Program PWSCF v.5.4.0 starts on 20Mar2017 at 19: 5:41 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 85 49 14 2411 1053 162 Max 86 50 15 2416 1068 165 Sum 6169 3571 1027 173743 76479 11783 bravais-lattice index = 14 lattice parameter (alat) = 16.5948 a.u. unit-cell volume = 1757.2272 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 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)= 16.594780 celldm(2)= 1.000000 celldm(3)= 0.444000 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 0.444000 ) 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 2.252253 ) PseudoPot. # 1 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. # 2 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 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. # 3 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. # 4 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ta 13.00 180.94790 Ta( 1.00) K 9.00 39.09830 K( 1.00) B 3.00 10.81100 B( 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 [1,0,0] 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 [0,1,0] 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 [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 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'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3753755), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7507510), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.1261266), wk = 0.0185185 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3849002 0.3753755), wk = 0.2222222 k( 7) = ( 0.0000000 0.3849002 0.7507510), wk = 0.2222222 k( 8) = ( 0.0000000 0.3849002 -1.1261266), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.5773503 0.3753755), wk = 0.0740741 k( 11) = ( 0.3333333 0.5773503 0.7507510), wk = 0.0740741 k( 12) = ( 0.3333333 0.5773503 -1.1261266), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.2222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 Dense grid: 173743 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 76479 G-vectors FFT dimensions: ( 75, 75, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 284, 172) NL pseudopotentials 0.87 Mb ( 142, 400) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2413) G-vector shells 0.01 Mb ( 1233) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.98 Mb ( 284, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.10 Mb ( 400, 2, 172) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 143.94044, renormalised to 144.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 20.5 secs total energy = -998.35893349 Ry Harris-Foulkes estimate = -1003.43804473 Ry estimated scf accuracy < 6.67123767 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-03, avg # of iterations = 4.7 total cpu time spent up to now is 38.3 secs total energy = -997.57561881 Ry Harris-Foulkes estimate = -1005.34952710 Ry estimated scf accuracy < 19.74300555 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-03, avg # of iterations = 4.2 total cpu time spent up to now is 52.0 secs total energy = -1001.74032518 Ry Harris-Foulkes estimate = -1001.97200987 Ry estimated scf accuracy < 0.65927487 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 6.3 negative rho (up, down): 1.920E-05 0.000E+00 total cpu time spent up to now is 65.9 secs total energy = -1001.82346387 Ry Harris-Foulkes estimate = -1001.90272101 Ry estimated scf accuracy < 0.19803961 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 6.2 negative rho (up, down): 8.052E-05 0.000E+00 total cpu time spent up to now is 80.8 secs total energy = -1001.86879909 Ry Harris-Foulkes estimate = -1001.87615811 Ry estimated scf accuracy < 0.01519141 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 7.0 negative rho (up, down): 9.915E-05 0.000E+00 total cpu time spent up to now is 98.6 secs total energy = -1001.87266849 Ry Harris-Foulkes estimate = -1001.87403871 Ry estimated scf accuracy < 0.00297619 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 6.6 negative rho (up, down): 1.093E-04 0.000E+00 total cpu time spent up to now is 116.0 secs total energy = -1001.87322078 Ry Harris-Foulkes estimate = -1001.87379204 Ry estimated scf accuracy < 0.00119763 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-07, avg # of iterations = 4.0 negative rho (up, down): 1.102E-04 0.000E+00 total cpu time spent up to now is 129.0 secs total energy = -1001.87346994 Ry Harris-Foulkes estimate = -1001.87357343 Ry estimated scf accuracy < 0.00026888 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.9 negative rho (up, down): 1.068E-04 0.000E+00 total cpu time spent up to now is 141.1 secs total energy = -1001.87350325 Ry Harris-Foulkes estimate = -1001.87353990 Ry estimated scf accuracy < 0.00009819 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-08, avg # of iterations = 3.2 negative rho (up, down): 1.076E-04 0.000E+00 total cpu time spent up to now is 152.2 secs total energy = -1001.87351347 Ry Harris-Foulkes estimate = -1001.87351718 Ry estimated scf accuracy < 0.00000960 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-09, avg # of iterations = 4.2 negative rho (up, down): 1.079E-04 0.000E+00 total cpu time spent up to now is 166.3 secs total energy = -1001.87351832 Ry Harris-Foulkes estimate = -1001.87351862 Ry estimated scf accuracy < 0.00000121 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-10, avg # of iterations = 1.6 negative rho (up, down): 1.080E-04 0.000E+00 total cpu time spent up to now is 175.8 secs total energy = -1001.87351811 Ry Harris-Foulkes estimate = -1001.87351838 Ry estimated scf accuracy < 0.00000047 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 4.0 negative rho (up, down): 1.080E-04 0.000E+00 total cpu time spent up to now is 190.4 secs total energy = -1001.87351834 Ry Harris-Foulkes estimate = -1001.87351841 Ry estimated scf accuracy < 0.00000027 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.0 negative rho (up, down): 1.078E-04 0.000E+00 total cpu time spent up to now is 199.7 secs total energy = -1001.87351831 Ry Harris-Foulkes estimate = -1001.87351835 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-11, avg # of iterations = 4.0 negative rho (up, down): 1.079E-04 0.000E+00 total cpu time spent up to now is 213.9 secs total energy = -1001.87351834 Ry Harris-Foulkes estimate = -1001.87351835 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 2.3 negative rho (up, down): 1.080E-04 0.000E+00 total cpu time spent up to now is 224.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9509 PWs) bands (ev): -60.6904 -60.6904 -60.6891 -60.6891 -60.6891 -60.6891 -33.5951 -33.5951 -33.5915 -33.5915 -33.5792 -33.5792 -25.0565 -25.0565 -25.0360 -25.0360 -24.9729 -24.9729 -24.9276 -24.9276 -24.9232 -24.9232 -24.9116 -24.9116 -21.1047 -21.1047 -21.0979 -21.0979 -21.0971 -21.0971 -12.3510 -12.3510 -12.2250 -12.2250 -11.0846 -11.0846 -11.0717 -11.0717 -10.8851 -10.8851 -10.8547 -10.8547 -10.4838 -10.4838 -10.3257 -10.3257 -10.3208 -10.3208 -9.9940 -9.9940 -9.9272 -9.9272 -9.7140 -9.7140 -4.7980 -4.7980 -4.7724 -4.7724 -4.7471 -4.7471 -4.5472 -4.5472 -4.5304 -4.5304 -4.5054 -4.5054 -4.4595 -4.4595 -4.4543 -4.4543 -4.4438 -4.4438 -0.3964 -0.3964 -0.1540 -0.1540 0.5787 0.5787 0.5844 0.5844 1.1704 1.1704 1.2578 1.2578 2.6742 2.6742 2.7262 2.7262 2.8115 2.8115 2.8243 2.8243 2.8580 2.8580 3.0845 3.0845 3.5576 3.5576 3.7280 3.7280 4.1819 4.1819 4.2247 4.2247 4.2422 4.2422 4.2470 4.2470 4.2531 4.2531 5.0218 5.0218 5.0637 5.0637 5.1205 5.1205 5.2499 5.2499 5.2888 5.2888 5.3085 5.3085 5.3130 5.3130 5.3380 5.3380 5.3437 5.3437 5.5440 5.5440 5.5680 5.5680 5.7307 5.7307 5.7404 5.7404 5.7865 5.7865 5.8130 5.8130 5.8485 5.8485 6.4074 6.4074 9.3041 9.3041 9.8517 9.8517 10.0761 10.0761 10.4380 10.4380 10.7345 10.7345 11.0069 11.0069 11.2945 11.2945 11.5168 11.5168 11.7855 11.7855 12.3737 12.3737 13.2474 13.2474 14.2544 14.2544 14.3674 14.3675 14.6448 14.6462 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3754 ( 9526 PWs) bands (ev): -60.6902 -60.6902 -60.6889 -60.6889 -60.6889 -60.6889 -33.5985 -33.5979 -33.5947 -33.5947 -33.5824 -33.5824 -25.0555 -25.0555 -25.0378 -25.0378 -24.9871 -24.9859 -24.9490 -24.9490 -24.9441 -24.9398 -24.9398 -24.9386 -21.0993 -21.0993 -21.0935 -21.0934 -21.0928 -21.0928 -12.3465 -12.3465 -12.2128 -12.2128 -11.0458 -11.0458 -11.0443 -11.0278 -10.8795 -10.8795 -10.8456 -10.8441 -10.2814 -10.2814 -10.1636 -10.0694 -10.0694 -10.0555 -9.9377 -9.8917 -9.8917 -9.8215 -9.7082 -9.7082 -4.8031 -4.8031 -4.7905 -4.7905 -4.7659 -4.7646 -4.5623 -4.5511 -4.5511 -4.5378 -4.5214 -4.5214 -4.4964 -4.4964 -4.4906 -4.4717 -4.4717 -4.4651 -0.3851 -0.3851 -0.1389 -0.1389 0.5808 0.5808 0.5865 0.5870 1.1810 1.1828 1.2690 1.2690 2.4092 2.4092 2.6679 2.6679 2.7193 2.7193 2.7864 2.7864 2.8311 2.8329 3.0807 3.0807 3.3071 3.3322 3.3322 3.3947 3.5592 3.5852 3.5852 3.6225 3.7403 3.7403 3.8702 3.8702 3.8857 3.9015 4.1415 4.1415 4.6953 4.7308 4.7308 4.7622 5.0688 5.0688 5.2663 5.2663 5.2915 5.2930 5.2986 5.2986 5.3379 5.3554 5.4028 5.4028 5.6079 5.6265 5.6398 5.6398 5.7516 5.7703 5.7703 5.7752 5.8975 5.9079 5.9079 5.9079 5.9149 5.9149 6.3819 6.3819 9.9247 9.9247 10.2781 10.2781 10.3928 10.5548 10.5548 10.6091 10.7395 10.9227 11.0500 11.0500 11.5654 11.6553 11.7985 11.7985 12.3269 12.3269 12.4651 12.4651 13.5419 13.5419 14.3392 14.3392 14.8958 14.8958 15.0710 15.1334 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.7508 ( 9586 PWs) bands (ev): -60.6898 -60.6898 -60.6885 -60.6885 -60.6885 -60.6885 -33.6047 -33.6041 -33.6009 -33.6009 -33.5887 -33.5887 -25.0559 -25.0559 -25.0518 -25.0518 -25.0347 -25.0329 -24.9935 -24.9935 -24.9881 -24.9881 -24.9485 -24.9462 -21.0884 -21.0884 -21.0845 -21.0844 -21.0843 -21.0843 -12.3403 -12.3403 -12.1879 -12.1879 -11.0004 -10.9985 -10.9985 -10.9888 -10.8666 -10.8666 -10.8271 -10.8264 -10.1222 -10.1222 -10.0180 -9.9709 -9.7430 -9.7430 -9.4139 -9.4139 -9.3974 -9.3766 -9.3766 -9.3341 -4.8473 -4.8473 -4.8103 -4.8051 -4.7987 -4.7987 -4.6075 -4.6075 -4.5774 -4.5634 -4.5482 -4.5482 -4.5445 -4.5445 -4.5296 -4.5116 -4.5116 -4.5112 -0.3616 -0.3616 -0.1096 -0.1096 0.5843 0.5843 0.5895 0.5915 1.2026 1.2123 1.2931 1.2931 1.8066 1.8066 1.9850 1.9850 1.9946 2.0144 2.3434 2.3434 2.3635 2.3635 2.6498 2.6892 2.6892 2.7206 2.7887 2.7887 2.8576 2.8576 2.9133 2.9683 3.1892 3.1892 3.2806 3.2806 3.7029 3.7029 3.7063 3.7437 3.8975 3.8975 3.9684 3.9741 4.6128 4.6128 5.0844 5.0851 5.0862 5.0862 5.2383 5.2383 5.3349 5.3372 5.5918 5.5918 5.6122 5.6263 5.6494 5.6494 5.8174 5.8220 5.8220 5.8426 6.0447 6.0447 6.3498 6.3518 6.3641 6.3641 6.3759 6.3759 10.4894 10.4894 10.7142 10.7780 11.1763 11.1763 11.5184 11.5184 11.6476 11.6476 11.7679 11.7986 12.3009 12.3009 12.4642 12.5258 12.8604 12.8604 13.5363 13.5363 13.9127 13.9127 14.4937 14.4937 15.1615 15.1615 15.3125 15.3585 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-1.1261 ( 9580 PWs) bands (ev): -60.6896 -60.6896 -60.6883 -60.6883 -60.6883 -60.6883 -33.6075 -33.6075 -33.6040 -33.6040 -33.5919 -33.5919 -25.0676 -25.0676 -25.0603 -25.0603 -25.0601 -25.0601 -25.0154 -25.0154 -24.9984 -24.9984 -24.9472 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12.3673 12.3673 12.4072 12.4072 13.0666 13.0666 13.3859 13.3859 13.9384 13.9384 14.0443 14.0443 15.0310 15.0310 15.3420 15.3420 15.3867 15.3974 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 9536 PWs) bands (ev): -60.6904 -60.6904 -60.6891 -60.6891 -60.6891 -60.6891 -33.5951 -33.5951 -33.5915 -33.5915 -33.5793 -33.5793 -25.0564 -25.0564 -25.0356 -25.0356 -24.9733 -24.9733 -24.9278 -24.9278 -24.9230 -24.9230 -24.9119 -24.9119 -21.1029 -21.1028 -21.0991 -21.0989 -21.0980 -21.0978 -12.3085 -12.3023 -12.2622 -12.2553 -11.1699 -11.1679 -11.0028 -11.0022 -10.9628 -10.9478 -10.8589 -10.8460 -10.3940 -10.3927 -10.3419 -10.3369 -10.3320 -10.3284 -9.9570 -9.9548 -9.9266 -9.9261 -9.7450 -9.7423 -4.7895 -4.7880 -4.7731 -4.7700 -4.7565 -4.7550 -4.5402 -4.5374 -4.5288 -4.5245 -4.5106 -4.5094 -4.4618 -4.4591 -4.4582 -4.4543 -4.4472 -4.4462 -0.4748 -0.4505 -0.2095 -0.1747 0.5468 0.5500 0.7829 0.7997 0.9588 0.9694 1.1653 1.1788 2.4776 2.5105 2.7311 2.7750 2.8176 2.8194 2.8592 2.8898 3.0400 3.0755 3.2922 3.3015 3.8553 4.0068 4.0144 4.0871 4.0980 4.1510 4.1548 4.1712 4.2914 4.2929 4.3513 4.3652 4.4940 4.4987 4.6605 4.7246 4.9155 4.9360 4.9381 4.9826 5.0337 5.0473 5.1478 5.1550 5.2018 5.2093 5.2238 5.2309 5.2913 5.2946 5.3860 5.3923 5.4429 5.4472 5.5530 5.5638 5.5914 5.5952 5.6430 5.6579 5.7257 5.7432 5.8397 5.8424 6.0885 6.0979 6.3021 6.3119 9.5061 9.5404 9.7116 9.7635 10.0293 10.0400 10.7083 10.7302 10.9517 10.9759 11.0246 11.0515 11.3557 11.3567 11.4269 11.4452 12.0956 12.0981 12.1953 12.1983 12.9331 12.9339 14.2480 14.2493 14.4863 14.4975 14.6397 14.6428 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849 0.3754 ( 9552 PWs) bands (ev): -60.6902 -60.6902 -60.6889 -60.6889 -60.6889 -60.6889 -33.5985 -33.5979 -33.5947 -33.5946 -33.5824 -33.5824 -25.0555 -25.0554 -25.0375 -25.0374 -24.9874 -24.9861 -24.9489 -24.9489 -24.9445 -24.9400 -24.9400 -24.9389 -21.0978 -21.0977 -21.0945 -21.0943 -21.0935 -21.0933 -12.3014 -12.2958 -12.2505 -12.2441 -11.1286 -11.1247 -10.9781 -10.9720 -10.9478 -10.9279 -10.8538 -10.8397 -10.1957 -10.1783 -10.1600 -10.0834 -10.0721 -10.0605 -9.9569 -9.8624 -9.8604 -9.8385 -9.7350 -9.7291 -4.8012 -4.7963 -4.7892 -4.7859 -4.7761 -4.7718 -4.5618 -4.5531 -4.5399 -4.5376 -4.5246 -4.5207 -4.4996 -4.4979 -4.4893 -4.4775 -4.4681 -4.4643 -0.4603 -0.4364 -0.1929 -0.1586 0.5521 0.5555 0.7899 0.8048 0.9637 0.9770 1.1685 1.1830 2.4473 2.4708 2.5272 2.5573 2.5726 2.5811 2.8157 2.8806 3.0548 3.0850 3.2056 3.2738 3.3173 3.3977 3.4882 3.5064 3.5866 3.6144 3.6842 3.7347 3.8266 3.8561 4.0250 4.0856 4.1335 4.1884 4.2449 4.2808 4.5432 4.5521 4.7533 4.7678 4.8252 4.8469 4.9632 4.9677 5.0187 5.0264 5.1411 5.1493 5.2980 5.3019 5.4166 5.4288 5.4465 5.4612 5.6482 5.6571 5.7380 5.7400 5.7958 5.8009 5.8349 5.8359 5.8557 5.8586 6.1198 6.1289 6.3101 6.3209 10.0210 10.0675 10.2174 10.2722 10.4453 10.5327 10.7650 10.7988 10.9834 11.0508 11.2131 11.3118 11.5156 11.5700 11.7044 11.7174 12.1706 12.1810 12.6841 12.6870 13.3099 13.3152 14.3833 14.3959 14.8062 14.8232 14.9010 14.9095 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849 0.7508 ( 9579 PWs) bands (ev): -60.6898 -60.6898 -60.6885 -60.6885 -60.6885 -60.6885 -33.6047 -33.6041 -33.6009 -33.6009 -33.5888 -33.5888 -25.0560 -25.0559 -25.0516 -25.0516 -25.0348 -25.0330 -24.9936 -24.9935 -24.9878 -24.9877 -24.9490 -24.9466 -21.0875 -21.0875 -21.0852 -21.0852 -21.0844 -21.0844 -12.2895 -12.2849 -12.2275 -12.2222 -11.0762 -11.0735 -10.9483 -10.9402 -10.9300 -10.9046 -10.8430 -10.8272 -10.0465 -10.0238 -9.9998 -9.9732 -9.7616 -9.7542 -9.4219 -9.4168 -9.3965 -9.3728 -9.3716 -9.3352 -4.8422 -4.8392 -4.8189 -4.8125 -4.8016 -4.7988 -4.6010 -4.5998 -4.5792 -4.5700 -4.5657 -4.5590 -4.5472 -4.5358 -4.5245 -4.5230 -4.5067 -4.5029 -0.4321 -0.4095 -0.1582 -0.1255 0.5615 0.5655 0.8055 0.8164 0.9752 0.9944 1.1775 1.1949 1.8476 1.8529 1.9333 1.9431 1.9789 1.9940 2.2161 2.2507 2.3460 2.3520 2.6020 2.6291 2.7785 2.8166 2.8662 2.9035 2.9578 3.0442 3.0986 3.1328 3.1834 3.2201 3.3959 3.4269 3.7123 3.7293 3.8936 3.9038 4.1409 4.2243 4.2857 4.3545 4.4108 4.4228 4.8233 4.8582 4.9401 4.9473 5.0696 5.0743 5.1100 5.1193 5.1775 5.1891 5.4365 5.4588 5.6578 5.6702 5.7977 5.8001 6.0632 6.0822 6.1919 6.1930 6.2850 6.2974 6.3174 6.3219 6.3752 6.3806 10.7467 10.7805 10.9042 11.0045 11.2047 11.2600 11.3856 11.5009 11.6724 11.6977 11.9133 12.0319 12.0988 12.1924 12.3090 12.4175 12.6930 12.7231 13.5428 13.5622 13.9231 13.9246 14.6530 14.6717 14.8537 14.8975 15.2126 15.2647 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849-1.1261 ( 9596 PWs) bands (ev): -60.6896 -60.6896 -60.6883 -60.6883 -60.6883 -60.6883 -33.6075 -33.6075 -33.6040 -33.6040 -33.5919 -33.5919 -25.0675 -25.0675 -25.0605 -25.0604 -25.0601 -25.0601 -25.0154 -25.0154 -24.9981 -24.9980 -24.9476 -24.9476 -21.0824 -21.0824 -21.0806 -21.0806 -21.0799 -21.0799 -12.2844 -12.2803 -12.2161 -12.2113 -11.0578 -11.0565 -10.9376 -10.9293 -10.9236 -10.8965 -10.8373 -10.8209 -10.0248 -10.0100 -9.9786 -9.9646 -9.7455 -9.7450 -9.0566 -9.0562 -9.0216 -9.0210 -8.9999 -8.9997 -4.8648 -4.8629 -4.8376 -4.8338 -4.8087 -4.8068 -4.6290 -4.6290 -4.6019 -4.5967 -4.5830 -4.5719 -4.5623 -4.5503 -4.5431 -4.5324 -4.5218 -4.5171 -0.4195 -0.3985 -0.1395 -0.1089 0.5637 0.5670 0.8133 0.8223 0.9725 0.9891 1.1685 1.1741 1.2152 1.2152 1.2253 1.2259 1.2423 1.2483 1.9251 1.9259 2.0122 2.0145 2.5230 2.5291 2.5769 2.5849 2.6555 2.6857 2.8962 2.9322 2.9550 3.0135 3.1863 3.2061 3.3532 3.3539 3.4330 3.4594 3.6978 3.7107 4.1308 4.1523 4.1972 4.2594 4.3038 4.3917 4.8292 4.8674 4.9262 4.9345 4.9898 4.9910 5.0657 5.0694 5.1251 5.1290 5.4322 5.4544 5.6095 5.6164 5.7747 5.7776 6.0910 6.1110 6.2873 6.2912 6.3085 6.3266 6.4265 6.4268 6.4837 6.4855 10.8030 10.8258 10.9989 11.0272 11.7867 11.8251 11.9720 12.0721 12.1356 12.1462 12.2711 12.2930 12.4808 12.6474 12.8137 12.9475 13.2287 13.2511 13.7654 13.8159 14.1729 14.1860 14.8385 14.8608 15.3112 15.3722 15.5256 15.5633 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 9558 PWs) bands (ev): -60.6904 -60.6904 -60.6891 -60.6891 -60.6891 -60.6891 -33.5951 -33.5951 -33.5915 -33.5915 -33.5793 -33.5793 -25.0564 -25.0564 -25.0354 -25.0354 -24.9736 -24.9736 -24.9279 -24.9279 -24.9229 -24.9229 -24.9120 -24.9120 -21.1007 -21.1007 -21.1005 -21.1005 -21.0985 -21.0985 -12.2807 -12.2807 -12.2737 -12.2737 -11.2276 -11.2276 -10.9813 -10.9813 -10.9573 -10.9573 -10.8378 -10.8378 -10.3530 -10.3530 -10.3490 -10.3490 -10.3482 -10.3482 -9.9597 -9.9597 -9.8974 -9.8974 -9.7637 -9.7637 -4.7794 -4.7794 -4.7748 -4.7748 -4.7613 -4.7613 -4.5332 -4.5332 -4.5223 -4.5223 -4.5164 -4.5164 -4.4633 -4.4633 -4.4522 -4.4522 -4.4506 -4.4506 -0.3722 -0.3722 -0.3413 -0.3413 0.6742 0.6742 0.7934 0.7934 0.8891 0.8891 0.9980 0.9980 2.5633 2.5633 2.7994 2.7994 2.8024 2.8024 3.0270 3.0270 3.1459 3.1459 3.3607 3.3607 4.0464 4.0464 4.1244 4.1244 4.1618 4.1618 4.1944 4.1944 4.2363 4.2363 4.4477 4.4477 4.4788 4.4788 4.8133 4.8133 4.8252 4.8252 4.9014 4.9014 4.9076 4.9076 4.9124 4.9124 4.9973 4.9973 5.2287 5.2287 5.2734 5.2734 5.2775 5.2775 5.5092 5.5092 5.5183 5.5183 5.5742 5.5742 5.6746 5.6746 5.6899 5.6899 5.8589 5.8589 6.2608 6.2608 6.2651 6.2651 9.6492 9.6492 9.7938 9.7938 9.8749 9.8749 10.8832 10.8832 11.0529 11.0529 11.1252 11.1252 11.2653 11.2653 11.4798 11.4798 11.9098 11.9098 12.6050 12.6050 12.6132 12.6132 14.1528 14.1528 14.5825 14.5825 14.6025 14.6025 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.5774 0.3754 ( 9567 PWs) bands (ev): -60.6902 -60.6902 -60.6889 -60.6889 -60.6889 -60.6889 -33.5985 -33.5979 -33.5947 -33.5947 -33.5824 -33.5824 -25.0554 -25.0554 -25.0373 -25.0373 -24.9876 -24.9861 -24.9488 -24.9488 -24.9447 -24.9400 -24.9400 -24.9391 -21.0959 -21.0959 -21.0958 -21.0957 -21.0938 -21.0938 -12.2713 -12.2713 -12.2659 -12.2620 -11.1849 -11.1849 -10.9622 -10.9622 -10.9406 -10.9343 -10.8320 -10.8320 -10.1769 -10.1432 -10.1432 -10.0797 -10.0797 -10.0753 -9.9610 -9.8459 -9.8422 -9.8422 -9.7486 -9.7486 -4.7972 -4.7890 -4.7890 -4.7862 -4.7803 -4.7803 -4.5565 -4.5565 -4.5394 -4.5357 -4.5225 -4.5225 -4.4986 -4.4986 -4.4951 -4.4808 -4.4634 -4.4634 -0.3587 -0.3540 -0.3261 -0.3261 0.6757 0.6757 0.7959 0.8001 0.8933 0.8933 1.0160 1.0160 2.5139 2.5139 2.5199 2.5354 2.6134 2.6134 2.9915 2.9915 3.1276 3.1276 3.2880 3.2880 3.3413 3.3652 3.5259 3.5342 3.5616 3.5616 3.8594 3.8594 4.0475 4.1024 4.1024 4.1046 4.2178 4.2178 4.2665 4.2665 4.3023 4.3077 4.6289 4.6289 4.8453 4.8586 4.8586 4.8788 5.0167 5.0257 5.0257 5.0546 5.1133 5.1133 5.2547 5.2547 5.5805 5.5813 5.5813 5.5863 5.7815 5.7917 5.8016 5.8016 5.8143 5.8143 5.8335 5.8335 6.2726 6.2726 6.2773 6.2805 10.1140 10.1140 10.2603 10.3591 10.3620 10.3620 10.9348 10.9348 11.0876 11.1485 11.3437 11.4407 11.5041 11.5041 11.6462 11.6462 11.9960 11.9960 13.0260 13.0302 13.0476 13.0476 14.5142 14.5142 14.6614 14.6982 14.7257 14.7257 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.5774 0.7508 ( 9576 PWs) bands (ev): -60.6898 -60.6898 -60.6885 -60.6885 -60.6885 -60.6885 -33.6047 -33.6041 -33.6009 -33.6009 -33.5888 -33.5888 -25.0560 -25.0560 -25.0515 -25.0515 -25.0348 -25.0331 -24.9936 -24.9936 -24.9876 -24.9876 -24.9493 -24.9468 -21.0863 -21.0863 -21.0863 -21.0862 -21.0845 -21.0845 -12.2537 -12.2537 -12.2475 -12.2443 -11.1333 -11.1333 -10.9412 -10.9412 -10.9178 -10.9139 -10.8189 -10.8189 -10.0260 -9.9865 -9.9707 -9.9707 -9.7719 -9.7719 -9.4215 -9.4215 -9.3962 -9.3699 -9.3699 -9.3362 -4.8371 -4.8371 -4.8218 -4.8103 -4.8047 -4.8047 -4.5947 -4.5947 -4.5837 -4.5778 -4.5656 -4.5656 -4.5434 -4.5324 -4.5324 -4.5262 -4.5013 -4.5013 -0.3288 -0.3207 -0.2960 -0.2960 0.6798 0.6798 0.8050 0.8159 0.9041 0.9041 1.0515 1.0515 1.8889 1.8927 1.8927 1.9212 1.9636 1.9636 2.2727 2.2733 2.2733 2.2953 2.6599 2.6599 2.7733 2.7733 3.1244 3.1244 3.1504 3.1704 3.1815 3.1815 3.2602 3.2602 3.4194 3.4198 3.5351 3.5351 4.1796 4.1796 4.2026 4.2100 4.3487 4.3487 4.4166 4.4232 4.6559 4.6559 4.8313 4.8313 4.9701 4.9771 4.9781 4.9781 5.0756 5.0756 5.4677 5.4677 5.4739 5.4810 5.8780 5.8780 6.1901 6.1981 6.2085 6.2085 6.3199 6.3230 6.3230 6.3299 6.3386 6.3386 10.9185 10.9185 10.9980 11.1140 11.2413 11.2413 11.4387 11.5099 11.6234 11.6234 11.9003 11.9003 12.2030 12.2655 12.4028 12.4028 12.4958 12.4958 13.7082 13.7097 13.7665 13.7665 14.7813 14.7887 14.8573 14.8573 15.1972 15.1972 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.5774-1.1261 ( 9558 PWs) bands (ev): -60.6896 -60.6896 -60.6882 -60.6882 -60.6882 -60.6882 -33.6075 -33.6075 -33.6040 -33.6040 -33.5919 -33.5919 -25.0674 -25.0674 -25.0604 -25.0604 -25.0602 -25.0602 -25.0154 -25.0154 -24.9978 -24.9978 -24.9479 -24.9479 -21.0815 -21.0815 -21.0815 -21.0815 -21.0798 -21.0798 -12.2454 -12.2454 -12.2373 -12.2373 -11.1163 -11.1163 -10.9342 -10.9342 -10.9086 -10.9086 -10.8120 -10.8120 -9.9918 -9.9918 -9.9523 -9.9523 -9.7571 -9.7571 -9.0614 -9.0614 -9.0157 -9.0157 -8.9996 -8.9996 -4.8631 -4.8631 -4.8277 -4.8277 -4.8171 -4.8171 -4.6237 -4.6237 -4.6033 -4.6033 -4.5798 -4.5798 -4.5566 -4.5566 -4.5417 -4.5417 -4.5188 -4.5188 -0.3100 -0.3100 -0.2826 -0.2826 0.6825 0.6825 0.8202 0.8202 0.9095 0.9095 1.0391 1.0391 1.2176 1.2176 1.2216 1.2216 1.2406 1.2406 1.9533 1.9533 1.9565 1.9565 2.3641 2.3641 2.7743 2.7743 2.9053 2.9053 2.9295 2.9295 3.1644 3.1644 3.2014 3.2014 3.2701 3.2701 3.4324 3.4324 4.0019 4.0019 4.0213 4.0213 4.3099 4.3099 4.3964 4.3964 4.6863 4.6863 4.7050 4.7050 4.9817 4.9817 4.9849 4.9849 5.0587 5.0587 5.3850 5.3850 5.3957 5.3957 5.8628 5.8628 6.2805 6.2805 6.2812 6.2812 6.3678 6.3678 6.3772 6.3772 6.4709 6.4709 10.9693 10.9693 11.1233 11.1233 11.8143 11.8143 11.9857 11.9857 11.9948 11.9948 12.2765 12.2765 12.7630 12.7630 12.8599 12.8599 13.0072 13.0072 13.9393 13.9393 14.0414 14.0414 14.9150 14.9150 15.0228 15.0228 15.8854 15.8855 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 8.7286 ev ! total energy = -1001.87351834 Ry Harris-Foulkes estimate = -1001.87351835 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -363.40530593 Ry hartree contribution = 250.56924134 Ry xc contribution = -252.67202853 Ry ewald contribution = -636.36542522 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file K3Ta3xBO6x2.save init_run : 10.20s CPU 5.80s WALL ( 1 calls) electrons : 304.88s CPU 215.27s WALL ( 1 calls) Called by init_run: wfcinit : 8.23s CPU 4.67s WALL ( 1 calls) potinit : 0.33s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 242.92s CPU 182.25s WALL ( 16 calls) sum_band : 53.79s CPU 28.70s WALL ( 16 calls) v_of_rho : 0.40s CPU 0.21s WALL ( 17 calls) v_h : 0.03s CPU 0.01s WALL ( 17 calls) v_xc : 0.38s CPU 0.19s WALL ( 17 calls) newd : 7.51s CPU 3.97s WALL ( 17 calls) mix_rho : 0.36s CPU 0.18s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.21s WALL ( 396 calls) cegterg : 237.58s CPU 179.39s WALL ( 192 calls) Called by sum_band: sum_band:bec : 6.03s CPU 3.06s WALL ( 192 calls) addusdens : 2.41s CPU 1.57s WALL ( 16 calls) Called by *egterg: h_psi : 160.28s CPU 107.16s WALL ( 1006 calls) s_psi : 12.39s CPU 9.47s WALL ( 1006 calls) g_psi : 0.15s CPU 0.10s WALL ( 802 calls) cdiaghg : 52.49s CPU 50.37s WALL ( 994 calls) cegterg:over : 6.14s CPU 6.13s WALL ( 802 calls) cegterg:upda : 5.66s CPU 4.58s WALL ( 802 calls) cegterg:last : 1.58s CPU 1.55s WALL ( 192 calls) cdiaghg:chol : 2.60s CPU 2.52s WALL ( 994 calls) cdiaghg:inve : 1.95s CPU 1.89s WALL ( 994 calls) cdiaghg:para : 4.01s CPU 3.97s WALL ( 1988 calls) Called by h_psi: h_psi:vloc : 135.94s CPU 89.80s WALL ( 1006 calls) h_psi:vnl : 24.14s CPU 17.23s WALL ( 1006 calls) add_vuspsi : 12.83s CPU 9.05s WALL ( 1006 calls) General routines calbec : 18.15s CPU 11.65s WALL ( 1198 calls) fft : 1.28s CPU 0.69s WALL ( 511 calls) ffts : 0.21s CPU 0.11s WALL ( 132 calls) fftw : 165.06s CPU 104.55s WALL ( 417200 calls) interpolate : 0.52s CPU 0.30s WALL ( 132 calls) Parallel routines fft_scatter : 91.29s CPU 62.13s WALL ( 417843 calls) PWSCF : 5m22.31s CPU 3m52.11s WALL This run was terminated on: 19: 9:33 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=