Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:41 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 38 11 944 944 143 Max 39 39 12 947 947 147 Sum 1393 1393 397 34015 34015 5209 bravais-lattice index = 14 lattice parameter (alat) = 7.9199 a.u. unit-cell volume = 351.2702 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.919883 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 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 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Ni 10.00 58.69340 Ni( 1.00) Ti 12.00 47.86700 Ti( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 34015 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 242, 44) NL pseudopotentials 0.19 Mb ( 121, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 946) G-vector shells 0.00 Mb ( 288) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 242, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 35.88672, renormalised to 36.00000 Starting wfc are 36 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 6.3 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 16.4 secs total energy = -378.24627455 Ry Harris-Foulkes estimate = -379.09728403 Ry estimated scf accuracy < 1.00110992 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 5.0 total cpu time spent up to now is 25.9 secs total energy = -375.69993144 Ry Harris-Foulkes estimate = -385.01918633 Ry estimated scf accuracy < 68.39513933 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 3.7 total cpu time spent up to now is 34.0 secs total energy = -378.98167952 Ry Harris-Foulkes estimate = -379.00531879 Ry estimated scf accuracy < 0.18176913 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 38.8 secs total energy = -378.98309893 Ry Harris-Foulkes estimate = -378.98865566 Ry estimated scf accuracy < 0.03052128 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-05, avg # of iterations = 3.2 total cpu time spent up to now is 44.5 secs total energy = -378.98573347 Ry Harris-Foulkes estimate = -378.98655772 Ry estimated scf accuracy < 0.00205309 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-06, avg # of iterations = 3.5 total cpu time spent up to now is 51.9 secs total energy = -378.98644953 Ry Harris-Foulkes estimate = -378.98672894 Ry estimated scf accuracy < 0.00126690 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 2.1 total cpu time spent up to now is 57.4 secs total energy = -378.98659144 Ry Harris-Foulkes estimate = -378.98663852 Ry estimated scf accuracy < 0.00022608 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-07, avg # of iterations = 2.0 total cpu time spent up to now is 62.8 secs total energy = -378.98661266 Ry Harris-Foulkes estimate = -378.98661616 Ry estimated scf accuracy < 0.00000702 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 4.1 total cpu time spent up to now is 70.2 secs total energy = -378.98661479 Ry Harris-Foulkes estimate = -378.98661550 Ry estimated scf accuracy < 0.00000203 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 75.8 secs total energy = -378.98661501 Ry Harris-Foulkes estimate = -378.98661502 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-11, avg # of iterations = 4.5 total cpu time spent up to now is 83.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -44.1995 -44.1995 -20.8811 -20.8811 -20.2258 -20.2258 -20.2258 -20.2258 -8.3286 -8.3286 -8.3286 -8.3286 -7.3023 -7.3023 -7.3023 -7.3023 -7.2986 -7.2986 3.0640 3.0640 10.1965 10.1965 10.1965 10.1965 10.2063 10.2063 10.6572 10.6572 10.6572 10.6572 12.7492 12.7492 12.7748 12.7748 12.7748 12.7748 14.1731 14.1731 14.1731 14.1731 16.1634 16.1634 16.7098 16.7098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4264 PWs) bands (ev): -44.1994 -44.1994 -20.8824 -20.8824 -20.2281 -20.2281 -20.2265 -20.2265 -8.3274 -8.3266 -8.3259 -8.3259 -7.3011 -7.3011 -7.2987 -7.2977 -7.2962 -7.2962 3.3234 3.3234 10.0662 10.0662 10.0788 10.1256 10.1256 10.1596 10.6804 10.7320 10.7320 10.7889 12.1200 12.1200 12.6703 12.6703 12.7027 12.7112 14.0422 14.0511 14.0511 14.0720 15.6111 15.6111 16.7362 16.7362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4251 PWs) bands (ev): -44.1990 -44.1990 -20.8853 -20.8853 -20.2333 -20.2333 -20.2280 -20.2280 -8.3238 -8.3228 -8.3199 -8.3199 -7.2986 -7.2986 -7.2907 -7.2907 -7.2896 -7.2883 4.0551 4.0551 9.3494 9.3494 9.9693 10.0090 10.0090 10.0467 10.7572 10.7762 10.7762 10.8763 11.1034 11.1034 12.4691 12.4691 12.5089 12.5346 14.0407 14.0519 14.0519 14.0679 14.9146 14.9146 17.3100 17.3100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4245 PWs) bands (ev): -44.1987 -44.1987 -20.8877 -20.8877 -20.2374 -20.2374 -20.2292 -20.2292 -8.3206 -8.3201 -8.3150 -8.3150 -7.2968 -7.2968 -7.2862 -7.2862 -7.2818 -7.2812 4.9987 4.9987 8.0359 8.0359 9.9375 9.9597 9.9597 9.9701 10.6893 10.6893 10.7840 10.8370 10.8721 10.8721 12.3487 12.3487 12.3775 12.3927 14.2118 14.2118 14.2147 14.2251 14.5524 14.5524 17.1369 17.1369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4264 PWs) bands (ev): -44.1994 -44.1994 -20.8824 -20.8824 -20.2281 -20.2281 -20.2265 -20.2265 -8.3274 -8.3266 -8.3259 -8.3259 -7.3011 -7.3011 -7.2987 -7.2977 -7.2962 -7.2962 3.3234 3.3234 10.0662 10.0662 10.0788 10.1256 10.1256 10.1596 10.6804 10.7320 10.7320 10.7889 12.1200 12.1200 12.6703 12.6703 12.7027 12.7112 14.0422 14.0511 14.0511 14.0720 15.6111 15.6111 16.7362 16.7362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4248 PWs) bands (ev): -44.1993 -44.1993 -20.8828 -20.8828 -20.2286 -20.2286 -20.2268 -20.2268 -8.3277 -8.3277 -8.3243 -8.3243 -7.3016 -7.3016 -7.2976 -7.2976 -7.2945 -7.2945 3.4067 3.4067 9.7736 9.7736 10.2580 10.2580 10.2723 10.2723 10.6968 10.6968 10.7682 10.7682 12.2677 12.2677 12.5037 12.5037 12.5583 12.5583 13.8505 13.8505 14.1268 14.1268 16.0434 16.0434 16.2778 16.2778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4240 PWs) bands (ev): -44.1990 -44.1990 -20.8851 -20.8849 -20.2324 -20.2323 -20.2282 -20.2282 -8.3252 -8.3249 -8.3201 -8.3199 -7.3002 -7.2996 -7.2938 -7.2925 -7.2885 -7.2885 3.9714 3.9716 9.3674 9.3679 10.1256 10.1806 10.2390 10.2629 10.7426 10.7654 10.7809 10.8562 11.3988 11.4073 12.2952 12.3469 12.3754 12.3966 13.8027 13.8285 14.0748 14.0836 15.2543 15.2684 16.2080 16.2140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4250 PWs) bands (ev): -44.1987 -44.1987 -20.8876 -20.8873 -20.2365 -20.2361 -20.2298 -20.2297 -8.3213 -8.3212 -8.3162 -8.3161 -7.2970 -7.2970 -7.2883 -7.2878 -7.2830 -7.2829 4.8531 4.8546 8.5105 8.5276 9.8182 9.8396 10.1409 10.1425 10.7123 10.7304 10.8120 10.8509 10.9370 10.9423 12.1233 12.1560 12.2680 12.2846 13.9955 14.0252 14.1970 14.2031 14.6536 14.6613 16.2921 16.3022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4261 PWs) bands (ev): -44.1986 -44.1986 -20.8885 -20.8880 -20.2378 -20.2373 -20.2303 -20.2303 -8.3198 -8.3197 -8.3151 -8.3149 -7.2962 -7.2954 -7.2857 -7.2849 -7.2826 -7.2820 5.2927 5.2962 7.9872 8.0093 9.8004 9.8067 9.9774 10.0075 10.6831 10.7136 10.8491 10.8635 10.8721 10.9014 12.0195 12.0559 12.2685 12.2760 14.1850 14.2072 14.2515 14.2553 14.4541 14.4576 16.0704 16.0786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4251 PWs) bands (ev): -44.1988 -44.1988 -20.8870 -20.8866 -20.2354 -20.2349 -20.2294 -20.2294 -8.3222 -8.3217 -8.3176 -8.3169 -7.2972 -7.2965 -7.2897 -7.2883 -7.2858 -7.2849 4.5525 4.5535 8.9029 8.9190 9.8811 9.9247 10.0157 10.0317 10.7189 10.7257 10.8402 10.9134 10.9962 11.0343 11.9531 12.0199 12.3999 12.4168 14.0700 14.0827 14.1623 14.1634 14.8382 14.8526 15.9203 15.9351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4255 PWs) bands (ev): -44.1991 -44.1991 -20.8843 -20.8841 -20.2311 -20.2309 -20.2276 -20.2276 -8.3257 -8.3250 -8.3223 -8.3216 -7.2992 -7.2991 -7.2958 -7.2944 -7.2914 -7.2909 3.7379 3.7381 9.6961 9.7187 9.9268 9.9743 10.2606 10.2686 10.7011 10.7622 10.7908 10.8691 11.6067 11.6391 12.1215 12.2117 12.6372 12.6456 13.9341 13.9532 14.0747 14.0871 15.4450 15.4561 16.0268 16.0450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4251 PWs) bands (ev): -44.1990 -44.1990 -20.8853 -20.8853 -20.2333 -20.2333 -20.2280 -20.2280 -8.3238 -8.3228 -8.3199 -8.3199 -7.2986 -7.2986 -7.2907 -7.2907 -7.2896 -7.2883 4.0551 4.0551 9.3494 9.3494 9.9693 10.0090 10.0090 10.0467 10.7572 10.7762 10.7762 10.8763 11.1034 11.1034 12.4691 12.4691 12.5089 12.5346 14.0407 14.0519 14.0519 14.0679 14.9146 14.9146 17.3100 17.3100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4240 PWs) bands (ev): -44.1990 -44.1990 -20.8851 -20.8849 -20.2324 -20.2323 -20.2282 -20.2282 -8.3252 -8.3249 -8.3201 -8.3199 -7.3002 -7.2996 -7.2938 -7.2925 -7.2885 -7.2885 3.9714 3.9716 9.3674 9.3679 10.1256 10.1806 10.2390 10.2629 10.7426 10.7654 10.7809 10.8562 11.3988 11.4073 12.2952 12.3469 12.3754 12.3966 13.8027 13.8285 14.0748 14.0836 15.2543 15.2684 16.2080 16.2140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4236 PWs) bands (ev): -44.1988 -44.1988 -20.8861 -20.8861 -20.2339 -20.2339 -20.2291 -20.2291 -8.3255 -8.3255 -8.3180 -8.3180 -7.3019 -7.3019 -7.2926 -7.2926 -7.2838 -7.2838 4.3269 4.3269 8.9937 8.9937 10.3997 10.3997 10.4490 10.4490 10.6546 10.6546 10.8876 10.8876 11.4435 11.4435 12.1079 12.1079 12.2212 12.2212 13.4718 13.4718 14.0105 14.0105 15.4101 15.4101 15.5210 15.5210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4226 PWs) bands (ev): -44.1986 -44.1986 -20.8879 -20.8875 -20.2363 -20.2359 -20.2307 -20.2306 -8.3233 -8.3229 -8.3168 -8.3162 -7.3000 -7.2996 -7.2924 -7.2911 -7.2799 -7.2792 4.9940 4.9957 8.6422 8.6582 10.0588 10.1149 10.4198 10.4444 10.6845 10.7750 10.8814 10.9015 11.0050 11.0166 11.8176 11.8623 12.0975 12.1099 13.5710 13.6118 14.0952 14.1012 14.7405 14.7546 15.1586 15.1666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4249 PWs) bands (ev): -44.1984 -44.1984 -20.8890 -20.8883 -20.2373 -20.2364 -20.2322 -20.2320 -8.3203 -8.3194 -8.3168 -8.3159 -7.2966 -7.2954 -7.2897 -7.2895 -7.2807 -7.2790 5.5239 5.5301 8.4610 8.5254 9.4274 9.4611 10.2007 10.2501 10.6453 10.6997 10.8774 10.9607 10.9925 10.9983 11.5280 11.5744 12.0739 12.0864 13.8294 13.8770 14.3213 14.3235 14.4828 14.4945 15.1120 15.1142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4245 PWs) bands (ev): -44.1985 -44.1985 -20.8886 -20.8879 -20.2369 -20.2359 -20.2317 -20.2315 -8.3200 -8.3199 -8.3164 -8.3157 -7.2962 -7.2942 -7.2863 -7.2856 -7.2854 -7.2833 5.2474 5.2518 8.6280 8.6971 9.4649 9.5186 9.9683 10.0171 10.6736 10.7274 10.9072 10.9778 10.9854 11.0882 11.4707 11.5738 12.1764 12.1993 14.1861 14.2073 14.2223 14.2248 14.6493 14.6766 14.9843 14.9843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4251 PWs) bands (ev): -44.1988 -44.1988 -20.8870 -20.8866 -20.2354 -20.2349 -20.2294 -20.2294 -8.3222 -8.3217 -8.3176 -8.3169 -7.2972 -7.2965 -7.2897 -7.2883 -7.2858 -7.2849 4.5525 4.5535 8.9029 8.9190 9.8811 9.9247 10.0157 10.0317 10.7189 10.7257 10.8402 10.9134 10.9962 11.0343 11.9531 12.0199 12.3999 12.4168 14.0700 14.0827 14.1623 14.1634 14.8382 14.8526 15.9203 15.9351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4245 PWs) bands (ev): -44.1987 -44.1987 -20.8877 -20.8877 -20.2374 -20.2374 -20.2292 -20.2292 -8.3206 -8.3201 -8.3150 -8.3150 -7.2968 -7.2968 -7.2862 -7.2862 -7.2818 -7.2812 4.9987 4.9987 8.0359 8.0359 9.9375 9.9597 9.9597 9.9701 10.6893 10.6893 10.7840 10.8370 10.8721 10.8721 12.3487 12.3487 12.3775 12.3927 14.2118 14.2118 14.2147 14.2251 14.5524 14.5524 17.1369 17.1369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 4250 PWs) bands (ev): -44.1987 -44.1987 -20.8876 -20.8873 -20.2365 -20.2361 -20.2298 -20.2297 -8.3213 -8.3212 -8.3162 -8.3161 -7.2970 -7.2970 -7.2883 -7.2878 -7.2830 -7.2829 4.8531 4.8546 8.5105 8.5276 9.8182 9.8396 10.1409 10.1425 10.7123 10.7304 10.8120 10.8509 10.9370 10.9423 12.1233 12.1560 12.2680 12.2846 13.9955 14.0252 14.1970 14.2031 14.6536 14.6613 16.2921 16.3022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4226 PWs) bands (ev): -44.1986 -44.1986 -20.8879 -20.8875 -20.2363 -20.2359 -20.2307 -20.2306 -8.3233 -8.3229 -8.3168 -8.3162 -7.3000 -7.2996 -7.2924 -7.2911 -7.2799 -7.2792 4.9940 4.9957 8.6422 8.6582 10.0588 10.1149 10.4198 10.4444 10.6845 10.7750 10.8814 10.9015 11.0050 11.0166 11.8176 11.8623 12.0975 12.1099 13.5710 13.6118 14.0952 14.1012 14.7405 14.7546 15.1586 15.1666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4248 PWs) bands (ev): -44.1984 -44.1984 -20.8883 -20.8883 -20.2372 -20.2372 -20.2309 -20.2309 -8.3239 -8.3239 -8.3164 -8.3164 -7.3022 -7.3022 -7.2937 -7.2937 -7.2755 -7.2755 5.3362 5.3362 8.4237 8.4237 10.3896 10.3896 10.5710 10.5710 10.6346 10.6346 10.7839 10.7839 11.0516 11.0516 11.9190 11.9190 12.1078 12.1078 13.2630 13.2630 13.9037 13.9037 14.6402 14.6402 14.6695 14.6695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4240 PWs) bands (ev): -44.1984 -44.1984 -20.8890 -20.8885 -20.2375 -20.2369 -20.2318 -20.2317 -8.3227 -8.3218 -8.3171 -8.3160 -7.2997 -7.2996 -7.2940 -7.2930 -7.2762 -7.2752 5.5754 5.5796 8.4399 8.4681 9.9290 9.9720 10.4627 10.5330 10.5900 10.6339 10.8271 10.8508 11.0087 11.0573 11.6151 11.6312 12.0039 12.0083 13.4166 13.4610 14.2161 14.2302 14.5147 14.5294 14.5495 14.5680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4249 PWs) bands (ev): -44.1984 -44.1984 -20.8890 -20.8883 -20.2373 -20.2364 -20.2322 -20.2320 -8.3203 -8.3194 -8.3168 -8.3159 -7.2966 -7.2954 -7.2897 -7.2895 -7.2807 -7.2790 5.5239 5.5301 8.4610 8.5254 9.4274 9.4611 10.2007 10.2501 10.6453 10.6997 10.8774 10.9607 10.9925 10.9983 11.5280 11.5744 12.0739 12.0864 13.8294 13.8770 14.3213 14.3235 14.4828 14.4945 15.1120 15.1142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4261 PWs) bands (ev): -44.1986 -44.1986 -20.8885 -20.8880 -20.2378 -20.2373 -20.2303 -20.2303 -8.3198 -8.3197 -8.3151 -8.3149 -7.2962 -7.2954 -7.2857 -7.2849 -7.2826 -7.2820 5.2927 5.2962 7.9872 8.0093 9.8004 9.8067 9.9774 10.0075 10.6831 10.7136 10.8491 10.8635 10.8721 10.9014 12.0195 12.0559 12.2685 12.2760 14.1850 14.2072 14.2515 14.2553 14.4541 14.4576 16.0704 16.0786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4240 PWs) bands (ev): -44.1990 -44.1990 -20.8851 -20.8849 -20.2324 -20.2323 -20.2282 -20.2282 -8.3252 -8.3249 -8.3201 -8.3199 -7.3002 -7.2996 -7.2938 -7.2925 -7.2885 -7.2885 3.9714 3.9716 9.3674 9.3679 10.1256 10.1806 10.2390 10.2629 10.7426 10.7654 10.7809 10.8562 11.3988 11.4073 12.2952 12.3469 12.3754 12.3966 13.8027 13.8285 14.0748 14.0836 15.2543 15.2684 16.2080 16.2140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 4255 PWs) bands (ev): -44.1991 -44.1991 -20.8843 -20.8841 -20.2311 -20.2309 -20.2276 -20.2276 -8.3257 -8.3250 -8.3223 -8.3216 -7.2992 -7.2991 -7.2958 -7.2944 -7.2914 -7.2909 3.7379 3.7381 9.6961 9.7187 9.9268 9.9743 10.2606 10.2686 10.7011 10.7622 10.7908 10.8691 11.6067 11.6391 12.1215 12.2117 12.6372 12.6456 13.9341 13.9532 14.0747 14.0871 15.4450 15.4561 16.0268 16.0450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4227 PWs) bands (ev): -44.1987 -44.1987 -20.8871 -20.8867 -20.2352 -20.2347 -20.2299 -20.2299 -8.3230 -8.3229 -8.3175 -8.3168 -7.2988 -7.2977 -7.2914 -7.2897 -7.2840 -7.2837 4.6073 4.6084 8.9362 8.9516 9.9790 10.0605 10.1916 10.2237 10.7130 10.7514 10.8472 10.9015 11.1102 11.1698 11.7238 11.8224 12.2665 12.3287 13.8597 13.8907 14.1423 14.1447 15.0467 15.0680 15.3101 15.3292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4247 PWs) bands (ev): -44.1985 -44.1985 -20.8887 -20.8881 -20.2371 -20.2363 -20.2317 -20.2315 -8.3202 -8.3199 -8.3164 -8.3157 -7.2969 -7.2953 -7.2875 -7.2868 -7.2829 -7.2815 5.3394 5.3440 8.4518 8.4978 9.5803 9.5910 10.1341 10.1584 10.6739 10.7267 10.8536 10.8951 10.9656 11.0161 11.5891 11.6412 12.1268 12.1713 14.0540 14.0823 14.2374 14.2632 14.4944 14.5013 15.2304 15.2412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4250 PWs) bands (ev): -44.1987 -44.1987 -20.8876 -20.8873 -20.2365 -20.2361 -20.2298 -20.2297 -8.3213 -8.3212 -8.3162 -8.3161 -7.2970 -7.2970 -7.2883 -7.2878 -7.2830 -7.2829 4.8531 4.8546 8.5105 8.5276 9.8182 9.8396 10.1409 10.1425 10.7123 10.7304 10.8120 10.8509 10.9370 10.9423 12.1233 12.1560 12.2680 12.2846 13.9955 14.0252 14.1970 14.2031 14.6536 14.6613 16.2921 16.3022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4251 PWs) bands (ev): -44.1988 -44.1988 -20.8870 -20.8866 -20.2354 -20.2349 -20.2294 -20.2294 -8.3222 -8.3217 -8.3176 -8.3169 -7.2972 -7.2965 -7.2897 -7.2883 -7.2858 -7.2849 4.5525 4.5535 8.9029 8.9190 9.8811 9.9247 10.0157 10.0317 10.7189 10.7257 10.8402 10.9134 10.9962 11.0343 11.9531 12.0199 12.3999 12.4168 14.0700 14.0827 14.1623 14.1634 14.8382 14.8526 15.9203 15.9351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4227 PWs) bands (ev): -44.1987 -44.1987 -20.8871 -20.8867 -20.2352 -20.2347 -20.2299 -20.2299 -8.3230 -8.3229 -8.3175 -8.3168 -7.2988 -7.2977 -7.2914 -7.2897 -7.2840 -7.2837 4.6073 4.6084 8.9362 8.9516 9.9790 10.0605 10.1916 10.2237 10.7130 10.7514 10.8472 10.9015 11.1102 11.1698 11.7238 11.8224 12.2665 12.3287 13.8597 13.8907 14.1423 14.1447 15.0467 15.0680 15.3101 15.3292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4226 PWs) bands (ev): -44.1986 -44.1986 -20.8879 -20.8875 -20.2363 -20.2359 -20.2307 -20.2306 -8.3233 -8.3229 -8.3168 -8.3162 -7.3000 -7.2996 -7.2924 -7.2911 -7.2799 -7.2792 4.9940 4.9957 8.6422 8.6582 10.0588 10.1149 10.4198 10.4444 10.6845 10.7750 10.8814 10.9015 11.0050 11.0166 11.8176 11.8623 12.0975 12.1099 13.5710 13.6118 14.0952 14.1012 14.7405 14.7546 15.1586 15.1666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4248 PWs) bands (ev): -44.1984 -44.1984 -20.8889 -20.8883 -20.2371 -20.2363 -20.2321 -20.2320 -8.3218 -8.3208 -8.3172 -8.3159 -7.2989 -7.2978 -7.2921 -7.2911 -7.2786 -7.2772 5.4802 5.4847 8.5515 8.5870 9.7684 9.8099 10.4656 10.4856 10.6354 10.6988 10.7940 10.8490 10.9483 11.0279 11.3786 11.4103 12.0409 12.0878 13.6931 13.7375 14.2374 14.2412 14.4842 14.5142 14.6234 14.6386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4241 PWs) bands (ev): -44.1984 -44.1984 -20.8893 -20.8885 -20.2369 -20.2357 -20.2333 -20.2330 -8.3197 -8.3188 -8.3175 -8.3166 -7.2976 -7.2955 -7.2890 -7.2882 -7.2815 -7.2791 5.6471 5.6544 8.7250 8.8514 9.2081 9.2904 10.2827 10.3178 10.5857 10.6399 10.8806 10.9581 11.0039 11.0801 11.1540 11.1636 12.0399 12.0749 13.9243 13.9559 14.3121 14.3265 14.5105 14.5412 14.6246 14.6397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4247 PWs) bands (ev): -44.1985 -44.1985 -20.8887 -20.8881 -20.2371 -20.2363 -20.2317 -20.2315 -8.3202 -8.3199 -8.3164 -8.3157 -7.2969 -7.2953 -7.2875 -7.2868 -7.2829 -7.2815 5.3394 5.3440 8.4518 8.4978 9.5803 9.5910 10.1341 10.1584 10.6739 10.7267 10.8536 10.8951 10.9656 11.0161 11.5891 11.6412 12.1268 12.1713 14.0540 14.0823 14.2374 14.2632 14.4944 14.5013 15.2304 15.2412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4261 PWs) bands (ev): -44.1986 -44.1986 -20.8885 -20.8880 -20.2378 -20.2373 -20.2303 -20.2303 -8.3198 -8.3197 -8.3151 -8.3149 -7.2962 -7.2954 -7.2857 -7.2849 -7.2826 -7.2820 5.2927 5.2962 7.9872 8.0093 9.8004 9.8067 9.9774 10.0075 10.6831 10.7136 10.8491 10.8635 10.8721 10.9014 12.0195 12.0559 12.2685 12.2760 14.1850 14.2072 14.2515 14.2553 14.4541 14.4576 16.0704 16.0786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4247 PWs) bands (ev): -44.1985 -44.1985 -20.8887 -20.8881 -20.2371 -20.2363 -20.2317 -20.2315 -8.3202 -8.3199 -8.3164 -8.3157 -7.2969 -7.2953 -7.2875 -7.2868 -7.2829 -7.2815 5.3394 5.3440 8.4518 8.4978 9.5803 9.5910 10.1341 10.1584 10.6739 10.7267 10.8536 10.8951 10.9656 11.0161 11.5891 11.6412 12.1268 12.1713 14.0540 14.0823 14.2374 14.2632 14.4944 14.5013 15.2304 15.2412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4248 PWs) bands (ev): -44.1984 -44.1984 -20.8889 -20.8883 -20.2371 -20.2363 -20.2321 -20.2320 -8.3218 -8.3208 -8.3172 -8.3159 -7.2989 -7.2978 -7.2921 -7.2911 -7.2786 -7.2772 5.4802 5.4847 8.5515 8.5870 9.7684 9.8099 10.4656 10.4856 10.6354 10.6988 10.7940 10.8490 10.9483 11.0279 11.3786 11.4103 12.0409 12.0878 13.6931 13.7375 14.2374 14.2412 14.4842 14.5142 14.6234 14.6386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4240 PWs) bands (ev): -44.1984 -44.1984 -20.8890 -20.8885 -20.2375 -20.2369 -20.2318 -20.2317 -8.3227 -8.3218 -8.3171 -8.3160 -7.2997 -7.2996 -7.2940 -7.2930 -7.2762 -7.2752 5.5754 5.5796 8.4399 8.4681 9.9290 9.9720 10.4627 10.5330 10.5900 10.6339 10.8271 10.8508 11.0087 11.0573 11.6151 11.6312 12.0039 12.0083 13.4166 13.4610 14.2161 14.2302 14.5147 14.5294 14.5495 14.5680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4249 PWs) bands (ev): -44.1984 -44.1984 -20.8890 -20.8883 -20.2373 -20.2364 -20.2322 -20.2320 -8.3203 -8.3194 -8.3168 -8.3159 -7.2966 -7.2954 -7.2897 -7.2895 -7.2807 -7.2790 5.5239 5.5301 8.4610 8.5254 9.4274 9.4611 10.2007 10.2501 10.6453 10.6997 10.8774 10.9607 10.9925 10.9983 11.5280 11.5744 12.0739 12.0864 13.8294 13.8770 14.3213 14.3235 14.4828 14.4945 15.1120 15.1142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4247 PWs) bands (ev): -44.1985 -44.1985 -20.8887 -20.8881 -20.2371 -20.2363 -20.2317 -20.2315 -8.3202 -8.3199 -8.3164 -8.3157 -7.2969 -7.2953 -7.2875 -7.2868 -7.2829 -7.2815 5.3394 5.3440 8.4518 8.4978 9.5803 9.5910 10.1341 10.1584 10.6739 10.7267 10.8536 10.8951 10.9656 11.0161 11.5891 11.6412 12.1268 12.1713 14.0540 14.0823 14.2374 14.2632 14.4944 14.5013 15.2304 15.2412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4245 PWs) bands (ev): -44.1985 -44.1985 -20.8886 -20.8879 -20.2369 -20.2359 -20.2317 -20.2315 -8.3200 -8.3199 -8.3164 -8.3157 -7.2962 -7.2942 -7.2863 -7.2856 -7.2854 -7.2833 5.2474 5.2518 8.6280 8.6971 9.4649 9.5186 9.9683 10.0171 10.6736 10.7274 10.9072 10.9778 10.9854 11.0882 11.4707 11.5738 12.1764 12.1993 14.1861 14.2073 14.2223 14.2248 14.6493 14.6766 14.9843 14.9843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4241 PWs) bands (ev): -44.1984 -44.1984 -20.8893 -20.8885 -20.2369 -20.2357 -20.2333 -20.2330 -8.3197 -8.3188 -8.3175 -8.3166 -7.2976 -7.2955 -7.2890 -7.2882 -7.2815 -7.2791 5.6471 5.6544 8.7250 8.8514 9.2081 9.2904 10.2827 10.3178 10.5857 10.6399 10.8806 10.9581 11.0039 11.0801 11.1540 11.1636 12.0399 12.0749 13.9243 13.9559 14.3121 14.3265 14.5105 14.5412 14.6246 14.6397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0123 ev ! total energy = -378.98661503 Ry Harris-Foulkes estimate = -378.98661503 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.02562014 Ry hartree contribution = 84.35904180 Ry xc contribution = -104.28478956 Ry ewald contribution = -250.03524713 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file TiNiSn.save init_run : 3.92s CPU 2.06s WALL ( 1 calls) electrons : 147.84s CPU 77.20s WALL ( 1 calls) Called by init_run: wfcinit : 3.25s CPU 1.69s WALL ( 1 calls) potinit : 0.05s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 126.96s CPU 66.25s WALL ( 11 calls) sum_band : 18.44s CPU 9.68s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.09s CPU 0.05s WALL ( 12 calls) newd : 2.16s CPU 1.12s WALL ( 12 calls) mix_rho : 0.07s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.18s WALL ( 1012 calls) cegterg : 123.22s CPU 64.36s WALL ( 484 calls) Called by sum_band: sum_band:bec : 3.39s CPU 1.71s WALL ( 484 calls) addusdens : 0.66s CPU 0.36s WALL ( 11 calls) Called by *egterg: h_psi : 82.52s CPU 43.66s WALL ( 2179 calls) s_psi : 2.84s CPU 1.49s WALL ( 2179 calls) g_psi : 0.14s CPU 0.06s WALL ( 1651 calls) cdiaghg : 31.02s CPU 15.72s WALL ( 2135 calls) cegterg:over : 3.41s CPU 1.72s WALL ( 1651 calls) cegterg:upda : 2.67s CPU 1.38s WALL ( 1651 calls) cegterg:last : 1.12s CPU 0.58s WALL ( 531 calls) cdiaghg:chol : 1.76s CPU 0.86s WALL ( 2135 calls) cdiaghg:inve : 0.79s CPU 0.40s WALL ( 2135 calls) cdiaghg:para : 1.64s CPU 0.85s WALL ( 4270 calls) Called by h_psi: h_psi:vloc : 74.14s CPU 39.30s WALL ( 2179 calls) h_psi:vnl : 8.28s CPU 4.29s WALL ( 2179 calls) add_vuspsi : 4.84s CPU 2.54s WALL ( 2179 calls) General routines calbec : 4.33s CPU 2.22s WALL ( 2663 calls) fft : 0.25s CPU 0.14s WALL ( 224 calls) fftw : 82.70s CPU 43.90s WALL ( 292432 calls) Parallel routines fft_scatter : 38.94s CPU 20.55s WALL ( 292656 calls) PWSCF : 2m35.42s CPU 1m27.14s WALL This run was terminated on: 4:26: 8 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=