Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:44:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 8 2 2206 846 128 Max 15 9 3 2255 874 161 Sum 1069 583 163 161095 62113 10007 bravais-lattice index = 14 lattice parameter (alat) = 8.0502 a.u. unit-cell volume = 2534.8032 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 242.0000 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)= 8.050233 celldm(2)= 1.000000 celldm(3)= 5.610329 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 5.610329 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.178243 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0594142), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0594142), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0594142), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0594142), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0594142), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0594142), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0594142), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.0594142), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.0594142), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.0594142), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 161095 G-vectors FFT dimensions: ( 40, 40, 225) Smooth grid: 62113 G-vectors FFT dimensions: ( 30, 30, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 218, 80) NL pseudopotentials 0.68 Mb ( 109, 408) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2249) G-vector shells 0.01 Mb ( 1132) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 218, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 1.00 Mb ( 408, 2, 80) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 65.99519, renormalised to 66.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 48.8 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 3.5 total cpu time spent up to now is 16.3 secs total energy = -290.75406396 Ry Harris-Foulkes estimate = -290.86038203 Ry estimated scf accuracy < 0.16642788 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 5.6 total cpu time spent up to now is 25.3 secs total energy = -289.25043942 Ry Harris-Foulkes estimate = -291.91964420 Ry estimated scf accuracy < 59.07985541 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 6.2 total cpu time spent up to now is 34.6 secs total energy = -290.73429406 Ry Harris-Foulkes estimate = -290.91284767 Ry estimated scf accuracy < 1.52404954 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 4.3 total cpu time spent up to now is 41.7 secs total energy = -290.79584553 Ry Harris-Foulkes estimate = -290.88852748 Ry estimated scf accuracy < 0.50067137 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 3.3 total cpu time spent up to now is 47.5 secs total energy = -290.83896419 Ry Harris-Foulkes estimate = -290.84420505 Ry estimated scf accuracy < 0.02978320 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-05, avg # of iterations = 3.9 total cpu time spent up to now is 53.6 secs total energy = -290.84124869 Ry Harris-Foulkes estimate = -290.84363278 Ry estimated scf accuracy < 0.02427853 Ry iteration # 7 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-05, avg # of iterations = 1.1 total cpu time spent up to now is 57.9 secs total energy = -290.84212360 Ry Harris-Foulkes estimate = -290.84253827 Ry estimated scf accuracy < 0.00406497 Ry iteration # 8 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-06, avg # of iterations = 3.5 total cpu time spent up to now is 63.1 secs total energy = -290.84231341 Ry Harris-Foulkes estimate = -290.84238104 Ry estimated scf accuracy < 0.00128184 Ry iteration # 9 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 4.3 total cpu time spent up to now is 68.6 secs total energy = -290.84235871 Ry Harris-Foulkes estimate = -290.84237892 Ry estimated scf accuracy < 0.00022760 Ry iteration # 10 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-07, avg # of iterations = 3.4 total cpu time spent up to now is 74.0 secs total energy = -290.84238080 Ry Harris-Foulkes estimate = -290.84238670 Ry estimated scf accuracy < 0.00002182 Ry iteration # 11 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-08, avg # of iterations = 3.8 total cpu time spent up to now is 80.4 secs total energy = -290.84238544 Ry Harris-Foulkes estimate = -290.84238640 Ry estimated scf accuracy < 0.00000325 Ry iteration # 12 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 3.4 total cpu time spent up to now is 86.1 secs total energy = -290.84238606 Ry Harris-Foulkes estimate = -290.84238609 Ry estimated scf accuracy < 0.00000021 Ry iteration # 13 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-10, avg # of iterations = 3.2 total cpu time spent up to now is 92.0 secs total energy = -290.84238610 Ry Harris-Foulkes estimate = -290.84238611 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 3.6 total cpu time spent up to now is 99.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7779 PWs) bands (ev): -6.6962 -6.6962 -6.5616 -6.5616 -6.2956 -6.2956 -5.9777 -5.9777 -5.3170 -5.3170 -4.8930 -4.8930 -4.6244 -4.6244 -2.3235 -2.3235 -2.1446 -2.1446 -0.7179 -0.7179 -0.6855 -0.6855 0.4733 0.4733 3.3005 3.3005 3.9356 3.9356 4.0220 4.0220 4.3557 4.3557 4.3868 4.3868 4.6289 4.6289 4.6510 4.6510 4.7694 4.7694 4.7966 4.7966 4.8482 4.8482 4.9292 4.9292 4.9748 4.9748 5.0479 5.0479 5.4252 5.4252 5.4931 5.4931 5.5181 5.5181 5.6286 5.6286 5.6537 5.6537 5.9997 5.9997 6.4593 6.4593 6.4883 6.4883 6.7466 6.7466 6.9167 6.9167 7.2777 7.2777 7.3478 7.3478 7.4094 7.4094 7.6484 7.6484 7.6614 7.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7842 0.7842 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 0.0594 ( 7791 PWs) bands (ev): -6.6910 -6.6910 -6.5765 -6.5765 -6.2641 -6.2641 -6.0158 -6.0158 -5.2252 -5.2252 -5.0275 -5.0275 -4.5585 -4.5585 -2.4552 -2.4552 -1.9481 -1.9481 -1.0473 -1.0473 -0.3731 -0.3731 0.4113 0.4113 3.3936 3.3936 3.7269 3.7269 4.1647 4.1647 4.3334 4.3334 4.3726 4.3726 4.5105 4.5105 4.7693 4.7693 4.7971 4.7971 4.8279 4.8279 4.8479 4.8479 4.9308 4.9308 5.0184 5.0184 5.0453 5.0453 5.2956 5.2956 5.4592 5.4592 5.5118 5.5118 5.6037 5.6037 5.7824 5.7824 6.0105 6.0105 6.4033 6.4033 6.4623 6.4623 6.7994 6.7994 6.9822 6.9822 7.2020 7.2020 7.2853 7.2853 7.5048 7.5048 7.5219 7.5219 7.7684 7.7684 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 0.0702 0.0702 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 0.1925-0.0000 ( 7765 PWs) bands (ev): -6.4444 -6.4444 -6.3107 -6.3107 -6.0583 -6.0583 -5.7503 -5.7503 -5.1138 -5.1138 -4.7496 -4.7496 -4.4095 -4.4095 -2.2923 -2.2923 -2.1296 -2.1296 -1.0473 -1.0473 -0.9378 -0.9378 -0.0046 -0.0046 2.7014 2.7014 2.8816 2.8816 3.0488 3.0488 3.3060 3.3060 3.4741 3.4741 3.6057 3.6057 3.7076 3.7076 3.9725 3.9725 4.0662 4.0662 4.2331 4.2331 4.3866 4.3866 4.6712 4.6712 5.0141 5.0141 5.1076 5.1076 5.1822 5.1822 5.4503 5.4503 5.5214 5.5214 5.5933 5.5933 6.0139 6.0139 6.1653 6.1653 6.7400 6.7400 7.0111 7.0111 7.3452 7.3452 7.5047 7.5047 7.5908 7.5908 7.9215 7.9215 8.1716 8.1716 8.3245 8.3246 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 0.8554 0.8554 0.0000 0.0000 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 0.1925 0.0594 ( 7759 PWs) bands (ev): -6.4396 -6.4396 -6.3246 -6.3246 -6.0297 -6.0297 -5.7841 -5.7841 -5.0351 -5.0351 -4.8513 -4.8513 -4.3675 -4.3675 -2.3819 -2.3819 -2.0092 -2.0092 -1.1771 -1.1771 -0.8396 -0.8396 -0.0080 -0.0080 2.7104 2.7104 2.8568 2.8568 3.0644 3.0644 3.3249 3.3249 3.4568 3.4568 3.5793 3.5793 3.7231 3.7231 3.9563 3.9563 4.0971 4.0971 4.2317 4.2317 4.3762 4.3762 4.7224 4.7224 4.9267 4.9267 5.1398 5.1398 5.3118 5.3118 5.3524 5.3524 5.4679 5.4679 5.5410 5.5410 6.1568 6.1568 6.2366 6.2366 6.4953 6.4953 7.1930 7.1930 7.2585 7.2585 7.5267 7.5267 7.6998 7.6998 7.7873 7.7873 8.1356 8.1356 8.3593 8.3594 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 0.0000 0.0000 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 ( 7758 PWs) bands (ev): -5.7354 -5.7354 -5.6081 -5.6081 -5.4150 -5.4150 -5.1611 -5.1611 -4.6704 -4.6704 -4.4929 -4.4929 -3.8073 -3.8073 -2.5810 -2.5810 -2.4222 -2.4222 -1.9528 -1.9528 -1.8370 -1.8370 -0.9108 -0.9108 1.2595 1.2595 1.5291 1.5291 1.9694 1.9694 2.3681 2.3681 2.6400 2.6400 2.9582 2.9582 3.2373 3.2373 3.2730 3.2730 3.3648 3.3648 3.4533 3.4533 3.6557 3.6557 3.8611 3.8611 4.0682 4.0682 4.4335 4.4335 4.5228 4.5228 4.9456 4.9456 5.1322 5.1322 5.2085 5.2085 5.5343 5.5343 5.7378 5.7378 6.3256 6.3256 7.1552 7.1552 7.4484 7.4484 7.5657 7.5657 7.7343 7.7343 8.0484 8.0484 8.4350 8.4350 8.6077 8.6077 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 0.0000 0.0000 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 0.0594 ( 7748 PWs) bands (ev): -5.7330 -5.7330 -5.6160 -5.6160 -5.4013 -5.4013 -5.1737 -5.1737 -4.6577 -4.6577 -4.5009 -4.5009 -3.8087 -3.8087 -2.5629 -2.5629 -2.4395 -2.4395 -1.9701 -1.9701 -1.8185 -1.8185 -0.9119 -0.9119 1.2998 1.2998 1.4335 1.4335 2.1529 2.1529 2.3174 2.3174 2.5124 2.5124 2.9107 2.9107 3.2164 3.2164 3.2857 3.2857 3.3950 3.3950 3.5915 3.5915 3.7232 3.7232 3.8523 3.8523 4.0456 4.0456 4.2573 4.2573 4.5257 4.5257 4.9678 4.9678 5.1749 5.1749 5.3007 5.3007 5.4584 5.4584 5.6633 5.6633 6.5662 6.5662 6.9076 6.9076 7.3978 7.3978 7.5798 7.5798 7.7677 7.7677 8.1991 8.1991 8.3728 8.3728 8.6813 8.6814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7752 PWs) bands (ev): -4.9692 -4.9692 -4.8160 -4.8160 -4.7946 -4.7946 -4.7374 -4.7374 -4.7002 -4.7002 -4.6995 -4.6995 -3.2933 -3.2933 -3.0315 -3.0315 -3.0080 -3.0080 -2.4301 -2.4301 -2.4057 -2.4057 -1.6483 -1.6483 0.8005 0.8005 1.0609 1.0609 1.7058 1.7058 2.1954 2.1954 2.4972 2.4972 2.5205 2.5205 2.9278 2.9278 2.9564 2.9564 2.9932 2.9932 3.1581 3.1581 3.4430 3.4430 3.5387 3.5387 3.9593 3.9593 4.0809 4.0809 4.3555 4.3555 4.5931 4.5931 4.7349 4.7349 5.1976 5.1976 5.2266 5.2266 5.7222 5.7222 5.9122 5.9122 7.3190 7.3190 7.3190 7.3190 7.7280 7.7280 7.7513 7.7513 7.8359 7.8359 7.8465 7.8465 8.2433 8.2433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0594 ( 7760 PWs) bands (ev): -4.9692 -4.9692 -4.8126 -4.8126 -4.7989 -4.7989 -4.7362 -4.7362 -4.7003 -4.7003 -4.6995 -4.6995 -3.2878 -3.2878 -3.0867 -3.0867 -2.9469 -2.9469 -2.4920 -2.4920 -2.3537 -2.3537 -1.6498 -1.6498 0.8332 0.8332 0.9934 0.9934 1.8535 1.8535 2.1895 2.1895 2.2757 2.2757 2.4640 2.4640 2.9444 2.9444 3.0325 3.0325 3.0641 3.0641 3.3290 3.3290 3.3881 3.3881 3.5898 3.5898 3.7872 3.7872 4.1570 4.1570 4.2635 4.2635 4.4293 4.4293 4.8777 4.8777 5.1877 5.1877 5.3077 5.3077 5.5840 5.5840 6.2599 6.2599 6.9439 6.9439 7.1773 7.1773 7.4660 7.4660 7.6766 7.6766 8.1511 8.1511 8.2433 8.2433 8.5283 8.5283 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 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 7727 PWs) bands (ev): -5.9611 -5.9611 -5.8306 -5.8306 -5.6136 -5.6136 -5.3337 -5.3337 -4.7807 -4.7807 -4.5315 -4.5315 -3.9931 -3.9931 -2.3669 -2.3669 -2.2759 -2.2759 -1.6710 -1.6710 -1.6334 -1.6334 -0.6634 -0.6634 1.8870 1.8870 2.0632 2.0632 2.2088 2.2088 2.2372 2.2372 2.6999 2.6999 2.7508 2.7508 3.0406 3.0406 3.1561 3.1561 3.3363 3.3363 3.6800 3.6800 3.8359 3.8359 3.9196 3.9196 4.1407 4.1407 4.6514 4.6514 4.7713 4.7713 5.1523 5.1523 5.4606 5.4606 5.5456 5.5456 5.8554 5.8554 5.9423 5.9423 6.2251 6.2251 7.3990 7.3990 7.6102 7.6102 7.6495 7.6495 7.7210 7.7210 8.2026 8.2026 8.2486 8.2486 8.8028 8.8028 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 0.0000 0.0000 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 = 0.1667 0.2887 0.0594 ( 7729 PWs) bands (ev): -5.9572 -5.9572 -5.8431 -5.8431 -5.5891 -5.5891 -5.3607 -5.3607 -4.7261 -4.7261 -4.5853 -4.5853 -3.9804 -3.9804 -2.4131 -2.4131 -2.2193 -2.2193 -1.7191 -1.7191 -1.5978 -1.5978 -0.6635 -0.6635 1.8719 1.8719 2.1070 2.1070 2.1777 2.1777 2.2617 2.2617 2.6055 2.6055 2.8673 2.8673 2.9440 2.9440 3.1569 3.1569 3.4202 3.4202 3.6126 3.6126 3.8868 3.8868 3.9828 3.9828 4.1785 4.1785 4.3764 4.3764 4.9205 4.9205 5.1935 5.1935 5.3725 5.3725 5.6201 5.6201 5.7601 5.7601 6.0202 6.0202 6.2785 6.2785 7.2823 7.2823 7.4763 7.4763 7.7142 7.7142 7.8623 7.8623 8.1183 8.1183 8.3980 8.3980 8.6115 8.6115 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 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 7745 PWs) bands (ev): -5.1287 -5.1287 -5.0115 -5.0115 -4.9114 -4.9114 -4.7498 -4.7498 -4.4895 -4.4895 -4.4297 -4.4297 -3.2654 -3.2654 -2.8868 -2.8868 -2.8391 -2.8391 -2.5384 -2.5384 -2.4964 -2.4964 -1.5950 -1.5950 1.1199 1.1199 1.2435 1.2435 1.8790 1.8790 2.0488 2.0488 2.1299 2.1299 2.2851 2.2851 2.3689 2.3689 2.4577 2.4577 2.6218 2.6218 3.3156 3.3156 3.3791 3.3791 3.4595 3.4595 3.6585 3.6585 3.9032 3.9032 4.3270 4.3270 4.7107 4.7107 5.0515 5.0515 5.2858 5.2858 5.4511 5.4511 5.8220 5.8220 6.0265 6.0265 7.2531 7.2531 7.4371 7.4371 7.7689 7.7689 7.8934 7.8934 8.2275 8.2275 8.6638 8.6638 8.9450 8.9450 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 0.0000 0.0000 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 = 0.1667 0.4811 0.0594 ( 7751 PWs) bands (ev): -5.1280 -5.1280 -5.0148 -5.0148 -4.9073 -4.9073 -4.7513 -4.7513 -4.4911 -4.4911 -4.4280 -4.4280 -3.2650 -3.2650 -2.8902 -2.8902 -2.8368 -2.8368 -2.5325 -2.5325 -2.5016 -2.5016 -1.5950 -1.5950 1.0760 1.0760 1.3367 1.3367 1.8517 1.8517 1.9167 1.9167 2.0634 2.0634 2.3023 2.3023 2.4418 2.4418 2.6399 2.6399 2.7524 2.7524 3.0735 3.0735 3.2265 3.2265 3.4464 3.4464 3.7415 3.7415 3.9041 3.9041 4.6361 4.6361 4.7539 4.7539 4.8260 4.8260 5.2427 5.2427 5.4370 5.4370 5.8094 5.8094 6.0103 6.0103 7.3070 7.3070 7.5182 7.5182 7.7910 7.7910 8.0290 8.0290 8.2118 8.2118 8.3434 8.3435 8.8634 8.8634 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 0.0000 0.0000 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 ( 7779 PWs) bands (ev): -4.5810 -4.5810 -4.5688 -4.5688 -4.5264 -4.5264 -4.5118 -4.5118 -4.4118 -4.4118 -4.4102 -4.4102 -3.0924 -3.0924 -3.0596 -3.0596 -3.0480 -3.0480 -3.0461 -3.0461 -2.4563 -2.4563 -2.4323 -2.4323 1.2928 1.2928 1.3054 1.3054 1.5579 1.5579 1.8141 1.8141 1.8307 1.8307 1.8449 1.8449 2.0973 2.0973 2.1106 2.1106 2.2041 2.2041 3.0254 3.0254 3.1225 3.1225 3.2595 3.2595 3.6002 3.6002 3.6506 3.6506 3.8201 3.8201 5.0687 5.0687 5.1059 5.1059 5.2633 5.2633 5.3918 5.3918 5.4603 5.4603 5.4733 5.4733 7.6882 7.6882 7.7920 7.7920 7.8151 7.8151 8.1774 8.1774 8.2273 8.2273 8.2308 8.2308 9.7704 9.7704 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 0.0000 0.0000 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 0.0594 ( 7758 PWs) bands (ev): -4.5810 -4.5810 -4.5688 -4.5688 -4.5264 -4.5264 -4.5118 -4.5118 -4.4118 -4.4118 -4.4102 -4.4102 -3.0924 -3.0924 -3.0596 -3.0596 -3.0479 -3.0479 -3.0461 -3.0461 -2.4563 -2.4563 -2.4323 -2.4323 1.3011 1.3011 1.3144 1.3144 1.6019 1.6019 1.7343 1.7343 1.7548 1.7548 1.7651 1.7651 2.2076 2.2076 2.2136 2.2136 2.3490 2.3490 2.8691 2.8691 2.9356 2.9356 3.0678 3.0678 3.8163 3.8163 3.9192 3.9192 4.0220 4.0220 4.7388 4.7388 4.7673 4.7673 4.8876 4.8876 5.7322 5.7322 5.7359 5.7359 5.7779 5.7779 7.3964 7.3964 7.4838 7.4838 7.5008 7.5008 8.5667 8.5667 8.6477 8.6477 8.6516 8.6516 9.3870 9.3871 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 0.0000 0.0000 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 0.1925-0.0594 ( 7759 PWs) bands (ev): -6.4394 -6.4394 -6.3252 -6.3252 -6.0282 -6.0282 -5.7860 -5.7860 -5.0261 -5.0261 -4.8624 -4.8624 -4.3638 -4.3638 -2.3983 -2.3983 -1.9759 -1.9759 -1.2321 -1.2321 -0.7933 -0.7933 -0.0172 -0.0172 2.7032 2.7032 2.8968 2.8968 3.0065 3.0065 3.3052 3.3052 3.5086 3.5086 3.5825 3.5825 3.7648 3.7648 3.9634 3.9634 4.0745 4.0745 4.2138 4.2138 4.3793 4.3793 4.6145 4.6145 4.9751 4.9751 5.0540 5.0540 5.2519 5.2519 5.5232 5.5232 5.5919 5.5919 5.6888 5.6888 5.9254 5.9254 6.0404 6.0404 6.7010 6.7010 7.0434 7.0434 7.4114 7.4114 7.4572 7.4572 7.7634 7.7634 7.8754 7.8754 8.0666 8.0666 8.2710 8.2710 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 0.9905 0.9905 0.0000 0.0000 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 0.3849-0.0594 ( 7748 PWs) bands (ev): -5.7315 -5.7315 -5.6211 -5.6211 -5.3899 -5.3899 -5.1871 -5.1871 -4.6230 -4.6230 -4.5336 -4.5336 -3.8038 -3.8038 -2.5543 -2.5543 -2.4600 -2.4600 -1.9253 -1.9253 -1.8528 -1.8528 -0.9119 -0.9119 1.2687 1.2687 1.5110 1.5110 1.9545 1.9545 2.4209 2.4209 2.7494 2.7494 2.8230 2.8230 3.1476 3.1476 3.2340 3.2340 3.4305 3.4305 3.4816 3.4816 3.7189 3.7189 3.7709 3.7709 4.1201 4.1201 4.4483 4.4483 4.6207 4.6207 4.9191 4.9191 5.0577 5.0577 5.2222 5.2222 5.4111 5.4111 5.8641 5.8641 6.2448 6.2448 7.1839 7.1839 7.5031 7.5031 7.6820 7.6820 7.9024 7.9024 7.9802 7.9802 8.1271 8.1271 8.4572 8.4572 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 0.0000 0.0000 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 =-0.1667 0.4811-0.0594 ( 7751 PWs) bands (ev): -5.1269 -5.1269 -5.0203 -5.0203 -4.8970 -4.8970 -4.7601 -4.7601 -4.4812 -4.4812 -4.4349 -4.4349 -3.2651 -3.2651 -2.8997 -2.8997 -2.8230 -2.8230 -2.5495 -2.5495 -2.4887 -2.4887 -1.5950 -1.5950 1.0866 1.0866 1.3044 1.3044 1.8808 1.8808 1.9792 1.9792 2.0583 2.0583 2.2765 2.2765 2.4005 2.4005 2.5626 2.5626 2.7542 2.7542 3.1586 3.1586 3.2369 3.2369 3.4359 3.4359 3.7233 3.7233 4.1292 4.1292 4.3823 4.3823 4.4762 4.4762 5.1326 5.1326 5.1814 5.1814 5.6384 5.6384 5.7435 5.7435 6.0013 6.0013 7.2536 7.2536 7.3897 7.3897 7.8207 7.8207 7.9054 7.9054 8.3241 8.3241 8.5026 8.5026 9.0094 9.0095 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 0.0000 0.0000 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 6.7642 ev ! total energy = -290.84238611 Ry Harris-Foulkes estimate = -290.84238611 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 44.46997264 Ry hartree contribution = 9.75453509 Ry xc contribution = -172.86011144 Ry ewald contribution = -172.20671140 Ry smearing contrib. (-TS) = -0.00007099 Ry convergence has been achieved in 14 iterations Writing output data file SbTe.save init_run : 2.06s CPU 2.19s WALL ( 1 calls) electrons : 92.79s CPU 93.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 1.75s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 77.64s CPU 78.58s WALL ( 15 calls) sum_band : 12.77s CPU 12.92s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.08s WALL ( 15 calls) newd : 2.32s CPU 2.35s WALL ( 15 calls) mix_rho : 0.06s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 527 calls) cegterg : 74.88s CPU 75.67s WALL ( 255 calls) Called by sum_band: sum_band:bec : 3.48s CPU 3.47s WALL ( 255 calls) addusdens : 0.95s CPU 0.96s WALL ( 15 calls) Called by *egterg: h_psi : 46.83s CPU 47.56s WALL ( 1222 calls) s_psi : 5.29s CPU 5.33s WALL ( 1222 calls) g_psi : 0.02s CPU 0.04s WALL ( 950 calls) cdiaghg : 17.98s CPU 18.02s WALL ( 1188 calls) cegterg:over : 2.36s CPU 2.38s WALL ( 950 calls) cegterg:upda : 1.51s CPU 1.52s WALL ( 950 calls) cegterg:last : 0.67s CPU 0.62s WALL ( 268 calls) cdiaghg:chol : 0.72s CPU 0.81s WALL ( 1188 calls) cdiaghg:inve : 0.62s CPU 0.54s WALL ( 1188 calls) cdiaghg:para : 1.02s CPU 1.07s WALL ( 2376 calls) Called by h_psi: h_psi:vloc : 36.84s CPU 37.57s WALL ( 1222 calls) h_psi:vnl : 9.92s CPU 9.94s WALL ( 1222 calls) add_vuspsi : 5.24s CPU 5.35s WALL ( 1222 calls) General routines calbec : 6.30s CPU 6.21s WALL ( 1477 calls) fft : 0.21s CPU 0.21s WALL ( 459 calls) ffts : 0.02s CPU 0.03s WALL ( 120 calls) fftw : 41.55s CPU 42.36s WALL ( 268948 calls) interpolate : 0.09s CPU 0.09s WALL ( 120 calls) Parallel routines fft_scatter : 28.66s CPU 29.09s WALL ( 269527 calls) PWSCF : 1m39.25s CPU 1m42.75s WALL This run was terminated on: 9:45:56 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=