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 16 9 3 492 223 37 Max 17 10 4 500 236 43 Sum 769 475 151 23817 11009 1921 bravais-lattice index = 14 lattice parameter (alat) = 5.5237 a.u. unit-cell volume = 195.1868 (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 = 56.0000 Ry charge density cutoff = 374.0000 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)= 5.523669 celldm(2)= 1.000000 celldm(3)= 1.337325 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 1.337325 ) 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 0.747762 ) PseudoPot. # 1 for W read from file: /home/autes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W( 1.00) N 5.00 14.00670 N( 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= 48 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020576 k( 2) = ( 0.0000000 0.0000000 0.1246269), wk = 0.0041152 k( 3) = ( 0.0000000 0.0000000 0.2492539), wk = 0.0041152 k( 4) = ( 0.0000000 0.0000000 -0.3738808), wk = 0.0020576 k( 5) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0123457 k( 6) = ( 0.0000000 0.1283001 0.1246269), wk = 0.0246914 k( 7) = ( 0.0000000 0.1283001 0.2492539), wk = 0.0246914 k( 8) = ( 0.0000000 0.1283001 -0.3738808), wk = 0.0123457 k( 9) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0123457 k( 10) = ( 0.0000000 0.2566001 0.1246269), wk = 0.0246914 k( 11) = ( 0.0000000 0.2566001 0.2492539), wk = 0.0246914 k( 12) = ( 0.0000000 0.2566001 -0.3738808), wk = 0.0123457 k( 13) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0123457 k( 14) = ( 0.0000000 0.3849002 0.1246269), wk = 0.0246914 k( 15) = ( 0.0000000 0.3849002 0.2492539), wk = 0.0246914 k( 16) = ( 0.0000000 0.3849002 -0.3738808), wk = 0.0123457 k( 17) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0123457 k( 18) = ( 0.0000000 0.5132002 0.1246269), wk = 0.0246914 k( 19) = ( 0.0000000 0.5132002 0.2492539), wk = 0.0246914 k( 20) = ( 0.0000000 0.5132002 -0.3738808), wk = 0.0123457 k( 21) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0123457 k( 22) = ( 0.1111111 0.1924501 0.1246269), wk = 0.0246914 k( 23) = ( 0.1111111 0.1924501 0.2492539), wk = 0.0246914 k( 24) = ( 0.1111111 0.1924501 -0.3738808), wk = 0.0123457 k( 25) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0246914 k( 26) = ( 0.1111111 0.3207501 0.1246269), wk = 0.0493827 k( 27) = ( 0.1111111 0.3207501 0.2492539), wk = 0.0493827 k( 28) = ( 0.1111111 0.3207501 -0.3738808), wk = 0.0246914 k( 29) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0246914 k( 30) = ( 0.1111111 0.4490502 0.1246269), wk = 0.0493827 k( 31) = ( 0.1111111 0.4490502 0.2492539), wk = 0.0493827 k( 32) = ( 0.1111111 0.4490502 -0.3738808), wk = 0.0246914 k( 33) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0123457 k( 34) = ( 0.1111111 0.5773503 0.1246269), wk = 0.0246914 k( 35) = ( 0.1111111 0.5773503 0.2492539), wk = 0.0246914 k( 36) = ( 0.1111111 0.5773503 -0.3738808), wk = 0.0123457 k( 37) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0123457 k( 38) = ( 0.2222222 0.3849002 0.1246269), wk = 0.0246914 k( 39) = ( 0.2222222 0.3849002 0.2492539), wk = 0.0246914 k( 40) = ( 0.2222222 0.3849002 -0.3738808), wk = 0.0123457 k( 41) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0246914 k( 42) = ( 0.2222222 0.5132002 0.1246269), wk = 0.0493827 k( 43) = ( 0.2222222 0.5132002 0.2492539), wk = 0.0493827 k( 44) = ( 0.2222222 0.5132002 -0.3738808), wk = 0.0246914 k( 45) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0041152 k( 46) = ( 0.3333333 0.5773503 0.1246269), wk = 0.0082305 k( 47) = ( 0.3333333 0.5773503 0.2492539), wk = 0.0082305 k( 48) = ( 0.3333333 0.5773503 -0.3738808), wk = 0.0041152 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020576 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0041152 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0041152 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0020576 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0123457 k( 6) = ( 0.0000000 0.1111111 0.1666667), wk = 0.0246914 k( 7) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 8) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0123457 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0123457 k( 10) = ( 0.0000000 0.2222222 0.1666667), wk = 0.0246914 k( 11) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 12) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0123457 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0123457 k( 14) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0246914 k( 15) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 16) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0123457 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0123457 k( 18) = ( 0.0000000 0.4444444 0.1666667), wk = 0.0246914 k( 19) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 20) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0123457 k( 21) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0123457 k( 22) = ( 0.1111111 0.1111111 0.1666667), wk = 0.0246914 k( 23) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0246914 k( 24) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0123457 k( 25) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0246914 k( 26) = ( 0.1111111 0.2222222 0.1666667), wk = 0.0493827 k( 27) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 28) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0246914 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0246914 k( 30) = ( 0.1111111 0.3333333 0.1666667), wk = 0.0493827 k( 31) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 32) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0246914 k( 33) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0123457 k( 34) = ( 0.1111111 0.4444444 0.1666667), wk = 0.0246914 k( 35) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0246914 k( 36) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0123457 k( 37) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0123457 k( 38) = ( 0.2222222 0.2222222 0.1666667), wk = 0.0246914 k( 39) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0246914 k( 40) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0123457 k( 41) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0246914 k( 42) = ( 0.2222222 0.3333333 0.1666667), wk = 0.0493827 k( 43) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 44) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0246914 k( 45) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0041152 k( 46) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0082305 k( 47) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0082305 k( 48) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0041152 Dense grid: 23817 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 11009 G-vectors FFT dimensions: ( 27, 27, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 72, 32) NL pseudopotentials 0.03 Mb ( 36, 62) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 494) G-vector shells 0.00 Mb ( 244) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 72, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 23.99942, renormalised to 24.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 52.9 secs per-process dynamical memory: 26.3 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 9.140E-03 0.000E+00 total cpu time spent up to now is 59.8 secs total energy = -199.15466375 Ry Harris-Foulkes estimate = -199.40215799 Ry estimated scf accuracy < 0.66495033 Ry iteration # 2 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 2.5 negative rho (up, down): 1.071E-02 0.000E+00 total cpu time spent up to now is 63.8 secs total energy = -198.89522514 Ry Harris-Foulkes estimate = -199.32028749 Ry estimated scf accuracy < 26.68415091 Ry iteration # 3 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 2.3 negative rho (up, down): 2.876E-03 0.000E+00 total cpu time spent up to now is 67.1 secs total energy = -199.07591812 Ry Harris-Foulkes estimate = -199.06010827 Ry estimated scf accuracy < 0.09910707 Ry iteration # 4 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 2.1 negative rho (up, down): 2.106E-03 0.000E+00 total cpu time spent up to now is 69.9 secs total energy = -199.12668944 Ry Harris-Foulkes estimate = -199.08632394 Ry estimated scf accuracy < 0.02470457 Ry iteration # 5 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.0 negative rho (up, down): 3.112E-04 0.000E+00 total cpu time spent up to now is 72.9 secs total energy = -199.15252269 Ry Harris-Foulkes estimate = -199.12976536 Ry estimated scf accuracy < 0.12790591 Ry iteration # 6 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 75.2 secs total energy = -199.17011401 Ry Harris-Foulkes estimate = -199.15272753 Ry estimated scf accuracy < 0.12211957 Ry iteration # 7 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 77.6 secs total energy = -199.18399552 Ry Harris-Foulkes estimate = -199.17019164 Ry estimated scf accuracy < 0.10968007 Ry iteration # 8 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 80.0 secs total energy = -199.19463643 Ry Harris-Foulkes estimate = -199.18401582 Ry estimated scf accuracy < 0.10454126 Ry iteration # 9 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 82.4 secs total energy = -199.20240350 Ry Harris-Foulkes estimate = -199.19464811 Ry estimated scf accuracy < 0.09901394 Ry iteration # 10 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 84.7 secs total energy = -199.20875701 Ry Harris-Foulkes estimate = -199.20242691 Ry estimated scf accuracy < 0.07833447 Ry iteration # 11 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 87.1 secs total energy = -199.21962888 Ry Harris-Foulkes estimate = -199.20892470 Ry estimated scf accuracy < 0.03048495 Ry iteration # 12 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 89.4 secs total energy = -199.23338985 Ry Harris-Foulkes estimate = -199.21978215 Ry estimated scf accuracy < 0.00716567 Ry iteration # 13 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-05, avg # of iterations = 1.0 total cpu time spent up to now is 91.8 secs total energy = -199.24262468 Ry Harris-Foulkes estimate = -199.23343018 Ry estimated scf accuracy < 0.00425425 Ry iteration # 14 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 94.2 secs total energy = -199.24946903 Ry Harris-Foulkes estimate = -199.24265542 Ry estimated scf accuracy < 0.00147114 Ry iteration # 15 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-06, avg # of iterations = 1.1 total cpu time spent up to now is 96.6 secs total energy = -199.25291915 Ry Harris-Foulkes estimate = -199.24948071 Ry estimated scf accuracy < 0.00192306 Ry iteration # 16 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-06, avg # of iterations = 1.1 total cpu time spent up to now is 98.9 secs total energy = -199.25551401 Ry Harris-Foulkes estimate = -199.25292617 Ry estimated scf accuracy < 0.00101727 Ry iteration # 17 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-06, avg # of iterations = 2.2 total cpu time spent up to now is 102.0 secs total energy = -199.25551614 Ry Harris-Foulkes estimate = -199.25557058 Ry estimated scf accuracy < 0.00853190 Ry iteration # 18 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-06, avg # of iterations = 1.0 total cpu time spent up to now is 104.3 secs total energy = -199.25579449 Ry Harris-Foulkes estimate = -199.25551897 Ry estimated scf accuracy < 0.00651630 Ry iteration # 19 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-06, avg # of iterations = 1.0 total cpu time spent up to now is 106.7 secs total energy = -199.25566626 Ry Harris-Foulkes estimate = -199.25579465 Ry estimated scf accuracy < 0.00663229 Ry iteration # 20 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-06, avg # of iterations = 1.7 total cpu time spent up to now is 109.3 secs total energy = -199.25674862 Ry Harris-Foulkes estimate = -199.25570304 Ry estimated scf accuracy < 0.00102780 Ry iteration # 21 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-06, avg # of iterations = 1.0 total cpu time spent up to now is 111.6 secs total energy = -199.25741280 Ry Harris-Foulkes estimate = -199.25674951 Ry estimated scf accuracy < 0.00098663 Ry iteration # 22 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 1.0 total cpu time spent up to now is 114.0 secs total energy = -199.25761115 Ry Harris-Foulkes estimate = -199.25741527 Ry estimated scf accuracy < 0.00189747 Ry iteration # 23 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 1.0 total cpu time spent up to now is 116.3 secs total energy = -199.25785717 Ry Harris-Foulkes estimate = -199.25761149 Ry estimated scf accuracy < 0.00161008 Ry iteration # 24 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 1.0 total cpu time spent up to now is 118.7 secs total energy = -199.25771251 Ry Harris-Foulkes estimate = -199.25786205 Ry estimated scf accuracy < 0.00343376 Ry iteration # 25 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 1.0 total cpu time spent up to now is 121.1 secs total energy = -199.25767372 Ry Harris-Foulkes estimate = -199.25771545 Ry estimated scf accuracy < 0.00204713 Ry iteration # 26 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 1.4 total cpu time spent up to now is 123.5 secs total energy = -199.25817140 Ry Harris-Foulkes estimate = -199.25769609 Ry estimated scf accuracy < 0.00002688 Ry iteration # 27 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.1 total cpu time spent up to now is 125.9 secs total energy = -199.25838719 Ry Harris-Foulkes estimate = -199.25817178 Ry estimated scf accuracy < 0.00003700 Ry iteration # 28 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 128.8 secs total energy = -199.25861168 Ry Harris-Foulkes estimate = -199.25839164 Ry estimated scf accuracy < 0.00013566 Ry iteration # 29 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.7 total cpu time spent up to now is 131.4 secs total energy = -199.25868449 Ry Harris-Foulkes estimate = -199.25861258 Ry estimated scf accuracy < 0.00001078 Ry iteration # 30 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 2.2 total cpu time spent up to now is 134.4 secs total energy = -199.25867559 Ry Harris-Foulkes estimate = -199.25868797 Ry estimated scf accuracy < 0.00016804 Ry iteration # 31 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 137.2 secs total energy = -199.25869816 Ry Harris-Foulkes estimate = -199.25867677 Ry estimated scf accuracy < 0.00001319 Ry iteration # 32 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 1.6 total cpu time spent up to now is 139.8 secs total energy = -199.25870008 Ry Harris-Foulkes estimate = -199.25869851 Ry estimated scf accuracy < 0.00007686 Ry iteration # 33 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 142.2 secs total energy = -199.25869943 Ry Harris-Foulkes estimate = -199.25870009 Ry estimated scf accuracy < 0.00008953 Ry iteration # 34 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 144.5 secs total energy = -199.25869910 Ry Harris-Foulkes estimate = -199.25869943 Ry estimated scf accuracy < 0.00008881 Ry iteration # 35 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 146.9 secs total energy = -199.25869786 Ry Harris-Foulkes estimate = -199.25869910 Ry estimated scf accuracy < 0.00008954 Ry iteration # 36 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 149.2 secs total energy = -199.25870075 Ry Harris-Foulkes estimate = -199.25869789 Ry estimated scf accuracy < 0.00006513 Ry iteration # 37 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 151.6 secs total energy = -199.25869667 Ry Harris-Foulkes estimate = -199.25870075 Ry estimated scf accuracy < 0.00007233 Ry iteration # 38 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 154.4 secs total energy = -199.25871303 Ry Harris-Foulkes estimate = -199.25869757 Ry estimated scf accuracy < 0.00000011 Ry iteration # 39 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 2.4 total cpu time spent up to now is 157.5 secs total energy = -199.25871772 Ry Harris-Foulkes estimate = -199.25871310 Ry estimated scf accuracy < 0.00000679 Ry iteration # 40 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 160.3 secs total energy = -199.25872139 Ry Harris-Foulkes estimate = -199.25871774 Ry estimated scf accuracy < 0.00000261 Ry iteration # 41 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 2.1 total cpu time spent up to now is 163.5 secs total energy = -199.25872465 Ry Harris-Foulkes estimate = -199.25872141 Ry estimated scf accuracy < 0.00000017 Ry iteration # 42 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 1.0 total cpu time spent up to now is 165.9 secs total energy = -199.25872603 Ry Harris-Foulkes estimate = -199.25872465 Ry estimated scf accuracy < 0.00000050 Ry iteration # 43 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 168.7 secs total energy = -199.25872744 Ry Harris-Foulkes estimate = -199.25872605 Ry estimated scf accuracy < 0.00000014 Ry iteration # 44 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 2.1 total cpu time spent up to now is 171.6 secs total energy = -199.25872773 Ry Harris-Foulkes estimate = -199.25872746 Ry estimated scf accuracy < 0.00000071 Ry iteration # 45 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 1.0 total cpu time spent up to now is 174.0 secs total energy = -199.25872775 Ry Harris-Foulkes estimate = -199.25872773 Ry estimated scf accuracy < 0.00000077 Ry iteration # 46 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 2.1 total cpu time spent up to now is 177.0 secs total energy = -199.25872826 Ry Harris-Foulkes estimate = -199.25872778 Ry estimated scf accuracy < 0.00000057 Ry iteration # 47 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 179.8 secs total energy = -199.25872831 Ry Harris-Foulkes estimate = -199.25872827 Ry estimated scf accuracy < 0.00000015 Ry iteration # 48 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 1.0 total cpu time spent up to now is 182.2 secs total energy = -199.25872833 Ry Harris-Foulkes estimate = -199.25872831 Ry estimated scf accuracy < 0.00000019 Ry iteration # 49 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 1.0 total cpu time spent up to now is 184.6 secs total energy = -199.25872835 Ry Harris-Foulkes estimate = -199.25872833 Ry estimated scf accuracy < 0.00000009 Ry iteration # 50 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 1.0 total cpu time spent up to now is 186.9 secs total energy = -199.25872838 Ry Harris-Foulkes estimate = -199.25872835 Ry estimated scf accuracy < 0.00000002 Ry iteration # 51 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 189.7 secs total energy = -199.25872842 Ry Harris-Foulkes estimate = -199.25872838 Ry estimated scf accuracy < 0.00000005 Ry iteration # 52 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.68E-11, avg # of iterations = 1.6 total cpu time spent up to now is 192.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1385 PWs) bands (ev): -57.0803 -57.0803 -28.3806 -28.3806 -18.6678 -18.6678 -18.4451 -18.4451 -3.1064 -3.1064 5.5572 5.5572 6.3944 6.3944 11.4402 11.4402 11.5584 11.5584 15.3173 15.3173 15.5035 15.5035 16.4725 16.4725 18.7139 18.7139 19.1396 19.1396 20.9914 20.9914 21.6900 21.6900 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 0.1246 ( 1403 PWs) bands (ev): -57.0802 -57.0802 -28.3817 -28.3817 -18.6774 -18.6774 -18.4446 -18.4446 -2.9020 -2.9020 3.9373 3.9373 8.2167 8.2167 11.5597 11.6241 11.7028 11.7028 14.7716 14.8451 14.8451 15.0175 16.2205 16.2205 19.0834 19.5387 19.5387 19.5420 21.1044 21.1044 21.6762 21.6764 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 0.2493 ( 1386 PWs) bands (ev): -57.0800 -57.0800 -28.3836 -28.3836 -18.6964 -18.6964 -18.4434 -18.4434 -2.4036 -2.4036 2.3705 2.3705 10.4059 10.4059 11.9707 12.0964 12.1077 12.1077 13.7067 13.9436 13.9436 13.9522 15.2994 15.2994 19.8284 19.9004 19.9004 20.2983 21.6838 21.6838 21.6956 21.9489 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 0.0000-0.3739 ( 1398 PWs) bands (ev): -57.0799 -57.0799 -28.3847 -28.3847 -18.7058 -18.7058 -18.4430 -18.4430 -2.0757 -2.0757 1.6838 1.6838 11.7906 11.7906 12.4886 12.4886 12.5401 12.5401 13.0833 13.0833 13.3638 13.3638 14.3066 14.3066 19.9186 19.9186 20.2177 20.2177 22.0494 22.0494 22.2220 22.2220 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 0.1283-0.0000 ( 1383 PWs) bands (ev): -57.0736 -57.0736 -28.4002 -28.4002 -18.6830 -18.6830 -18.5183 -18.5183 -2.9493 -2.9493 5.4178 5.4178 6.6387 6.6387 10.9924 10.9924 11.6613 11.6613 15.0977 15.0977 15.3692 15.3692 16.1046 16.1046 18.8633 18.8633 19.2408 19.2408 21.7309 21.7309 22.0074 22.0074 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 0.1283 0.1246 ( 1395 PWs) bands (ev): -57.0736 -57.0736 -28.4012 -28.4012 -18.6919 -18.6916 -18.5179 -18.5178 -2.7671 -2.7624 4.0137 4.0262 8.2348 8.2443 11.1382 11.1843 11.7593 11.7863 14.5454 14.6869 14.7209 14.8432 16.0055 16.0951 19.2395 19.4602 19.6576 19.7446 21.5158 21.5550 21.9942 22.0792 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 0.1283 0.2493 ( 1401 PWs) bands (ev): -57.0734 -57.0734 -28.4031 -28.4031 -18.7093 -18.7090 -18.5170 -18.5169 -2.3267 -2.3206 2.5610 2.5711 10.2723 10.2787 11.6165 11.7000 12.0470 12.0908 13.4969 13.6762 13.9437 14.0076 15.3559 15.3913 19.9573 20.0530 20.1223 20.4582 21.3399 21.5159 21.9129 22.0823 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 0.1283-0.3739 ( 1398 PWs) bands (ev): -57.0733 -57.0733 -28.4040 -28.4040 -18.7177 -18.7177 -18.5165 -18.5165 -2.0439 -2.0439 1.9431 1.9431 11.3858 11.3858 12.2856 12.2856 12.3449 12.3449 12.7881 12.7881 13.5589 13.5589 14.5972 14.5972 20.1111 20.1111 20.4489 20.4489 21.5290 21.5290 22.0565 22.0565 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 0.2566-0.0000 ( 1377 PWs) bands (ev): -57.0568 -57.0568 -28.4504 -28.4504 -18.8091 -18.8091 -18.6071 -18.6071 -2.5473 -2.5473 5.0863 5.0863 7.1788 7.1788 10.0353 10.0353 12.0193 12.0193 14.5248 14.5248 15.0676 15.0676 15.4575 15.4575 19.2484 19.2484 19.6720 19.6720 21.8779 21.8779 23.2075 23.2075 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 0.2566 0.1246 ( 1383 PWs) bands (ev): -57.0567 -57.0567 -28.4512 -28.4511 -18.8122 -18.8112 -18.6110 -18.6107 -2.4277 -2.4100 4.1410 4.1821 8.3026 8.3298 10.1853 10.2630 11.9496 11.9813 14.0745 14.3323 14.5000 14.5502 15.6980 15.8857 19.5493 19.5706 19.9624 20.0044 21.5758 21.5874 22.8889 22.9825 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 0.2566 0.2493 ( 1386 PWs) bands (ev): -57.0566 -57.0566 -28.4528 -28.4527 -18.8180 -18.8169 -18.6180 -18.6177 -2.1390 -2.1182 3.0217 3.0555 9.9082 9.9132 10.7896 10.9041 11.8382 11.8676 12.9899 13.2012 14.3813 14.4411 15.6296 15.7240 20.0075 20.0571 20.4621 20.6527 21.0826 21.1030 22.2414 22.4096 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 0.2566-0.3739 ( 1400 PWs) bands (ev): -57.0565 -57.0565 -28.4536 -28.4536 -18.8206 -18.8206 -18.6211 -18.6211 -1.9602 -1.9602 2.5775 2.5775 10.5268 10.5268 11.7833 11.7833 11.8576 11.8576 12.1402 12.1402 14.3817 14.3817 15.3371 15.3371 20.2665 20.2665 20.6678 20.6678 21.1490 21.1490 21.8407 21.8407 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 0.3849-0.0000 ( 1380 PWs) bands (ev): -57.0376 -57.0376 -28.5085 -28.5085 -19.0267 -19.0267 -18.6194 -18.6194 -2.0763 -2.0763 4.7338 4.7338 7.5138 7.5138 9.3431 9.3431 12.3591 12.3591 13.9868 13.9868 14.6771 14.6771 15.1799 15.1799 19.8843 19.8843 20.2617 20.2617 22.3462 22.3462 24.1733 24.1733 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 0.1246 ( 1377 PWs) bands (ev): -57.0376 -57.0376 -28.5091 -28.5090 -19.0272 -19.0259 -18.6239 -18.6239 -2.0414 -2.0070 4.1816 4.2445 8.2990 8.3291 9.4138 9.5553 11.9697 11.9964 13.7776 14.1433 14.4979 14.5241 15.4526 15.6531 19.9245 20.0607 20.3570 20.4565 22.0440 22.0769 23.7224 23.7926 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 0.2493 ( 1380 PWs) bands (ev): -57.0374 -57.0374 -28.5103 -28.5101 -19.0270 -19.0257 -18.6328 -18.6327 -1.9340 -1.8976 3.4884 3.5405 9.4080 9.4501 10.0969 10.2537 11.4866 11.5020 12.7330 13.0543 15.1491 15.2046 15.8234 15.9460 19.7769 19.9613 20.6948 20.9115 21.6045 21.6681 22.7252 22.8615 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 0.3849-0.3739 ( 1384 PWs) bands (ev): -57.0373 -57.0373 -28.5108 -28.5108 -19.0263 -19.0263 -18.6371 -18.6371 -1.8592 -1.8592 3.2398 3.2398 9.6698 9.6698 11.2998 11.2998 11.3818 11.3818 11.8516 11.8516 15.4653 15.4653 15.9596 15.9596 19.6904 19.6904 21.2619 21.2619 21.4972 21.4972 21.9228 21.9228 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 0.5132-0.0000 ( 1368 PWs) bands (ev): -57.0251 -57.0251 -28.5469 -28.5469 -19.1694 -19.1694 -18.6190 -18.6190 -1.7560 -1.7560 4.5145 4.5145 7.4647 7.4647 9.1014 9.1014 12.5328 12.5328 13.6829 13.6829 14.4143 14.4143 15.3197 15.3197 20.4313 20.4313 20.9329 20.9329 22.8124 22.8124 24.7595 24.7595 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 0.5132 0.1246 ( 1369 PWs) bands (ev): -57.0250 -57.0250 -28.5474 -28.5473 -19.1692 -19.1678 -18.6231 -18.6229 -1.7861 -1.7395 4.1607 4.2298 8.1769 8.1848 9.0585 9.2358 11.8886 11.9101 13.7917 14.2354 14.5739 14.5970 15.3069 15.4810 20.4397 20.6135 20.9657 21.0737 22.5107 22.6145 24.1772 24.2417 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 0.5132 0.2493 ( 1376 PWs) bands (ev): -57.0249 -57.0249 -28.5484 -28.5482 -19.1674 -19.1659 -18.6310 -18.6309 -1.8029 -1.7567 3.7468 3.8015 9.0445 9.1473 9.7370 9.9065 11.2488 11.2593 12.8500 13.2800 15.5140 15.5156 15.7808 15.8418 20.5366 20.7620 21.0810 21.3032 22.0303 22.1366 22.9758 23.0981 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 0.5132-0.3739 ( 1382 PWs) bands (ev): -57.0248 -57.0248 -28.5488 -28.5488 -19.1658 -19.1658 -18.6349 -18.6349 -1.7899 -1.7899 3.6199 3.6199 9.1504 9.1504 11.0199 11.0199 11.1217 11.1217 11.9846 11.9846 15.6826 15.6826 16.3148 16.3148 20.6667 20.6667 21.4166 21.4166 21.7030 21.7030 22.2677 22.2677 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 = 0.1111 0.1925-0.0000 ( 1367 PWs) bands (ev): -57.0619 -57.0619 -28.4368 -28.4332 -18.7533 -18.7496 -18.6059 -18.5968 -2.6795 -2.6597 5.1852 5.1873 7.0279 7.0593 10.2658 10.3317 11.8177 11.9433 14.4600 14.5309 15.3045 15.4211 15.5608 15.7041 18.9790 19.3166 19.3905 19.6492 21.6486 21.8590 22.8664 23.0464 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 = 0.1111 0.1925 0.1246 ( 1386 PWs) bands (ev): -57.0618 -57.0618 -28.4377 -28.4341 -18.7575 -18.7545 -18.6087 -18.5990 -2.5339 -2.5127 4.1112 4.1535 8.2881 8.3210 10.4501 10.5330 11.8304 11.9336 14.0535 14.2111 14.7434 14.7608 15.8064 15.9697 19.3043 19.7121 19.7512 20.0428 21.3620 21.6005 22.6041 22.8190 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 = 0.1111 0.1925 0.2493 ( 1387 PWs) bands (ev): -57.0617 -57.0617 -28.4393 -28.4358 -18.7663 -18.7646 -18.6136 -18.6028 -2.1953 -2.1776 2.8778 2.9277 10.0399 10.0652 10.9908 11.1005 11.9023 11.9558 13.0691 13.2716 14.2169 14.3500 15.5530 15.6237 20.0088 20.1012 20.5190 20.6676 20.8408 21.1499 22.0833 22.3682 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 = 0.1111 0.1925-0.3739 ( 1400 PWs) bands (ev): -57.0616 -57.0616 -28.4402 -28.4367 -18.7710 -18.7700 -18.6157 -18.6044 -1.9860 -1.9856 2.3668 2.4174 10.8741 10.8840 11.5189 11.5224 12.2305 12.2497 12.3542 12.4101 14.0144 14.1234 15.1228 15.1479 20.3339 20.3983 20.6480 20.7398 20.8293 21.1035 21.8431 21.9977 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 = 0.1111 0.3208-0.0000 ( 1383 PWs) bands (ev): -57.0439 -57.0439 -28.4937 -28.4846 -18.9524 -18.9218 -18.6380 -18.6377 -2.2569 -2.2067 4.8556 4.8634 7.5002 7.5928 9.5200 9.5504 11.9957 12.1713 13.5878 13.6803 15.0966 15.0998 15.4935 15.5744 19.4435 19.6917 20.1013 20.1937 21.8771 22.1014 23.8373 24.0336 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 = 0.1111 0.3208 0.1246 ( 1379 PWs) bands (ev): -57.0438 -57.0438 -28.4943 -28.4852 -18.9522 -18.9225 -18.6431 -18.6420 -2.1769 -2.1289 4.1862 4.2697 8.3727 8.4477 9.6830 9.7776 11.7576 11.8443 13.5138 13.7818 14.7277 14.8018 15.7192 15.9132 19.5093 19.8106 20.2977 20.4389 21.6048 21.8589 23.4556 23.6806 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 = 0.1111 0.3208 0.2493 ( 1382 PWs) bands (ev): -57.0437 -57.0437 -28.4956 -28.4865 -18.9520 -18.9241 -18.6529 -18.6506 -1.9999 -1.9666 3.3256 3.4485 9.6808 9.7239 10.2407 10.3515 11.5426 11.5587 12.7278 13.0148 14.8244 14.9702 15.9029 16.0136 19.5260 19.6570 20.7747 20.9037 21.2471 21.5393 22.5499 22.8509 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 = 0.1111 0.3208-0.3739 ( 1390 PWs) bands (ev): -57.0436 -57.0436 -28.4962 -28.4872 -18.9520 -18.9251 -18.6577 -18.6549 -1.8911 -1.8910 2.9806 3.1177 10.1305 10.1338 10.7834 10.7887 11.8413 11.8903 12.0450 12.1125 14.8918 15.0244 15.8640 15.9246 19.4575 19.6139 20.9751 21.1875 21.4859 21.4958 21.9324 21.9390 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 = 0.1111 0.4491-0.0000 ( 1386 PWs) bands (ev): -57.0280 -57.0280 -28.5443 -28.5303 -19.1385 -19.0862 -18.6517 -18.6450 -1.8710 -1.7931 4.5872 4.5999 7.6436 7.7635 9.1645 9.1812 12.0118 12.2221 12.9268 13.0307 15.1660 15.1697 15.4632 15.5998 19.8995 19.9843 20.8156 21.1649 22.3271 22.5310 24.6252 24.8162 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 = 0.1111 0.4491 0.1246 ( 1378 PWs) bands (ev): -57.0280 -57.0280 -28.5447 -28.5308 -19.1372 -19.0857 -18.6557 -18.6494 -1.8590 -1.7882 4.1907 4.2984 8.3366 8.4246 9.2103 9.3550 11.5015 11.5569 13.3256 13.7024 14.8931 15.0133 15.6053 15.8317 19.8757 20.0001 20.8618 21.1623 22.1562 22.3719 24.0749 24.3199 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 = 0.1111 0.4491 0.2493 ( 1377 PWs) bands (ev): -57.0278 -57.0278 -28.5456 -28.5318 -19.1345 -19.0847 -18.6638 -18.6583 -1.8305 -1.7864 3.6658 3.8547 9.2416 9.3262 9.8266 9.9190 11.1499 11.1920 12.7951 13.1896 15.3223 15.5096 15.9085 16.1053 19.5533 19.6909 21.0835 21.3307 21.8866 22.1335 22.8449 23.1296 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 = 0.1111 0.4491-0.3739 ( 1374 PWs) bands (ev): -57.0277 -57.0277 -28.5461 -28.5323 -19.1331 -19.0843 -18.6677 -18.6628 -1.8025 -1.8011 3.4629 3.6846 9.3490 9.3674 10.5380 10.5657 11.5561 11.6018 12.0447 12.0543 15.5292 15.7674 16.1945 16.2944 19.4165 19.4711 21.3677 21.5615 21.7083 21.7740 22.2173 22.2446 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 = 0.1111 0.5774-0.0000 ( 1382 PWs) bands (ev): -57.0218 -57.0218 -28.5644 -28.5485 -19.2110 -19.1507 -18.6555 -18.6463 -1.7137 -1.6242 4.4860 4.5003 7.6051 7.7108 9.0930 9.1292 11.9847 12.2111 12.6854 12.7936 15.2446 15.3301 15.4643 15.7214 19.9436 20.1621 21.1947 21.7749 22.5688 22.7541 24.9262 25.1175 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 = 0.1111 0.5774 0.1246 ( 1370 PWs) bands (ev): -57.0217 -57.0217 -28.5647 -28.5489 -19.2093 -19.1499 -18.6592 -18.6504 -1.7316 -1.6520 4.1797 4.2936 8.2814 8.3493 9.0720 9.2341 11.3675 11.4146 13.3165 13.7343 15.0613 15.1973 15.4961 15.7637 20.0657 20.3084 20.9659 21.5355 22.5339 22.6662 24.2330 24.4983 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 = 0.1111 0.5774 0.2493 ( 1379 PWs) bands (ev): -57.0215 -57.0215 -28.5656 -28.5498 -19.2060 -19.1484 -18.6667 -18.6587 -1.7636 -1.7160 3.7814 3.9959 9.0273 9.1409 9.7297 9.8226 10.9767 11.0261 12.9785 13.4521 15.2491 15.4143 15.9874 16.1660 20.1646 20.3450 20.7296 21.2474 22.3145 22.4378 22.7994 23.0700 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 = 0.1111 0.5774-0.3739 ( 1372 PWs) bands (ev): -57.0214 -57.0214 -28.5660 -28.5503 -19.2044 -19.1476 -18.6703 -18.6627 -1.7658 -1.7638 3.6324 3.8887 9.0473 9.0690 10.5040 10.5434 11.3838 11.4054 12.2136 12.2826 15.3307 15.4786 16.5797 16.6474 20.1331 20.1431 20.9112 21.1314 21.9983 22.0760 22.2346 22.3280 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 = 0.2222 0.3849-0.0000 ( 1387 PWs) bands (ev): -57.0292 -57.0292 -28.5429 -28.5233 -19.1108 -19.0311 -18.6895 -18.6735 -1.9158 -1.8077 4.6324 4.6505 7.8414 8.0678 9.1871 9.2131 11.5978 11.8623 12.5530 12.6581 15.1482 15.3037 16.0395 16.0810 19.6842 19.6908 20.9013 21.2323 21.9798 22.2646 24.6242 24.8685 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 = 0.2222 0.3849 0.1246 ( 1387 PWs) bands (ev): -57.0291 -57.0291 -28.5434 -28.5239 -19.1090 -19.0306 -18.6937 -18.6783 -1.8914 -1.8027 4.2198 4.3561 8.4862 8.6534 9.3408 9.4377 11.1405 11.2286 12.9784 13.3239 15.0399 15.1695 15.9843 16.1731 19.5240 19.6308 20.9328 21.1702 21.8996 22.2089 24.0894 24.3867 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 = 0.2222 0.3849 0.2493 ( 1381 PWs) bands (ev): -57.0290 -57.0290 -28.5443 -28.5249 -19.1056 -19.0296 -18.7021 -18.6880 -1.8401 -1.7963 3.6486 3.9079 9.5514 9.5937 9.6714 9.6967 11.1258 11.1812 12.7109 13.0724 15.1846 15.3914 16.1842 16.3853 18.9447 19.0857 21.1585 21.3311 21.7821 22.1273 22.8872 23.1918 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 = 0.2222 0.3849-0.3739 ( 1376 PWs) bands (ev): -57.0289 -57.0289 -28.5447 -28.5255 -19.1038 -19.0292 -18.7062 -18.6929 -1.8049 -1.8031 3.4213 3.7309 9.5641 9.6089 10.1517 10.1989 11.7448 11.8354 12.1537 12.1716 15.2804 15.6199 16.3088 16.4164 18.7581 18.8408 21.4297 21.5535 21.6498 21.7876 22.3509 22.3648 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 = 0.2222 0.5132-0.0000 ( 1382 PWs) bands (ev): -57.0196 -57.0196 -28.5749 -28.5485 -19.2130 -19.0979 -18.7266 -18.6953 -1.6863 -1.5393 4.5069 4.5314 7.9680 8.2462 9.2267 9.2538 11.0876 11.3876 11.9429 12.0544 15.5891 15.8065 16.3484 16.4100 19.3236 19.3848 21.6193 22.1369 22.2241 22.4432 25.1278 25.3861 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 = 0.2222 0.5132 0.1246 ( 1379 PWs) bands (ev): -57.0195 -57.0195 -28.5753 -28.5490 -19.2106 -19.0969 -18.7305 -18.6998 -1.7016 -1.5882 4.2355 4.3993 8.5351 8.7369 9.2823 9.4060 10.5944 10.6719 12.6703 13.0490 15.5217 15.6757 16.0756 16.3166 19.3601 19.4168 21.0174 21.4100 22.5526 22.7026 24.3363 24.6500 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 = 0.2222 0.5132 0.2493 ( 1378 PWs) bands (ev): -57.0193 -57.0193 -28.5760 -28.5499 -19.2059 -19.0949 -18.7381 -18.7087 -1.7324 -1.6860 3.8430 4.1955 9.1248 9.2113 9.6620 9.7352 10.7935 10.8849 13.0250 13.4812 15.0023 15.1779 16.4493 16.7386 19.0884 19.1718 20.5051 20.8150 22.4834 22.6358 22.9692 23.1858 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 = 0.2222 0.5132-0.3739 ( 1374 PWs) bands (ev): -57.0193 -57.0193 -28.5764 -28.5504 -19.2035 -19.0939 -18.7419 -18.7131 -1.7433 -1.7396 3.6874 4.1171 8.9863 9.0313 10.1777 10.2279 11.5002 11.5541 12.6490 12.7747 14.8363 15.1245 16.9185 17.1275 18.8099 18.9106 20.5144 20.6785 21.8930 22.0843 22.6259 22.8590 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 ( 1392 PWs) bands (ev): -57.0163 -57.0162 -28.5869 -28.5556 -19.2383 -19.0892 -18.7710 -18.7204 -1.6126 -1.4383 4.4877 4.5171 8.1232 8.4997 9.5676 9.5737 10.3196 10.7119 11.5709 11.6862 15.9689 16.2687 16.7196 16.7944 18.7600 18.8018 21.9998 22.0080 22.3290 22.6932 25.3288 25.6038 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 0.1246 ( 1392 PWs) bands (ev): -57.0162 -57.0162 -28.5872 -28.5560 -19.2355 -19.0878 -18.7749 -18.7249 -1.6387 -1.5091 4.2637 4.4487 8.6349 8.9007 9.6852 9.8812 9.8912 9.8946 12.3401 12.7013 16.0834 16.0990 16.1555 16.5778 18.8817 18.9237 20.9058 21.2273 22.9217 22.9306 24.3969 24.7126 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 0.2493 ( 1368 PWs) bands (ev): -57.0160 -57.0160 -28.5877 -28.5568 -19.2298 -19.0851 -18.7827 -18.7337 -1.6909 -1.6460 3.9205 4.3402 9.0259 9.1100 9.6361 9.7493 10.7252 10.7494 13.2495 13.7659 14.7184 14.7584 16.7886 17.1917 19.1472 19.1806 19.5289 19.9664 22.7594 22.9553 23.0011 23.3197 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 0.5774-0.3739 ( 1362 PWs) bands (ev): -57.0159 -57.0159 -28.5880 -28.5572 -19.2270 -19.0837 -18.7865 -18.7381 -1.7171 -1.7123 3.7814 4.2961 8.7863 8.8384 10.1628 10.2155 11.4053 11.4639 13.6529 13.7674 13.7757 14.1238 17.3509 17.7358 18.8600 19.3014 19.3083 19.3163 21.8647 22.1166 22.9840 23.2930 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 18.1975 ev ! total energy = -199.25872844 Ry Harris-Foulkes estimate = -199.25872842 Ry estimated scf accuracy < 4.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -23.43838227 Ry hartree contribution = 26.59217093 Ry xc contribution = -51.72369224 Ry ewald contribution = -150.68882485 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 52 iterations Writing output data file WN2.save init_run : 7.74s CPU 24.47s WALL ( 1 calls) electrons : 135.46s CPU 139.43s WALL ( 1 calls) Called by init_run: wfcinit : 1.46s CPU 2.32s WALL ( 1 calls) potinit : 0.36s CPU 2.45s WALL ( 1 calls) Called by electrons: c_bands : 111.86s CPU 113.09s WALL ( 52 calls) sum_band : 19.51s CPU 20.54s WALL ( 52 calls) v_of_rho : 0.47s CPU 1.69s WALL ( 53 calls) v_h : 0.01s CPU 0.02s WALL ( 53 calls) v_xc : 0.45s CPU 0.97s WALL ( 53 calls) newd : 2.91s CPU 3.30s WALL ( 53 calls) mix_rho : 0.75s CPU 1.54s WALL ( 52 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.43s WALL ( 5040 calls) cegterg : 106.74s CPU 107.01s WALL ( 2496 calls) Called by sum_band: sum_band:bec : 1.41s CPU 2.13s WALL ( 2496 calls) addusdens : 0.79s CPU 0.88s WALL ( 52 calls) Called by *egterg: h_psi : 63.59s CPU 65.94s WALL ( 6183 calls) s_psi : 4.87s CPU 5.11s WALL ( 6183 calls) g_psi : 0.04s CPU 0.10s WALL ( 3639 calls) cdiaghg : 18.67s CPU 18.56s WALL ( 6135 calls) cegterg:over : 8.10s CPU 6.81s WALL ( 3639 calls) cegterg:upda : 0.14s CPU 0.68s WALL ( 3639 calls) cegterg:last : 0.09s CPU 0.50s WALL ( 2496 calls) Called by h_psi: h_psi:vloc : 52.96s CPU 54.96s WALL ( 6183 calls) h_psi:vnl : 10.59s CPU 10.88s WALL ( 6183 calls) add_vuspsi : 2.12s CPU 3.85s WALL ( 6183 calls) General routines calbec : 12.07s CPU 9.87s WALL ( 8679 calls) fft : 1.18s CPU 2.38s WALL ( 1627 calls) ffts : 0.09s CPU 0.13s WALL ( 420 calls) fftw : 63.61s CPU 65.06s WALL ( 842396 calls) interpolate : 0.22s CPU 0.28s WALL ( 420 calls) Parallel routines fft_scatter : 46.22s CPU 47.32s WALL ( 844443 calls) PWSCF : 2m29.26s CPU 3m17.53s WALL This run was terminated on: 17:32:29 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=