Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:10 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 36 processors 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 49 13 1796 1348 203 Max 59 50 14 1802 1367 207 Sum 2107 1765 499 64767 48869 7391 bravais-lattice index = 14 lattice parameter (alat) = 9.7732 a.u. unit-cell volume = 660.0873 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.773245 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 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 Na 9.00 22.98980 Na( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [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 ) 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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 64767 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 48869 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 350, 32) NL pseudopotentials 0.17 Mb ( 175, 62) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1802) G-vector shells 0.00 Mb ( 471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 350, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 23.98720, renormalised to 24.00000 Starting wfc are 28 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.3 secs per-process dynamical memory: 27.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 1.8 total cpu time spent up to now is 7.5 secs total energy = -223.37644580 Ry Harris-Foulkes estimate = -223.42034138 Ry estimated scf accuracy < 0.07863950 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 2.3 total cpu time spent up to now is 10.0 secs total energy = -223.39576143 Ry Harris-Foulkes estimate = -223.40529576 Ry estimated scf accuracy < 0.01797913 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-05, avg # of iterations = 2.5 total cpu time spent up to now is 12.4 secs total energy = -223.39971821 Ry Harris-Foulkes estimate = -223.39955163 Ry estimated scf accuracy < 0.00048757 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 4.7 total cpu time spent up to now is 15.6 secs total energy = -223.39981670 Ry Harris-Foulkes estimate = -223.39981918 Ry estimated scf accuracy < 0.00001419 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-08, avg # of iterations = 2.8 total cpu time spent up to now is 18.1 secs total energy = -223.39982078 Ry Harris-Foulkes estimate = -223.39982002 Ry estimated scf accuracy < 0.00000073 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 21.0 secs total energy = -223.39982109 Ry Harris-Foulkes estimate = -223.39982111 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 2.5 total cpu time spent up to now is 23.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -49.4227 -49.4227 -49.4202 -49.4202 -21.4770 -21.4770 -21.4587 -21.4587 -21.2990 -21.2990 -21.2990 -21.2990 -21.2801 -21.2801 -21.2801 -21.2801 -7.4790 -7.4790 1.1389 1.1389 1.8952 1.8952 1.8952 1.8952 3.6971 3.6971 7.3546 7.3546 7.3546 7.3546 7.3606 7.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 6111 PWs) bands (ev): -49.4225 -49.4225 -49.4203 -49.4203 -21.4758 -21.4758 -21.4599 -21.4599 -21.2978 -21.2978 -21.2976 -21.2976 -21.2815 -21.2815 -21.2812 -21.2812 -7.4258 -7.4258 0.8098 0.8098 1.5133 1.5133 1.8396 1.8396 4.4302 4.4302 7.1534 7.1534 7.5169 7.5169 7.5214 7.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 6135 PWs) bands (ev): -49.4220 -49.4220 -49.4208 -49.4208 -21.4728 -21.4728 -21.4636 -21.4636 -21.2950 -21.2950 -21.2943 -21.2943 -21.2855 -21.2855 -21.2848 -21.2848 -7.3144 -7.3144 0.1112 0.1112 1.3081 1.3081 1.7370 1.7370 5.0484 5.0484 7.2954 7.2954 7.3032 7.3032 7.4040 7.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 6116 PWs) bands (ev): -49.4214 -49.4214 -49.4214 -49.4214 -21.4684 -21.4684 -21.4683 -21.4683 -21.2909 -21.2909 -21.2901 -21.2901 -21.2900 -21.2900 -21.2893 -21.2893 -7.2558 -7.2558 -0.1888 -0.1888 1.2500 1.2500 1.6895 1.6895 5.0951 5.0951 7.1023 7.1023 7.1160 7.1160 7.6625 7.6625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 6111 PWs) bands (ev): -49.4225 -49.4225 -49.4203 -49.4203 -21.4758 -21.4758 -21.4599 -21.4599 -21.2978 -21.2978 -21.2976 -21.2976 -21.2815 -21.2815 -21.2812 -21.2812 -7.4258 -7.4258 0.8098 0.8098 1.5133 1.5133 1.8396 1.8396 4.4302 4.4302 7.1534 7.1534 7.5169 7.5169 7.5214 7.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 6102 PWs) bands (ev): -49.4224 -49.4224 -49.4203 -49.4203 -21.4755 -21.4755 -21.4603 -21.4603 -21.2996 -21.2996 -21.2950 -21.2950 -21.2841 -21.2841 -21.2793 -21.2793 -7.4082 -7.4082 0.7802 0.7802 1.4284 1.4284 1.7125 1.7125 4.6875 4.6875 6.7789 6.7789 7.6962 7.6962 7.7998 7.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 6107 PWs) bands (ev): -49.4221 -49.4221 -49.4206 -49.4206 -21.4736 -21.4736 -21.4631 -21.4631 -21.2992 -21.2992 -21.2912 -21.2912 -21.2884 -21.2884 -21.2802 -21.2802 -7.3160 -7.3160 0.2959 0.2959 1.1871 1.1871 1.5602 1.5602 5.3510 5.3510 6.6876 6.6876 6.9991 6.9991 7.9329 7.9329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 6118 PWs) bands (ev): -49.4216 -49.4216 -49.4212 -49.4212 -21.4702 -21.4702 -21.4671 -21.4671 -21.2963 -21.2963 -21.2930 -21.2930 -21.2869 -21.2869 -21.2837 -21.2837 -7.2384 -7.2384 -0.0535 -0.0535 1.0163 1.0163 1.4692 1.4692 5.5935 5.5935 6.4797 6.4797 7.5927 7.5927 7.7339 7.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 6119 PWs) bands (ev): -49.4217 -49.4217 -49.4210 -49.4210 -21.4711 -21.4711 -21.4659 -21.4659 -21.2966 -21.2966 -21.2914 -21.2914 -21.2887 -21.2887 -21.2831 -21.2831 -7.2578 -7.2578 0.0364 0.0364 0.9872 0.9872 1.5437 1.5437 5.7091 5.7091 6.5432 6.5432 7.5161 7.5161 7.5928 7.5928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 6107 PWs) bands (ev): -49.4222 -49.4222 -49.4205 -49.4205 -21.4742 -21.4742 -21.4620 -21.4620 -21.2983 -21.2983 -21.2937 -21.2937 -21.2859 -21.2859 -21.2810 -21.2810 -7.3529 -7.3529 0.4478 0.4478 1.2249 1.2249 1.7024 1.7024 5.1958 5.1958 6.9930 6.9930 7.1764 7.1764 7.8743 7.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 6135 PWs) bands (ev): -49.4220 -49.4220 -49.4208 -49.4208 -21.4728 -21.4728 -21.4636 -21.4636 -21.2950 -21.2950 -21.2943 -21.2943 -21.2855 -21.2855 -21.2848 -21.2848 -7.3144 -7.3144 0.1112 0.1112 1.3081 1.3081 1.7370 1.7370 5.0484 5.0484 7.2954 7.2954 7.3032 7.3032 7.4040 7.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 6107 PWs) bands (ev): -49.4221 -49.4221 -49.4206 -49.4206 -21.4736 -21.4736 -21.4631 -21.4631 -21.2992 -21.2992 -21.2912 -21.2912 -21.2884 -21.2884 -21.2802 -21.2802 -7.3160 -7.3160 0.2959 0.2959 1.1871 1.1871 1.5602 1.5602 5.3510 5.3510 6.6876 6.6876 6.9991 6.9991 7.9329 7.9329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 6106 PWs) bands (ev): -49.4220 -49.4220 -49.4207 -49.4207 -21.4734 -21.4734 -21.4643 -21.4643 -21.3015 -21.3015 -21.2920 -21.2920 -21.2875 -21.2875 -21.2780 -21.2780 -7.2607 -7.2607 0.1656 0.1656 1.0464 1.0464 1.4004 1.4004 5.0880 5.0880 6.0309 6.0309 7.8106 7.8106 8.8764 8.8765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 6124 PWs) bands (ev): -49.4217 -49.4217 -49.4210 -49.4210 -21.4718 -21.4718 -21.4666 -21.4666 -21.3008 -21.3008 -21.2950 -21.2950 -21.2845 -21.2845 -21.2792 -21.2792 -7.2023 -7.2023 0.0342 0.0342 0.8283 0.8283 1.2545 1.2545 5.1190 5.1190 6.2323 6.2323 8.0455 8.0455 8.8607 8.8607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 6111 PWs) bands (ev): -49.4214 -49.4214 -49.4213 -49.4213 -21.4693 -21.4693 -21.4687 -21.4687 -21.2974 -21.2974 -21.2965 -21.2965 -21.2831 -21.2831 -21.2827 -21.2827 -7.2011 -7.2011 0.1449 0.1449 0.5533 0.5533 1.3260 1.3260 5.5674 5.5674 6.8084 6.8084 7.9098 7.9098 8.3174 8.3174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 6119 PWs) bands (ev): -49.4217 -49.4217 -49.4210 -49.4210 -21.4711 -21.4711 -21.4659 -21.4659 -21.2966 -21.2966 -21.2914 -21.2914 -21.2887 -21.2887 -21.2831 -21.2831 -7.2578 -7.2578 0.0364 0.0364 0.9872 0.9872 1.5437 1.5437 5.7091 5.7091 6.5432 6.5432 7.5161 7.5161 7.5928 7.5928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 6116 PWs) bands (ev): -49.4214 -49.4214 -49.4214 -49.4214 -21.4684 -21.4684 -21.4683 -21.4683 -21.2909 -21.2909 -21.2901 -21.2901 -21.2900 -21.2900 -21.2893 -21.2893 -7.2558 -7.2558 -0.1888 -0.1888 1.2500 1.2500 1.6895 1.6895 5.0951 5.0951 7.1023 7.1023 7.1160 7.1160 7.6625 7.6625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 6118 PWs) bands (ev): -49.4216 -49.4216 -49.4212 -49.4212 -21.4702 -21.4702 -21.4671 -21.4671 -21.2963 -21.2963 -21.2930 -21.2930 -21.2869 -21.2869 -21.2837 -21.2837 -7.2384 -7.2384 -0.0535 -0.0535 1.0163 1.0163 1.4692 1.4692 5.5935 5.5935 6.4797 6.4797 7.5927 7.5927 7.7339 7.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 6124 PWs) bands (ev): -49.4217 -49.4217 -49.4210 -49.4210 -21.4718 -21.4718 -21.4666 -21.4666 -21.3008 -21.3008 -21.2950 -21.2950 -21.2845 -21.2845 -21.2792 -21.2792 -7.2023 -7.2023 0.0342 0.0342 0.8283 0.8283 1.2545 1.2545 5.1190 5.1190 6.2323 6.2323 8.0455 8.0455 8.8607 8.8607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 6074 PWs) bands (ev): -49.4217 -49.4217 -49.4209 -49.4209 -21.4723 -21.4723 -21.4664 -21.4664 -21.3023 -21.3023 -21.2956 -21.2956 -21.2834 -21.2834 -21.2774 -21.2774 -7.1836 -7.1836 -0.0763 -0.0763 0.9096 0.9096 1.2637 1.2637 4.7020 4.7020 5.7464 5.7464 9.2304 9.2304 9.8834 9.8834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 6107 PWs) bands (ev): -49.4221 -49.4221 -49.4206 -49.4206 -21.4736 -21.4736 -21.4631 -21.4631 -21.2992 -21.2992 -21.2912 -21.2912 -21.2884 -21.2884 -21.2802 -21.2802 -7.3160 -7.3160 0.2959 0.2959 1.1871 1.1871 1.5602 1.5602 5.3510 5.3510 6.6876 6.6876 6.9991 6.9991 7.9329 7.9329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6107 PWs) bands (ev): -49.4222 -49.4222 -49.4205 -49.4205 -21.4742 -21.4742 -21.4620 -21.4620 -21.2983 -21.2983 -21.2937 -21.2937 -21.2859 -21.2859 -21.2810 -21.2810 -7.3529 -7.3529 0.4478 0.4478 1.2249 1.2249 1.7024 1.7024 5.1958 5.1958 6.9930 6.9930 7.1764 7.1764 7.8743 7.8760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 6107 PWs) bands (ev): -49.4218 -49.4218 -49.4210 -49.4210 -21.4718 -21.4718 -21.4657 -21.4657 -21.2992 -21.2992 -21.2929 -21.2929 -21.2869 -21.2869 -21.2804 -21.2804 -7.2402 -7.2402 0.1315 0.1315 0.8683 0.8683 1.3537 1.3537 5.7604 5.7604 6.6788 6.6788 6.7470 6.7470 8.4950 8.4950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 6098 PWs) bands (ev): -49.4213 -49.4213 -49.4213 -49.4213 -21.4692 -21.4692 -21.4687 -21.4687 -21.2973 -21.2973 -21.2965 -21.2965 -21.2830 -21.2830 -21.2828 -21.2828 -7.2011 -7.2011 0.0987 0.0987 0.6776 0.6776 1.2267 1.2267 5.9225 5.9225 6.4525 6.4525 7.5618 7.5618 8.1145 8.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 6118 PWs) bands (ev): -49.4216 -49.4216 -49.4212 -49.4212 -21.4702 -21.4702 -21.4671 -21.4671 -21.2963 -21.2963 -21.2930 -21.2930 -21.2869 -21.2869 -21.2837 -21.2837 -7.2384 -7.2384 -0.0535 -0.0535 1.0163 1.0163 1.4692 1.4692 5.5935 5.5935 6.4797 6.4797 7.5927 7.5927 7.7339 7.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 6119 PWs) bands (ev): -49.4217 -49.4217 -49.4210 -49.4210 -21.4711 -21.4711 -21.4659 -21.4659 -21.2966 -21.2966 -21.2914 -21.2914 -21.2887 -21.2887 -21.2831 -21.2831 -7.2578 -7.2578 0.0364 0.0364 0.9872 0.9872 1.5437 1.5437 5.7091 5.7091 6.5432 6.5432 7.5161 7.5161 7.5928 7.5928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 6107 PWs) bands (ev): -49.4218 -49.4218 -49.4210 -49.4210 -21.4718 -21.4718 -21.4657 -21.4657 -21.2992 -21.2992 -21.2929 -21.2929 -21.2869 -21.2869 -21.2804 -21.2804 -7.2402 -7.2402 0.1315 0.1315 0.8683 0.8683 1.3537 1.3537 5.7604 5.7604 6.6788 6.6788 6.7470 6.7470 8.4950 8.4950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 6124 PWs) bands (ev): -49.4217 -49.4217 -49.4210 -49.4210 -21.4718 -21.4718 -21.4666 -21.4666 -21.3008 -21.3008 -21.2950 -21.2950 -21.2845 -21.2845 -21.2792 -21.2792 -7.2023 -7.2023 0.0342 0.0342 0.8283 0.8283 1.2545 1.2545 5.1190 5.1190 6.2323 6.2323 8.0455 8.0455 8.8607 8.8607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 6106 PWs) bands (ev): -49.4216 -49.4216 -49.4212 -49.4212 -21.4708 -21.4708 -21.4678 -21.4678 -21.3000 -21.3000 -21.2965 -21.2965 -21.2830 -21.2830 -21.2800 -21.2800 -7.1827 -7.1827 0.0869 0.0869 0.7196 0.7196 1.0720 1.0720 5.3840 5.3840 6.5174 6.5174 7.9349 7.9349 8.2159 8.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 6098 PWs) bands (ev): -49.4213 -49.4213 -49.4213 -49.4213 -21.4692 -21.4692 -21.4687 -21.4687 -21.2973 -21.2973 -21.2965 -21.2965 -21.2830 -21.2830 -21.2828 -21.2828 -7.2011 -7.2011 0.0987 0.0987 0.6776 0.6776 1.2267 1.2267 5.9225 5.9225 6.4525 6.4525 7.5618 7.5618 8.1145 8.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 6111 PWs) bands (ev): -49.4214 -49.4214 -49.4213 -49.4213 -21.4693 -21.4693 -21.4687 -21.4687 -21.2974 -21.2974 -21.2965 -21.2965 -21.2831 -21.2831 -21.2827 -21.2827 -7.2011 -7.2011 0.1449 0.1449 0.5533 0.5533 1.3260 1.3260 5.5674 5.5674 6.8084 6.8084 7.9098 7.9098 8.3174 8.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 6098 PWs) bands (ev): -49.4213 -49.4213 -49.4213 -49.4213 -21.4692 -21.4692 -21.4687 -21.4687 -21.2973 -21.2973 -21.2965 -21.2965 -21.2830 -21.2830 -21.2828 -21.2828 -7.2011 -7.2011 0.0987 0.0987 0.6776 0.6776 1.2267 1.2267 5.9225 5.9225 6.4525 6.4525 7.5618 7.5618 8.1145 8.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4905 ev ! total energy = -223.39982112 Ry Harris-Foulkes estimate = -223.39982112 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -182.17932423 Ry hartree contribution = 96.03573470 Ry xc contribution = -46.27033271 Ry ewald contribution = -90.98589889 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Na2Te.save init_run : 0.89s CPU 0.96s WALL ( 1 calls) electrons : 20.70s CPU 22.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.72s CPU 0.74s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.19s CPU 17.49s WALL ( 8 calls) sum_band : 3.20s CPU 3.24s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.25s CPU 0.27s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 544 calls) cegterg : 16.54s CPU 16.77s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.29s WALL ( 256 calls) addusdens : 0.21s CPU 0.22s WALL ( 8 calls) Called by *egterg: h_psi : 12.98s CPU 13.15s WALL ( 1079 calls) s_psi : 0.20s CPU 0.23s WALL ( 1079 calls) g_psi : 0.04s CPU 0.03s WALL ( 791 calls) cdiaghg : 2.86s CPU 2.86s WALL ( 1015 calls) cegterg:over : 0.30s CPU 0.32s WALL ( 791 calls) cegterg:upda : 0.30s CPU 0.34s WALL ( 791 calls) cegterg:last : 0.10s CPU 0.13s WALL ( 256 calls) cdiaghg:chol : 0.19s CPU 0.17s WALL ( 1015 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1015 calls) cdiaghg:para : 0.16s CPU 0.19s WALL ( 2030 calls) Called by h_psi: h_psi:vloc : 12.33s CPU 12.50s WALL ( 1079 calls) h_psi:vnl : 0.62s CPU 0.61s WALL ( 1079 calls) add_vuspsi : 0.23s CPU 0.29s WALL ( 1079 calls) General routines calbec : 0.47s CPU 0.41s WALL ( 1335 calls) fft : 0.09s CPU 0.10s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 13.94s CPU 14.12s WALL ( 100312 calls) interpolate : 0.03s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 4.32s CPU 4.14s WALL ( 100618 calls) PWSCF : 23.94s CPU 27.35s WALL This run was terminated on: 20:54:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=