 12.5011 13.4314 13.4314 14.9232 14.9232 16.7204 16.7204 20.1819 20.1819 21.2393 21.2393 21.6026 21.6026 22.5102 22.5102 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 0.0000 ( 1334 PWs) bands (ev): -69.2996 -69.2996 -37.7467 -37.7467 -25.8421 -25.8421 -25.4228 -25.4228 3.8514 3.8514 8.0389 8.0389 8.6593 8.6593 10.3528 10.3528 13.7386 13.7386 14.7355 14.7355 15.3406 15.3406 16.1610 16.1610 18.5344 18.5344 19.4506 19.4506 23.9832 23.9832 25.7601 25.7601 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 0.1190 ( 1330 PWs) bands (ev): -69.2996 -69.2996 -37.7468 -37.7468 -25.8419 -25.8419 -25.4240 -25.4240 3.8456 3.8781 7.3550 7.4088 9.6191 9.7255 10.2979 10.4704 13.1343 13.2255 14.5631 14.7245 15.6423 15.8439 16.1166 16.1612 18.6333 18.6683 19.5866 19.7117 23.4313 23.5233 25.1966 25.2349 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 0.2380 ( 1332 PWs) bands (ev): -69.2996 -69.2996 -37.7470 -37.7470 -25.8417 -25.8417 -25.4263 -25.4263 3.8534 3.8849 6.8954 6.9300 10.2691 10.3562 11.0969 11.4174 12.5386 12.5870 13.9684 14.4330 14.9403 14.9695 17.1180 17.2416 19.2592 19.2986 20.0052 20.0237 22.8807 22.9399 23.3140 23.3767 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 = 0.0000-0.5774-0.3570 ( 1328 PWs) bands (ev): -69.2996 -69.2996 -37.7471 -37.7471 -25.8416 -25.8416 -25.4274 -25.4274 3.8656 3.8656 6.7824 6.7824 10.3232 10.3232 12.3278 12.3278 12.4606 12.4606 13.2810 13.2810 14.7371 14.7371 17.5001 17.5001 19.9876 19.9876 20.6092 20.6092 21.7076 21.7076 22.7781 22.7781 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 = 0.1000 0.1732-0.0000 ( 1323 PWs) bands (ev): -69.3230 -69.3230 -37.6730 -37.6721 -25.5189 -25.5152 -25.4196 -25.4191 1.8257 1.8352 8.3685 8.3808 9.2411 9.2551 11.4865 11.5445 13.0627 13.1637 14.5458 14.7175 15.2095 15.3230 16.0863 16.1138 19.0462 19.2856 19.6009 19.7951 22.8726 23.0428 24.1062 24.2672 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 = 0.1000 0.1732 0.1190 ( 1338 PWs) bands (ev): -69.3230 -69.3230 -37.6732 -37.6723 -25.5191 -25.5154 -25.4211 -25.4206 2.0320 2.0426 7.0898 7.1117 10.5044 10.5235 11.6295 11.6935 13.1332 13.2426 14.3309 14.5028 15.0379 15.3606 15.5932 15.6928 19.3136 19.6473 19.8754 20.1525 22.8012 23.0080 23.8763 24.0906 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 = 0.1000 0.1732 0.2380 ( 1352 PWs) bands (ev): -69.3230 -69.3230 -37.6735 -37.6726 -25.5194 -25.5158 -25.4240 -25.4236 2.5837 2.5948 5.6625 5.6850 11.7255 11.8222 12.1141 12.1690 13.2808 13.4868 13.8589 14.0306 14.6150 14.7227 15.1051 15.2375 19.8267 20.0170 20.4483 20.6201 22.7541 23.0119 23.4892 23.7780 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 = 0.1000 0.1732-0.3570 ( 1340 PWs) bands (ev): -69.3229 -69.3229 -37.6737 -37.6728 -25.5195 -25.5160 -25.4253 -25.4250 3.0401 3.0402 4.9136 4.9344 12.1275 12.1858 12.6867 12.7076 13.3459 13.3607 13.8267 13.8881 14.1802 14.2033 14.9766 15.0027 19.9831 20.1547 20.6872 20.8428 22.7770 23.0375 23.3145 23.6403 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 = 0.1000 0.2887-0.0000 ( 1335 PWs) bands (ev): -69.3141 -69.3141 -37.7019 -37.6995 -25.6439 -25.6336 -25.4272 -25.4252 2.4821 2.5095 8.7423 8.7509 8.9454 8.9613 10.9154 10.9510 13.6166 13.7796 13.9442 14.1207 14.5826 14.6316 16.5341 16.5481 18.6715 18.9817 19.5558 19.7608 22.8188 23.0166 24.9183 25.1036 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 = 0.1000 0.2887 0.1190 ( 1330 PWs) bands (ev): -69.3140 -69.3140 -37.7020 -37.6997 -25.6439 -25.6336 -25.4286 -25.4266 2.6407 2.6688 7.4141 7.4631 10.2061 10.2407 11.1253 11.1663 13.3122 13.4938 13.8877 14.3008 14.5249 14.9790 15.9424 16.0018 19.0076 19.3646 20.0577 20.3132 22.5039 22.7365 24.4134 24.6614 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 = 0.1000 0.2887 0.2380 ( 1339 PWs) bands (ev): -69.3140 -69.3140 -37.7023 -37.7000 -25.6438 -25.6336 -25.4314 -25.4294 3.0389 3.0628 6.2414 6.3006 11.1306 11.2374 11.6826 11.7203 12.8280 12.9974 14.0896 14.3649 14.5857 14.9289 15.2226 15.2785 19.8703 20.1810 20.8752 21.1103 21.9421 22.1939 23.3132 23.6578 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 = 0.1000 0.2887-0.3570 ( 1340 PWs) bands (ev): -69.3140 -69.3140 -37.7024 -37.7001 -25.6438 -25.6336 -25.4327 -25.4308 3.3229 3.3242 5.7082 5.7731 11.6965 11.7417 11.8560 11.8828 12.5860 12.6254 14.3276 14.4262 14.5600 14.6289 14.9869 15.1134 20.5079 20.5680 21.4059 21.6711 21.7919 21.8286 22.4606 22.8259 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 = 0.1000 0.4041-0.0000 ( 1334 PWs) bands (ev): -69.3051 -69.3051 -37.7309 -37.7271 -25.7665 -25.7498 -25.4341 -25.4305 3.2417 3.2942 8.3349 8.3695 9.0690 9.1084 10.6475 10.6514 13.3087 13.5439 13.7310 14.0605 14.6367 14.8857 16.8057 16.8239 18.6823 18.8557 19.5126 19.5234 23.1336 23.3402 25.6280 25.8259 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 = 0.1000 0.4041 0.1190 ( 1330 PWs) bands (ev): -69.3051 -69.3051 -37.7310 -37.7272 -25.7663 -25.7496 -25.4353 -25.4318 3.3279 3.3781 7.5329 7.5992 9.9053 9.9656 10.7810 10.8787 12.9131 13.0443 13.7897 14.0856 15.1446 15.3851 16.2364 16.2571 18.8905 19.1393 19.8745 20.0403 22.7024 22.9393 24.8538 25.1267 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 = 0.1000 0.4041 0.2380 ( 1334 PWs) bands (ev): -69.3051 -69.3051 -37.7312 -37.7274 -25.7661 -25.7495 -25.4379 -25.4344 3.5239 3.5588 6.7453 6.8484 10.6535 10.7527 11.2710 11.3734 12.4947 12.6186 13.8107 14.0216 15.1179 15.2299 16.0350 16.1669 19.6751 19.9016 20.3811 20.4837 22.1505 22.3800 23.2836 23.6119 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 = 0.1000 0.4041-0.3570 ( 1342 PWs) bands (ev): -69.3051 -69.3051 -37.7314 -37.7276 -25.7660 -25.7494 -25.4392 -25.4357 3.6457 3.6506 6.4373 6.5610 10.8746 10.9298 11.7985 11.8421 12.1694 12.2913 13.8827 13.9293 14.9076 14.9337 16.1412 16.3183 20.2052 20.4629 21.0435 21.0462 21.4489 21.7966 22.5072 22.5840 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 = 0.1000 0.5196-0.0000 ( 1331 PWs) bands (ev): -69.2996 -69.2996 -37.7489 -37.7441 -25.8409 -25.8203 -25.4381 -25.4336 3.7984 3.8757 8.1061 8.1468 8.9180 8.9181 10.4084 10.4349 13.0409 13.2477 13.8740 14.2456 15.0489 15.4289 16.8925 16.9015 18.5384 18.8522 19.2721 19.8691 23.5313 23.7523 26.0003 26.1991 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 = 0.1000 0.5196 0.1190 ( 1331 PWs) bands (ev): -69.2996 -69.2996 -37.7490 -37.7443 -25.8407 -25.8202 -25.4393 -25.4348 3.8175 3.8861 7.4803 7.5642 9.7692 9.8697 10.4009 10.5481 12.6012 12.7245 14.0666 14.3708 15.7237 15.8903 16.3291 16.3637 18.7591 18.9909 19.4551 19.9386 23.1348 23.3671 24.9307 25.2441 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 = 0.1000 0.5196 0.2380 ( 1328 PWs) bands (ev): -69.2996 -69.2996 -37.7492 -37.7445 -25.8404 -25.8199 -25.4416 -25.4371 3.8521 3.8924 6.9597 7.0951 10.3101 10.4172 11.1521 11.3770 12.3226 12.3506 13.7995 14.1667 15.2362 15.2689 16.9162 17.0490 19.1567 19.3424 19.7395 20.1905 22.6320 22.8002 23.1942 23.4802 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 = 0.1000 0.5196-0.3570 ( 1322 PWs) bands (ev): -69.2995 -69.2995 -37.7493 -37.7446 -25.8402 -25.8197 -25.4428 -25.4383 3.8731 3.8819 6.7943 6.9576 10.2986 10.3692 12.0508 12.1189 12.3571 12.4308 13.4421 13.4993 14.8257 14.8363 17.3199 17.4257 19.5114 19.7638 20.3832 20.8990 21.3647 21.5078 22.8584 22.9933 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 = 0.2000 0.3464-0.0000 ( 1327 PWs) bands (ev): -69.3061 -69.3061 -37.7285 -37.7232 -25.7473 -25.7231 -25.4461 -25.4401 3.1402 3.2103 8.4338 8.4843 9.3353 9.4270 10.5516 10.5769 12.9955 13.2514 13.3966 13.7366 14.4585 14.7385 17.3140 17.3357 18.7482 19.0767 19.4615 19.5555 22.7461 23.0203 25.5563 25.8083 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 = 0.2000 0.3464 0.1190 ( 1326 PWs) bands (ev): -69.3061 -69.3061 -37.7286 -37.7233 -25.7471 -25.7229 -25.4474 -25.4414 3.2395 3.3029 7.6203 7.7212 10.0803 10.1573 10.8127 10.8778 12.6277 12.7464 13.5422 13.8150 14.9424 15.2311 16.5926 16.6204 18.9152 19.3511 19.9041 20.1750 22.3544 22.6657 24.7960 25.1423 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 = 0.2000 0.3464 0.2380 ( 1337 PWs) bands (ev): -69.3061 -69.3061 -37.7289 -37.7236 -25.7468 -25.7227 -25.4501 -25.4442 3.4695 3.5092 6.7539 6.9002 10.8540 10.9451 11.2008 11.3359 12.1874 12.4091 13.8712 14.0094 15.0792 15.2362 16.0296 16.1621 19.5917 20.0446 20.3026 20.6404 21.8909 22.0940 23.3571 23.7044 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 = 0.2000 0.3464-0.3570 ( 1348 PWs) bands (ev): -69.3061 -69.3061 -37.7290 -37.7238 -25.7467 -25.7227 -25.4515 -25.4456 3.6143 3.6206 6.4014 6.5732 11.1492 11.2957 11.6350 11.6725 11.7832 11.9719 14.2077 14.2523 14.8518 14.8732 15.9806 16.2299 20.2017 20.5533 20.6710 20.7548 21.3526 21.8998 22.6299 22.7318 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 = 0.2000 0.4619-0.0000 ( 1331 PWs) bands (ev): -69.2996 -69.2996 -37.7500 -37.7424 -25.8282 -25.7923 -25.4637 -25.4537 3.7543 3.8745 8.2466 8.3222 9.4531 9.5316 10.4633 10.4914 12.3197 12.5637 12.9089 13.2177 14.7991 15.1854 17.8818 17.9071 18.6039 18.8376 19.5980 20.2212 22.8611 23.1809 25.9504 26.2408 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 = 0.2000 0.4619 0.1190 ( 1330 PWs) bands (ev): -69.2996 -69.2996 -37.7501 -37.7425 -25.8280 -25.7921 -25.4650 -25.4550 3.7860 3.8861 7.7040 7.8480 10.0672 10.1459 10.5869 10.6901 11.9948 12.1227 13.2275 13.5572 15.3834 15.6628 16.9825 17.0132 18.9923 19.1742 19.6165 20.1906 22.5978 22.9373 24.8273 25.2368 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 = 0.2000 0.4619 0.2380 ( 1326 PWs) bands (ev): -69.2996 -69.2996 -37.7504 -37.7428 -25.8275 -25.7917 -25.4675 -25.4575 3.8518 3.9029 7.1134 7.3481 10.4041 10.5307 11.0803 11.1903 12.2116 12.2575 13.4418 13.6838 15.5778 15.6175 16.6389 16.8102 19.1077 19.3786 19.6006 20.1677 22.2108 22.3053 23.4437 23.6008 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 = 0.2000 0.4619-0.3570 ( 1328 PWs) bands (ev): -69.2996 -69.2996 -37.7505 -37.7429 -25.8273 -25.7915 -25.4687 -25.4588 3.8899 3.9040 6.8977 7.1760 10.2988 10.4269 11.7329 11.8335 12.1839 12.2962 13.7116 13.7506 14.9542 14.9850 17.0275 17.2711 19.0990 19.4317 20.2401 20.7974 20.9917 21.1280 23.1006 23.3355 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 = 0.2000 0.5774-0.0000 ( 1318 PWs) bands (ev): -69.2971 -69.2971 -37.7582 -37.7497 -25.8587 -25.8183 -25.4706 -25.4590 4.0162 4.1629 8.1890 8.2742 9.4654 9.4856 10.4221 10.4491 12.0693 12.3112 12.7147 13.0455 15.0807 15.5724 18.0443 18.0481 18.2055 18.3575 20.1020 20.7977 22.9664 23.3074 26.0555 26.3710 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 0.9979 0.9972 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1190 ( 1325 PWs) bands (ev): -69.2971 -69.2971 -37.7584 -37.7498 -25.8584 -25.8180 -25.4719 -25.4603 4.0157 4.1330 7.7085 7.8684 10.1768 10.2655 10.4058 10.5027 11.6829 11.8027 13.2408 13.5800 15.6267 15.9640 17.1055 17.1633 18.4627 18.6861 19.8729 20.5726 22.8871 23.2113 24.6253 25.0689 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 = 0.2000 0.5774 0.2380 ( 1324 PWs) bands (ev): -69.2971 -69.2971 -37.7586 -37.7501 -25.8579 -25.8176 -25.4743 -25.4628 4.0108 4.0659 7.2192 7.4877 10.1295 10.2723 11.3492 11.4303 11.9306 12.0762 13.4516 13.8146 15.6202 15.6358 17.0126 17.1248 18.5382 18.7566 19.5027 20.2407 22.3622 22.5367 23.3313 23.5167 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 = 0.2000 0.5774-0.3570 ( 1314 PWs) bands (ev): -69.2970 -69.2970 -37.7587 -37.7502 -25.8576 -25.8173 -25.4755 -25.4640 4.0085 4.0269 7.0536 7.3725 9.9625 10.0895 11.8409 11.9819 12.6417 12.7672 13.4557 13.5169 14.6780 14.6960 17.8258 17.9436 18.5347 18.6985 19.7998 20.4217 20.9472 21.2227 23.2467 23.5319 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 = 0.3000 0.5196-0.0000 ( 1328 PWs) bands (ev): -69.2962 -69.2962 -37.7618 -37.7518 -25.8622 -25.8125 -25.4886 -25.4726 4.0948 4.2682 8.2644 8.3761 9.8510 9.9824 10.5719 10.6197 11.6559 11.8408 11.9287 12.1876 15.1029 15.6532 17.8916 17.9198 18.7057 18.7149 20.5824 21.2712 22.5916 22.9802 26.0644 26.4046 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 = 0.3000 0.5196 0.1190 ( 1329 PWs) bands (ev): -69.2962 -69.2962 -37.7619 -37.7519 -25.8619 -25.8122 -25.4899 -25.4739 4.0887 4.2250 7.8487 8.0559 10.4380 10.4673 10.5671 10.6813 11.2748 11.4064 12.6159 12.9421 15.6059 16.0339 17.4321 17.4391 18.3367 18.3871 20.2457 20.9000 22.7635 23.1060 24.4735 24.9312 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 = 0.3000 0.5196 0.2380 ( 1319 PWs) bands (ev): -69.2961 -69.2961 -37.7621 -37.7521 -25.8612 -25.8116 -25.4923 -25.4763 4.0752 4.1367 7.3577 7.6909 10.0021 10.1640 11.3589 11.4635 12.0847 12.2169 13.1034 13.3709 15.8075 15.8132 16.9555 17.1352 18.2250 18.3525 19.5800 20.2804 22.1364 22.4219 23.3626 23.6512 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 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.3570 ( 1326 PWs) bands (ev): -69.2961 -69.2961 -37.7622 -37.7523 -25.8609 -25.8114 -25.4936 -25.4776 4.0684 4.0912 7.1789 7.5658 9.7936 9.9367 11.8442 11.9814 12.7921 13.0460 13.3858 13.5216 14.5496 14.5650 17.8078 17.9221 18.3238 18.5388 19.4017 20.1438 20.7391 21.0705 23.4434 23.7894 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 18.1280 ev ! total energy = -224.54870036 Ry Harris-Foulkes estimate = -224.54870035 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -49.08305564 Ry hartree contribution = 38.07533625 Ry xc contribution = -47.37156140 Ry ewald contribution = -166.16941886 Ry smearing contrib. (-TS) = -0.00000070 Ry convergence has been achieved in 9 iterations Writing output data file OsC2.save init_run : 7.71s CPU 18.75s WALL ( 1 calls) electrons : 28.86s CPU 31.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 2.20s WALL ( 1 calls) potinit : 0.16s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 24.43s CPU 24.91s WALL ( 9 calls) sum_band : 3.72s CPU 4.19s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.88s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.04s CPU 0.47s WALL ( 10 calls) newd : 0.72s CPU 0.91s WALL ( 10 calls) mix_rho : 0.10s CPU 1.18s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.08s WALL ( 1064 calls) cegterg : 23.49s CPU 23.57s WALL ( 504 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.45s WALL ( 504 calls) addusdens : 0.12s CPU 0.12s WALL ( 9 calls) Called by *egterg: h_psi : 13.49s CPU 14.70s WALL ( 1483 calls) s_psi : 1.06s CPU 1.19s WALL ( 1483 calls) g_psi : 0.01s CPU 0.02s WALL ( 923 calls) cdiaghg : 5.00s CPU 4.94s WALL ( 1427 calls) cegterg:over : 1.95s CPU 1.62s WALL ( 923 calls) cegterg:upda : 0.03s CPU 0.18s WALL ( 923 calls) cegterg:last : 0.02s CPU 0.11s WALL ( 504 calls) Called by h_psi: h_psi:vloc : 11.10s CPU 11.61s WALL ( 1483 calls) h_psi:vnl : 2.38s CPU 3.06s WALL ( 1483 calls) add_vuspsi : 0.40s CPU 0.81s WALL ( 1483 calls) General routines calbec : 2.76s CPU 2.68s WALL ( 1987 calls) fft : 0.30s CPU 1.57s WALL ( 294 calls) ffts : 0.02s CPU 0.09s WALL ( 76 calls) fftw : 12.96s CPU 13.41s WALL ( 185352 calls) interpolate : 0.06s CPU 0.15s WALL ( 76 calls) Parallel routines fft_scatter : 8.98s CPU 9.76s WALL ( 185722 calls) PWSCF : 0m43.25s CPU 1m14.67s WALL This run was terminated on: 17:30:30 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=