Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 33 9 2511 1099 162 Max 59 34 10 2517 1120 168 Sum 4231 2437 673 180983 79915 11791 bravais-lattice index = 14 lattice parameter (alat) = 13.7499 a.u. unit-cell volume = 1838.1572 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.749890 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 180983 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 79915 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 294, 154) NL pseudopotentials 0.99 Mb ( 147, 440) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2515) G-vector shells 0.01 Mb ( 840) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.76 Mb ( 294, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 2.07 Mb ( 440, 2, 154) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 127.92232, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 16.2 secs per-process dynamical memory: 72.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 32.4 secs total energy = -700.09879462 Ry Harris-Foulkes estimate = -705.41314871 Ry estimated scf accuracy < 6.97504392 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 3.5 total cpu time spent up to now is 47.9 secs total energy = -702.07825529 Ry Harris-Foulkes estimate = -706.73230854 Ry estimated scf accuracy < 10.24256346 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 3.9 negative rho (up, down): 3.678E-03 0.000E+00 total cpu time spent up to now is 59.1 secs total energy = -702.93321044 Ry Harris-Foulkes estimate = -703.23719915 Ry estimated scf accuracy < 0.83140818 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-04, avg # of iterations = 6.5 negative rho (up, down): 1.864E-02 0.000E+00 total cpu time spent up to now is 81.0 secs total energy = -704.01752509 Ry Harris-Foulkes estimate = -704.14132990 Ry estimated scf accuracy < 0.48581099 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.2 negative rho (up, down): 5.674E-02 0.000E+00 total cpu time spent up to now is 93.4 secs total energy = -703.99929858 Ry Harris-Foulkes estimate = -704.03344039 Ry estimated scf accuracy < 0.20577931 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 3.0 negative rho (up, down): 4.088E-03 0.000E+00 total cpu time spent up to now is 108.0 secs total energy = -703.99003726 Ry Harris-Foulkes estimate = -704.03439126 Ry estimated scf accuracy < 0.03649669 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 5.7 negative rho (up, down): 3.569E-05 0.000E+00 total cpu time spent up to now is 124.9 secs total energy = -704.00671643 Ry Harris-Foulkes estimate = -704.01128307 Ry estimated scf accuracy < 0.01809622 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 2.1 total cpu time spent up to now is 135.4 secs total energy = -704.00323741 Ry Harris-Foulkes estimate = -704.00797756 Ry estimated scf accuracy < 0.01072245 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-06, avg # of iterations = 2.9 total cpu time spent up to now is 147.1 secs total energy = -704.00424505 Ry Harris-Foulkes estimate = -704.00533047 Ry estimated scf accuracy < 0.00408615 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-06, avg # of iterations = 3.4 total cpu time spent up to now is 160.0 secs total energy = -704.00424889 Ry Harris-Foulkes estimate = -704.00472606 Ry estimated scf accuracy < 0.00174443 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 3.1 total cpu time spent up to now is 172.8 secs total energy = -704.00447937 Ry Harris-Foulkes estimate = -704.00447894 Ry estimated scf accuracy < 0.00036510 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-07, avg # of iterations = 3.2 negative rho (up, down): 2.816E-06 0.000E+00 total cpu time spent up to now is 185.5 secs total energy = -704.00444094 Ry Harris-Foulkes estimate = -704.00450168 Ry estimated scf accuracy < 0.00029048 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 3.0 negative rho (up, down): 8.209E-06 0.000E+00 total cpu time spent up to now is 198.0 secs total energy = -704.00441020 Ry Harris-Foulkes estimate = -704.00446791 Ry estimated scf accuracy < 0.00017133 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 3.0 negative rho (up, down): 1.580E-05 0.000E+00 total cpu time spent up to now is 211.4 secs total energy = -704.00442945 Ry Harris-Foulkes estimate = -704.00443722 Ry estimated scf accuracy < 0.00003751 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 3.5 negative rho (up, down): 1.739E-05 0.000E+00 total cpu time spent up to now is 225.0 secs total energy = -704.00443577 Ry Harris-Foulkes estimate = -704.00443771 Ry estimated scf accuracy < 0.00000601 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 3.6 negative rho (up, down): 2.039E-05 0.000E+00 total cpu time spent up to now is 238.8 secs total energy = -704.00443785 Ry Harris-Foulkes estimate = -704.00443812 Ry estimated scf accuracy < 0.00000425 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-09, avg # of iterations = 2.0 negative rho (up, down): 1.673E-05 0.000E+00 total cpu time spent up to now is 251.0 secs total energy = -704.00443655 Ry Harris-Foulkes estimate = -704.00443823 Ry estimated scf accuracy < 0.00000440 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-09, avg # of iterations = 2.1 negative rho (up, down): 1.211E-05 0.000E+00 total cpu time spent up to now is 262.6 secs total energy = -704.00443323 Ry Harris-Foulkes estimate = -704.00443692 Ry estimated scf accuracy < 0.00000248 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 3.1 negative rho (up, down): 3.477E-06 0.000E+00 total cpu time spent up to now is 279.4 secs total energy = -704.00442562 Ry Harris-Foulkes estimate = -704.00443561 Ry estimated scf accuracy < 0.00000538 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 3.0 negative rho (up, down): 3.938E-06 0.000E+00 total cpu time spent up to now is 296.0 secs total energy = -704.00443255 Ry Harris-Foulkes estimate = -704.00443216 Ry estimated scf accuracy < 0.00000126 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-10, avg # of iterations = 1.1 negative rho (up, down): 3.867E-06 0.000E+00 total cpu time spent up to now is 305.7 secs total energy = -704.00443122 Ry Harris-Foulkes estimate = -704.00443256 Ry estimated scf accuracy < 0.00000119 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 3.1 total cpu time spent up to now is 321.1 secs total energy = -704.00443031 Ry Harris-Foulkes estimate = -704.00443215 Ry estimated scf accuracy < 0.00000365 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 2.3 total cpu time spent up to now is 334.3 secs total energy = -704.00443115 Ry Harris-Foulkes estimate = -704.00443135 Ry estimated scf accuracy < 0.00000229 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 346.9 secs total energy = -704.00443078 Ry Harris-Foulkes estimate = -704.00443132 Ry estimated scf accuracy < 0.00000127 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 358.7 secs total energy = -704.00442916 Ry Harris-Foulkes estimate = -704.00443089 Ry estimated scf accuracy < 0.00000138 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 372.8 secs total energy = -704.00442961 Ry Harris-Foulkes estimate = -704.00442982 Ry estimated scf accuracy < 0.00000026 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 2.5 total cpu time spent up to now is 385.7 secs total energy = -704.00442946 Ry Harris-Foulkes estimate = -704.00442969 Ry estimated scf accuracy < 0.00000014 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 3.1 total cpu time spent up to now is 400.6 secs total energy = -704.00442961 Ry Harris-Foulkes estimate = -704.00442960 Ry estimated scf accuracy < 0.00000001 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-12, avg # of iterations = 2.6 total cpu time spent up to now is 413.6 secs total energy = -704.00442962 Ry Harris-Foulkes estimate = -704.00442962 Ry estimated scf accuracy < 0.00000002 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-12, avg # of iterations = 3.0 total cpu time spent up to now is 428.8 secs total energy = -704.00442961 Ry Harris-Foulkes estimate = -704.00442964 Ry estimated scf accuracy < 0.00000002 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-12, avg # of iterations = 2.2 total cpu time spent up to now is 440.9 secs total energy = -704.00442956 Ry Harris-Foulkes estimate = -704.00442962 Ry estimated scf accuracy < 0.00000002 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-12, avg # of iterations = 3.0 total cpu time spent up to now is 454.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9841 PWs) bands (ev): -20.8819 -20.8819 -20.7874 -20.7874 -20.7874 -20.7874 -20.7874 -20.7874 -12.6808 -12.6808 -11.1797 -11.1797 -11.1797 -11.1797 -11.0096 -11.0096 -11.0044 -11.0044 -11.0043 -11.0043 -10.9708 -10.9708 -10.9708 -10.9708 -10.9609 -10.9609 -10.4240 -10.4240 -9.6944 -9.6944 -9.6944 -9.6944 -5.1132 -5.1132 -4.6493 -4.6493 -4.6493 -4.6493 -4.4982 -4.4982 -4.3906 -4.3906 -4.3655 -4.3655 -4.2771 -4.2771 -4.2771 -4.2771 -4.1489 -4.1489 -4.1489 -4.1489 -4.1229 -4.1229 -4.1229 -4.1229 -2.0528 -2.0528 -2.0528 -2.0528 -2.0453 -2.0453 0.3770 0.3770 0.5525 0.5525 0.5525 0.5525 0.8540 0.8540 1.8899 1.8899 1.9694 1.9694 2.1641 2.1641 2.1641 2.1641 3.4543 3.4543 3.4543 3.4543 3.4705 3.4705 4.0075 4.0075 4.0075 4.0075 4.0858 4.0858 4.5272 4.5272 4.5272 4.5272 4.5334 4.5334 4.7964 4.7964 4.7964 4.7964 4.8406 4.8406 4.8549 4.8549 4.8549 4.8549 5.0811 5.0811 5.0811 5.0811 5.4609 5.4609 5.4792 5.4792 5.4792 5.4792 5.6175 5.6175 5.6582 5.6582 5.6582 5.6582 6.0275 6.0275 6.0275 6.0275 6.0401 6.0401 8.1825 8.1825 11.0290 11.0290 11.1754 11.1754 11.1755 11.1755 11.1934 11.1934 12.0825 12.0825 13.3614 13.3614 13.3614 13.3614 13.7332 13.7332 13.9631 13.9631 13.9631 13.9631 14.0167 14.0200 14.2214 14.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 9957 PWs) bands (ev): -20.8719 -20.8719 -20.7974 -20.7974 -20.7876 -20.7876 -20.7876 -20.7876 -12.5982 -12.5982 -11.5700 -11.5700 -11.3616 -11.3616 -11.3461 -11.3461 -11.0624 -11.0624 -11.0336 -11.0336 -10.6800 -10.6800 -10.6171 -10.6171 -10.6135 -10.6135 -10.1734 -10.1734 -9.8239 -9.8239 -9.8218 -9.8218 -5.0515 -5.0515 -4.6694 -4.6694 -4.6409 -4.6409 -4.5127 -4.5127 -4.3927 -4.3927 -4.3816 -4.3816 -4.2806 -4.2806 -4.2802 -4.2802 -4.1955 -4.1955 -4.1776 -4.1776 -4.1767 -4.1767 -4.1337 -4.1337 -2.2266 -2.2266 -2.2143 -2.2143 -2.0218 -2.0218 0.4484 0.4484 0.6489 0.6489 0.8327 0.8327 0.9210 0.9210 1.8652 1.8652 2.0266 2.0266 2.2317 2.2317 2.2817 2.2817 3.4635 3.4635 3.4786 3.4786 3.6659 3.6659 3.7266 3.7266 3.7344 3.7344 3.9143 3.9143 4.5490 4.5490 4.5904 4.5904 4.6007 4.6007 4.8063 4.8063 4.8138 4.8138 4.8990 4.8990 4.9118 4.9118 5.0579 5.0579 5.1060 5.1060 5.1103 5.1103 5.2125 5.2125 5.4249 5.4249 5.4375 5.4375 5.5502 5.5502 5.6641 5.6641 5.6744 5.6744 5.9022 5.9022 5.9076 5.9076 5.9731 5.9731 8.8126 8.8126 10.8342 10.8342 11.0787 11.0787 11.0819 11.0819 11.2922 11.2922 12.1466 12.1466 13.1661 13.1661 13.3270 13.3270 13.6184 13.6184 13.6601 13.6601 13.8842 13.8842 13.9849 13.9849 13.9957 13.9957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9954 PWs) bands (ev): -20.8577 -20.8577 -20.8114 -20.8114 -20.7877 -20.7877 -20.7877 -20.7877 -12.4636 -12.4636 -11.9070 -11.9070 -11.4621 -11.4621 -11.4450 -11.4450 -11.0444 -11.0444 -11.0140 -11.0140 -10.6249 -10.6249 -10.2845 -10.2845 -10.2809 -10.2809 -10.0756 -10.0756 -10.0640 -10.0640 -9.9618 -9.9618 -4.9727 -4.9727 -4.6947 -4.6947 -4.6337 -4.6337 -4.5480 -4.5480 -4.4147 -4.4147 -4.3515 -4.3515 -4.3169 -4.3169 -4.2958 -4.2958 -4.2361 -4.2361 -4.2165 -4.2165 -4.1949 -4.1949 -4.1442 -4.1442 -2.3652 -2.3652 -2.3422 -2.3422 -2.0143 -2.0143 0.4289 0.4289 0.4928 0.4928 1.1277 1.1277 1.2406 1.2406 1.7761 1.7761 2.3479 2.3479 2.5286 2.5286 2.5751 2.5751 2.8564 2.8564 2.8776 2.8776 3.7608 3.7608 3.9308 3.9308 4.1765 4.1765 4.1814 4.1814 4.4791 4.4791 4.4978 4.4978 4.5434 4.5434 4.5497 4.5497 4.5681 4.5681 4.7747 4.7747 4.9570 4.9570 4.9775 4.9775 5.1213 5.1213 5.1296 5.1296 5.2661 5.2661 5.3428 5.3428 5.3434 5.3434 5.5103 5.5103 5.5323 5.5323 5.6686 5.6686 5.8734 5.8734 6.0555 6.0555 6.0587 6.0587 9.7420 9.7420 10.1452 10.1452 11.0075 11.0075 11.0194 11.0194 11.6706 11.6706 12.1979 12.1979 12.9310 12.9310 13.0451 13.0451 13.2457 13.2457 13.5599 13.5599 13.7914 13.7914 14.3666 14.3666 14.3986 14.3986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 9957 PWs) bands (ev): -20.8719 -20.8719 -20.7974 -20.7974 -20.7876 -20.7876 -20.7876 -20.7876 -12.5982 -12.5982 -11.5700 -11.5700 -11.3616 -11.3616 -11.3461 -11.3461 -11.0624 -11.0624 -11.0336 -11.0336 -10.6800 -10.6800 -10.6171 -10.6171 -10.6135 -10.6135 -10.1734 -10.1734 -9.8239 -9.8239 -9.8218 -9.8218 -5.0515 -5.0515 -4.6694 -4.6694 -4.6409 -4.6409 -4.5127 -4.5127 -4.3927 -4.3927 -4.3816 -4.3816 -4.2806 -4.2806 -4.2802 -4.2802 -4.1955 -4.1955 -4.1776 -4.1776 -4.1767 -4.1767 -4.1337 -4.1337 -2.2266 -2.2266 -2.2143 -2.2143 -2.0218 -2.0218 0.4484 0.4484 0.6489 0.6489 0.8327 0.8327 0.9210 0.9210 1.8652 1.8652 2.0266 2.0266 2.2317 2.2317 2.2817 2.2817 3.4635 3.4635 3.4786 3.4786 3.6659 3.6659 3.7266 3.7266 3.7344 3.7344 3.9143 3.9143 4.5490 4.5490 4.5904 4.5904 4.6007 4.6007 4.8063 4.8063 4.8138 4.8138 4.8990 4.8990 4.9118 4.9118 5.0579 5.0579 5.1060 5.1060 5.1103 5.1103 5.2125 5.2125 5.4249 5.4249 5.4375 5.4375 5.5502 5.5502 5.6641 5.6641 5.6744 5.6744 5.9022 5.9022 5.9076 5.9076 5.9731 5.9731 8.8126 8.8126 10.8342 10.8342 11.0786 11.0786 11.0819 11.0819 11.2922 11.2922 12.1466 12.1466 13.1662 13.1662 13.3270 13.3270 13.6184 13.6184 13.6601 13.6601 13.8842 13.8842 13.9849 13.9849 13.9957 13.9957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 9965 PWs) bands (ev): -20.8679 -20.8679 -20.8011 -20.8011 -20.7878 -20.7878 -20.7878 -20.7878 -12.5642 -12.5642 -11.6481 -11.6481 -11.4257 -11.4257 -11.4225 -11.4225 -11.0024 -11.0024 -10.9122 -10.9122 -10.8900 -10.8900 -10.4614 -10.4614 -10.4563 -10.4563 -10.1713 -10.1713 -9.9619 -9.9619 -9.7564 -9.7564 -5.0263 -5.0263 -4.6840 -4.6840 -4.6344 -4.6344 -4.5221 -4.5221 -4.3988 -4.3988 -4.3892 -4.3892 -4.2811 -4.2811 -4.2786 -4.2786 -4.2057 -4.2057 -4.1881 -4.1881 -4.1704 -4.1704 -4.1532 -4.1532 -2.4511 -2.4511 -2.4490 -2.4490 -1.5673 -1.5673 0.4721 0.4721 0.6470 0.6470 0.7464 0.7464 1.0759 1.0759 1.9061 1.9061 2.0312 2.0312 2.2069 2.2069 2.2807 2.2807 3.4140 3.4140 3.4674 3.4674 3.5807 3.5807 3.7448 3.7448 3.9071 3.9071 3.9122 3.9122 4.0353 4.0353 4.7314 4.7314 4.7538 4.7538 4.7742 4.7742 4.7792 4.7792 4.8446 4.8446 4.9953 4.9953 4.9957 4.9957 5.1035 5.1035 5.1973 5.1973 5.3821 5.3821 5.3829 5.3829 5.4684 5.4684 5.4819 5.4819 5.5899 5.5899 5.7393 5.7393 5.7506 5.7506 6.0394 6.0394 6.0488 6.0488 8.9221 8.9221 10.7078 10.7078 11.0253 11.0253 11.0282 11.0282 11.3704 11.3704 12.1441 12.1441 12.8765 12.8765 13.2171 13.2171 13.6611 13.6611 13.7848 13.7848 13.9756 13.9756 14.1428 14.1428 14.1602 14.1602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 9996 PWs) bands (ev): -20.8509 -20.8509 -20.8178 -20.8178 -20.7881 -20.7881 -20.7879 -20.7879 -12.3959 -12.3959 -11.9717 -11.9717 -11.5922 -11.5922 -11.5323 -11.5323 -10.9113 -10.9113 -10.8359 -10.8359 -10.6376 -10.6376 -10.3924 -10.3924 -10.3289 -10.3289 -10.1319 -10.1319 -9.9752 -9.9752 -9.8876 -9.8876 -4.9280 -4.9280 -4.7410 -4.7410 -4.6185 -4.6185 -4.5554 -4.5554 -4.4107 -4.4107 -4.3773 -4.3773 -4.3141 -4.3141 -4.2767 -4.2767 -4.2563 -4.2563 -4.2254 -4.2254 -4.1853 -4.1853 -4.1712 -4.1712 -2.6672 -2.6672 -2.5812 -2.5812 -1.3378 -1.3378 -0.0173 -0.0173 0.7142 0.7142 1.3302 1.3302 1.4802 1.4802 1.8383 1.8383 2.0918 2.0918 2.3792 2.3792 2.5392 2.5392 2.8738 2.8738 2.9646 2.9646 3.6985 3.6985 3.8204 3.8204 3.8879 3.8879 4.2432 4.2432 4.2874 4.2874 4.3824 4.3824 4.3981 4.3981 4.6580 4.6580 4.8615 4.8615 4.9106 4.9106 4.9460 4.9460 4.9848 4.9848 5.0937 5.0937 5.2859 5.2859 5.3372 5.3372 5.3529 5.3529 5.4777 5.4777 5.4958 5.4958 5.5475 5.5475 5.6272 5.6272 5.7645 5.7645 6.1333 6.1333 6.1762 6.1762 9.6901 9.6901 10.3358 10.3358 10.6920 10.6920 10.8800 10.8800 11.8245 11.8245 12.2327 12.2327 12.6083 12.6083 12.7616 12.7616 13.5933 13.5933 13.8187 13.8187 13.9320 13.9320 14.3297 14.3297 14.4540 14.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 9997 PWs) bands (ev): -20.8579 -20.8579 -20.8110 -20.8110 -20.7880 -20.7880 -20.7877 -20.7877 -12.4681 -12.4681 -11.8480 -11.8480 -11.5626 -11.5626 -11.4957 -11.4957 -10.9952 -10.9952 -10.7965 -10.7965 -10.6328 -10.6328 -10.5359 -10.5359 -10.3581 -10.3581 -10.0490 -10.0490 -9.9765 -9.9765 -9.9045 -9.9045 -4.9683 -4.9683 -4.7133 -4.7133 -4.6266 -4.6266 -4.5401 -4.5401 -4.4058 -4.4058 -4.3696 -4.3696 -4.3126 -4.3126 -4.2791 -4.2791 -4.2424 -4.2424 -4.2180 -4.2180 -4.1886 -4.1886 -4.1531 -4.1531 -2.6072 -2.6072 -2.3906 -2.3906 -1.6377 -1.6377 0.1709 0.1709 0.6642 0.6642 1.1124 1.1124 1.5121 1.5121 1.7847 1.7847 2.1349 2.1349 2.3119 2.3119 2.3726 2.3726 2.9464 2.9464 3.1819 3.1819 3.8041 3.8041 3.9310 3.9310 3.9358 3.9358 4.1229 4.1229 4.1625 4.1625 4.4105 4.4105 4.5142 4.5142 4.7261 4.7261 4.8308 4.8308 4.9106 4.9106 4.9317 4.9317 4.9754 4.9754 5.1026 5.1026 5.1948 5.1948 5.3138 5.3138 5.4577 5.4577 5.4590 5.4590 5.4742 5.4742 5.4994 5.4994 5.7170 5.7170 5.7420 5.7420 5.9724 5.9724 6.1744 6.1744 9.4618 9.4618 10.5552 10.5552 10.7852 10.7852 10.9057 10.9057 11.6591 11.6591 12.2144 12.2144 12.7889 12.7889 13.0336 13.0336 13.4587 13.4587 13.7443 13.7443 13.9217 13.9217 14.1121 14.1121 14.2080 14.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9954 PWs) bands (ev): -20.8577 -20.8577 -20.8114 -20.8114 -20.7877 -20.7877 -20.7877 -20.7877 -12.4636 -12.4636 -11.9070 -11.9070 -11.4621 -11.4621 -11.4450 -11.4450 -11.0444 -11.0444 -11.0140 -11.0140 -10.6249 -10.6249 -10.2845 -10.2845 -10.2809 -10.2809 -10.0756 -10.0756 -10.0640 -10.0640 -9.9618 -9.9618 -4.9727 -4.9727 -4.6948 -4.6948 -4.6337 -4.6337 -4.5480 -4.5480 -4.4147 -4.4147 -4.3515 -4.3515 -4.3169 -4.3169 -4.2958 -4.2958 -4.2361 -4.2361 -4.2165 -4.2165 -4.1949 -4.1949 -4.1442 -4.1442 -2.3653 -2.3653 -2.3422 -2.3422 -2.0143 -2.0143 0.4289 0.4289 0.4928 0.4928 1.1277 1.1277 1.2406 1.2406 1.7761 1.7761 2.3479 2.3479 2.5286 2.5286 2.5751 2.5751 2.8564 2.8564 2.8776 2.8776 3.7608 3.7608 3.9308 3.9308 4.1765 4.1765 4.1814 4.1814 4.4791 4.4791 4.4978 4.4978 4.5434 4.5434 4.5498 4.5498 4.5681 4.5681 4.7747 4.7747 4.9570 4.9570 4.9775 4.9775 5.1213 5.1213 5.1296 5.1296 5.2661 5.2661 5.3428 5.3428 5.3434 5.3434 5.5103 5.5103 5.5323 5.5323 5.6686 5.6686 5.8734 5.8734 6.0555 6.0555 6.0587 6.0587 9.7420 9.7420 10.1452 10.1452 11.0074 11.0074 11.0194 11.0194 11.6706 11.6706 12.1979 12.1979 12.9310 12.9310 13.0451 13.0451 13.2457 13.2457 13.5599 13.5599 13.7914 13.7914 14.3666 14.3666 14.3986 14.3986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 9996 PWs) bands (ev): -20.8509 -20.8509 -20.8178 -20.8178 -20.7881 -20.7881 -20.7879 -20.7879 -12.3959 -12.3959 -11.9717 -11.9717 -11.5922 -11.5922 -11.5323 -11.5323 -10.9113 -10.9113 -10.8359 -10.8359 -10.6376 -10.6376 -10.3924 -10.3924 -10.3289 -10.3289 -10.1319 -10.1319 -9.9752 -9.9752 -9.8876 -9.8876 -4.9280 -4.9280 -4.7410 -4.7410 -4.6185 -4.6185 -4.5554 -4.5554 -4.4107 -4.4107 -4.3773 -4.3773 -4.3141 -4.3141 -4.2767 -4.2767 -4.2563 -4.2563 -4.2254 -4.2254 -4.1853 -4.1853 -4.1712 -4.1712 -2.6672 -2.6672 -2.5812 -2.5812 -1.3378 -1.3378 -0.0173 -0.0173 0.7142 0.7142 1.3302 1.3302 1.4802 1.4802 1.8383 1.8383 2.0918 2.0918 2.3792 2.3792 2.5392 2.5392 2.8738 2.8738 2.9646 2.9646 3.6985 3.6985 3.8204 3.8204 3.8879 3.8879 4.2432 4.2432 4.2874 4.2874 4.3824 4.3824 4.3981 4.3981 4.6580 4.6580 4.8615 4.8615 4.9106 4.9106 4.9460 4.9460 4.9848 4.9848 5.0937 5.0937 5.2859 5.2859 5.3372 5.3372 5.3529 5.3529 5.4777 5.4777 5.4958 5.4958 5.5475 5.5475 5.6272 5.6272 5.7645 5.7645 6.1333 6.1333 6.1762 6.1762 9.6901 9.6901 10.3358 10.3358 10.6920 10.6920 10.8800 10.8800 11.8245 11.8245 12.2327 12.2327 12.6083 12.6083 12.7616 12.7616 13.5933 13.5933 13.8187 13.8187 13.9320 13.9320 14.3297 14.3297 14.4540 14.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 10086 PWs) bands (ev): -20.8343 -20.8343 -20.8343 -20.8343 -20.7881 -20.7881 -20.7881 -20.7881 -12.2069 -12.2069 -12.2069 -12.2069 -11.5856 -11.5856 -11.5856 -11.5856 -10.8532 -10.8532 -10.8532 -10.8532 -10.5220 -10.5220 -10.5220 -10.5220 -10.1998 -10.1998 -10.1998 -10.1998 -9.9112 -9.9112 -9.9112 -9.9112 -4.8294 -4.8294 -4.8294 -4.8294 -4.5912 -4.5912 -4.5912 -4.5912 -4.4138 -4.4138 -4.4138 -4.4138 -4.2802 -4.2802 -4.2802 -4.2802 -4.2593 -4.2593 -4.2593 -4.2593 -4.1776 -4.1776 -4.1776 -4.1776 -2.7748 -2.7748 -2.7748 -2.7748 -0.5147 -0.5147 -0.5147 -0.5147 0.8225 0.8225 0.8225 0.8225 1.9538 1.9538 1.9538 1.9538 2.5107 2.5107 2.5107 2.5107 2.5490 2.5490 2.5490 2.5490 2.9120 2.9120 2.9120 2.9120 3.8729 3.8729 3.8729 3.8729 4.2406 4.2406 4.2406 4.2406 4.4106 4.4106 4.4106 4.4106 4.7955 4.7955 4.7955 4.7955 4.9669 4.9669 4.9669 4.9669 5.1055 5.1055 5.1055 5.1055 5.2224 5.2224 5.2224 5.2224 5.4431 5.4431 5.4431 5.4431 5.5733 5.5733 5.5733 5.5733 5.7396 5.7396 5.7396 5.7396 6.2451 6.2451 6.2451 6.2451 9.9091 9.9091 9.9091 9.9091 10.7699 10.7699 10.7699 10.7699 12.1928 12.1928 12.1928 12.1928 12.3508 12.3508 12.3508 12.3508 13.9269 13.9269 13.9269 13.9269 14.3065 14.3065 14.3066 14.3067 14.4995 14.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 9996 PWs) bands (ev): -20.8509 -20.8509 -20.8178 -20.8178 -20.7881 -20.7881 -20.7879 -20.7879 -12.3959 -12.3959 -11.9717 -11.9717 -11.5922 -11.5922 -11.5323 -11.5323 -10.9113 -10.9113 -10.8359 -10.8359 -10.6376 -10.6376 -10.3924 -10.3924 -10.3289 -10.3289 -10.1319 -10.1319 -9.9752 -9.9752 -9.8876 -9.8876 -4.9280 -4.9280 -4.7410 -4.7410 -4.6185 -4.6185 -4.5554 -4.5554 -4.4107 -4.4107 -4.3773 -4.3773 -4.3141 -4.3141 -4.2767 -4.2767 -4.2563 -4.2563 -4.2254 -4.2254 -4.1853 -4.1853 -4.1712 -4.1712 -2.6672 -2.6672 -2.5812 -2.5812 -1.3378 -1.3378 -0.0173 -0.0173 0.7142 0.7142 1.3302 1.3302 1.4802 1.4802 1.8383 1.8383 2.0918 2.0918 2.3792 2.3792 2.5392 2.5392 2.8738 2.8738 2.9646 2.9646 3.6985 3.6985 3.8204 3.8204 3.8879 3.8879 4.2432 4.2432 4.2874 4.2874 4.3824 4.3824 4.3981 4.3981 4.6580 4.6580 4.8615 4.8615 4.9106 4.9106 4.9460 4.9460 4.9848 4.9848 5.0937 5.0937 5.2859 5.2859 5.3372 5.3372 5.3529 5.3529 5.4777 5.4777 5.4958 5.4958 5.5475 5.5475 5.6272 5.6272 5.7645 5.7645 6.1333 6.1333 6.1762 6.1762 9.6901 9.6901 10.3358 10.3358 10.6920 10.6920 10.8799 10.8799 11.8245 11.8245 12.2326 12.2326 12.6083 12.6083 12.7616 12.7616 13.5933 13.5933 13.8187 13.8187 13.9320 13.9320 14.3297 14.3297 14.4540 14.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 9997 PWs) bands (ev): -20.8579 -20.8579 -20.8110 -20.8110 -20.7880 -20.7880 -20.7877 -20.7877 -12.4681 -12.4681 -11.8480 -11.8480 -11.5626 -11.5626 -11.4957 -11.4957 -10.9952 -10.9952 -10.7965 -10.7965 -10.6328 -10.6328 -10.5359 -10.5359 -10.3581 -10.3581 -10.0490 -10.0490 -9.9765 -9.9765 -9.9045 -9.9045 -4.9683 -4.9683 -4.7134 -4.7134 -4.6266 -4.6266 -4.5401 -4.5401 -4.4058 -4.4058 -4.3696 -4.3696 -4.3126 -4.3126 -4.2791 -4.2791 -4.2424 -4.2424 -4.2180 -4.2180 -4.1886 -4.1886 -4.1531 -4.1531 -2.6072 -2.6072 -2.3906 -2.3906 -1.6377 -1.6377 0.1709 0.1709 0.6642 0.6642 1.1124 1.1124 1.5121 1.5121 1.7847 1.7847 2.1349 2.1349 2.3119 2.3119 2.3726 2.3726 2.9464 2.9464 3.1819 3.1819 3.8041 3.8041 3.9310 3.9310 3.9358 3.9358 4.1229 4.1229 4.1625 4.1625 4.4105 4.4105 4.5142 4.5142 4.7261 4.7261 4.8308 4.8308 4.9106 4.9106 4.9317 4.9317 4.9754 4.9754 5.1026 5.1026 5.1948 5.1948 5.3138 5.3138 5.4577 5.4577 5.4590 5.4590 5.4742 5.4742 5.4994 5.4994 5.7170 5.7170 5.7420 5.7420 5.9724 5.9724 6.1744 6.1744 9.4618 9.4618 10.5552 10.5552 10.7852 10.7852 10.9056 10.9056 11.6591 11.6591 12.2143 12.2143 12.7889 12.7889 13.0336 13.0336 13.4587 13.4587 13.7443 13.7443 13.9217 13.9217 14.1121 14.1121 14.2080 14.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 10012 PWs) bands (ev): -20.8343 -20.8343 -20.8343 -20.8343 -20.7881 -20.7881 -20.7881 -20.7881 -12.2029 -12.2029 -12.1957 -12.1957 -11.6277 -11.6277 -11.6141 -11.6141 -10.7031 -10.7031 -10.6860 -10.6860 -10.6543 -10.6543 -10.6430 -10.6430 -10.2223 -10.2223 -10.2020 -10.2020 -9.9083 -9.9083 -9.9033 -9.9033 -4.8485 -4.8485 -4.8124 -4.8124 -4.6048 -4.6048 -4.5703 -4.5703 -4.4083 -4.4083 -4.3721 -4.3721 -4.3311 -4.3311 -4.2814 -4.2814 -4.2508 -4.2508 -4.2349 -4.2349 -4.1954 -4.1954 -4.1940 -4.1940 -2.7226 -2.7226 -2.7131 -2.7131 -0.7685 -0.7685 -0.7062 -0.7062 1.2628 1.2628 1.2878 1.2878 1.7617 1.7617 1.7834 1.7834 1.9906 1.9906 2.0505 2.0505 2.8466 2.8466 2.8578 2.8578 3.0549 3.0549 3.0602 3.0602 3.9786 3.9786 4.0038 4.0038 4.1878 4.1878 4.1938 4.1938 4.4213 4.4213 4.4281 4.4281 4.7224 4.7224 4.7241 4.7241 4.9525 4.9525 4.9541 4.9541 5.0043 5.0043 5.0106 5.0106 5.2899 5.2899 5.3021 5.3021 5.5123 5.5123 5.5182 5.5182 5.5239 5.5239 5.5288 5.5288 5.6433 5.6433 5.6441 5.6441 6.2240 6.2240 6.2243 6.2243 10.1206 10.1206 10.1299 10.1299 10.5867 10.5867 10.6164 10.6164 12.2693 12.2693 12.2717 12.2717 12.3635 12.3635 12.3916 12.3916 13.6992 13.6992 13.9077 13.9077 14.1176 14.1176 14.1209 14.1209 14.8920 14.8935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0829 ev ! total energy = -704.00442962 Ry Harris-Foulkes estimate = -704.00442960 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -181.85677145 Ry hartree contribution = 169.33554950 Ry xc contribution = -185.46972278 Ry ewald contribution = -506.01348489 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 32 iterations Writing output data file KSbO3.save init_run : 5.34s CPU 5.48s WALL ( 1 calls) electrons : 435.07s CPU 438.49s WALL ( 1 calls) Called by init_run: wfcinit : 4.80s CPU 4.86s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 374.44s CPU 377.26s WALL ( 32 calls) sum_band : 55.39s CPU 55.93s WALL ( 32 calls) v_of_rho : 0.50s CPU 0.51s WALL ( 33 calls) v_h : 0.06s CPU 0.05s WALL ( 33 calls) v_xc : 0.44s CPU 0.46s WALL ( 33 calls) newd : 4.15s CPU 4.20s WALL ( 33 calls) mix_rho : 0.41s CPU 0.39s WALL ( 32 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.37s WALL ( 845 calls) cegterg : 367.90s CPU 370.52s WALL ( 416 calls) Called by sum_band: sum_band:bec : 4.82s CPU 4.84s WALL ( 416 calls) addusdens : 2.25s CPU 2.27s WALL ( 32 calls) Called by *egterg: h_psi : 220.11s CPU 222.43s WALL ( 1730 calls) s_psi : 19.49s CPU 19.50s WALL ( 1730 calls) g_psi : 0.16s CPU 0.18s WALL ( 1301 calls) cdiaghg : 98.19s CPU 98.56s WALL ( 1717 calls) cegterg:over : 14.24s CPU 14.22s WALL ( 1301 calls) cegterg:upda : 7.17s CPU 7.16s WALL ( 1301 calls) cegterg:last : 3.07s CPU 3.05s WALL ( 416 calls) cdiaghg:chol : 3.44s CPU 3.61s WALL ( 1717 calls) cdiaghg:inve : 3.08s CPU 2.95s WALL ( 1717 calls) cdiaghg:para : 6.82s CPU 6.90s WALL ( 3434 calls) Called by h_psi: h_psi:vloc : 186.75s CPU 189.02s WALL ( 1730 calls) h_psi:vnl : 33.17s CPU 33.17s WALL ( 1730 calls) add_vuspsi : 16.14s CPU 16.07s WALL ( 1730 calls) General routines calbec : 23.77s CPU 23.88s WALL ( 2146 calls) fft : 1.50s CPU 1.51s WALL ( 1007 calls) ffts : 0.16s CPU 0.18s WALL ( 260 calls) fftw : 217.42s CPU 220.12s WALL ( 786516 calls) interpolate : 0.62s CPU 0.61s WALL ( 260 calls) Parallel routines fft_scatter : 163.10s CPU 164.73s WALL ( 787783 calls) PWSCF : 7m28.92s CPU 7m44.53s WALL This run was terminated on: 7: 0:58 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=