Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:14:10 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 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 75 22 6 5525 872 126 Max 76 23 7 5530 895 133 Sum 5425 1597 439 397911 63563 9253 bravais-lattice index = 14 lattice parameter (alat) = 11.0948 a.u. unit-cell volume = 1458.8263 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 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)= 11.094808 celldm(2)= 1.000000 celldm(3)= 1.233427 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 1.233427 ) 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 0.810749 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ta 13.00 180.94790 Ta( 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2702497), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2702497), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2702497), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2702497), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2702497), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 397911 G-vectors FFT dimensions: ( 90, 90, 120) Smooth grid: 63563 G-vectors FFT dimensions: ( 50, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 226, 146) NL pseudopotentials 0.57 Mb ( 113, 333) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5527) G-vector shells 0.02 Mb ( 2642) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.01 Mb ( 226, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 1.48 Mb ( 333, 2, 146) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 121.94335, renormalised to 122.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 83.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 14.8 secs total energy = -860.04332396 Ry Harris-Foulkes estimate = -864.33266376 Ry estimated scf accuracy < 5.54055336 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 4.2 total cpu time spent up to now is 23.8 secs total energy = -858.95039068 Ry Harris-Foulkes estimate = -867.22750008 Ry estimated scf accuracy < 22.80268257 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 4.0 total cpu time spent up to now is 31.6 secs total energy = -863.28943595 Ry Harris-Foulkes estimate = -863.65370194 Ry estimated scf accuracy < 1.10265618 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-04, avg # of iterations = 2.9 total cpu time spent up to now is 37.1 secs total energy = -863.35851630 Ry Harris-Foulkes estimate = -863.40515382 Ry estimated scf accuracy < 0.19678864 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 5.9 total cpu time spent up to now is 45.7 secs total energy = -863.38425776 Ry Harris-Foulkes estimate = -863.39913213 Ry estimated scf accuracy < 0.04422936 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-05, avg # of iterations = 3.6 total cpu time spent up to now is 51.6 secs total energy = -863.38776764 Ry Harris-Foulkes estimate = -863.39173087 Ry estimated scf accuracy < 0.00976810 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-06, avg # of iterations = 4.8 total cpu time spent up to now is 59.9 secs total energy = -863.39020132 Ry Harris-Foulkes estimate = -863.39114125 Ry estimated scf accuracy < 0.00288287 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 2.4 total cpu time spent up to now is 65.0 secs total energy = -863.39018527 Ry Harris-Foulkes estimate = -863.39041568 Ry estimated scf accuracy < 0.00060221 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-07, avg # of iterations = 4.0 total cpu time spent up to now is 72.2 secs total energy = -863.39038436 Ry Harris-Foulkes estimate = -863.39044825 Ry estimated scf accuracy < 0.00016460 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 77.2 secs total energy = -863.39039031 Ry Harris-Foulkes estimate = -863.39039930 Ry estimated scf accuracy < 0.00002330 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 4.0 total cpu time spent up to now is 84.9 secs total energy = -863.39040983 Ry Harris-Foulkes estimate = -863.39041690 Ry estimated scf accuracy < 0.00002232 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 1.0 total cpu time spent up to now is 89.5 secs total energy = -863.39040961 Ry Harris-Foulkes estimate = -863.39041105 Ry estimated scf accuracy < 0.00000555 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-09, avg # of iterations = 4.0 total cpu time spent up to now is 97.0 secs total energy = -863.39041193 Ry Harris-Foulkes estimate = -863.39041210 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 4.6 total cpu time spent up to now is 104.5 secs total energy = -863.39041202 Ry Harris-Foulkes estimate = -863.39041206 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-11, avg # of iterations = 4.0 total cpu time spent up to now is 111.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7901 PWs) bands (ev): -57.0811 -57.0811 -57.0808 -57.0808 -29.9926 -29.9926 -29.9851 -29.9851 -21.4076 -21.4076 -21.4029 -21.4029 -21.3713 -21.3713 -21.3685 -21.3685 -15.4300 -15.4300 -15.3485 -15.3485 -14.7352 -14.7352 -7.0092 -7.0092 -6.5193 -6.5193 -6.3852 -6.3852 -6.3847 -6.3847 -6.1707 -6.1707 -6.1201 -6.1201 -6.0513 -6.0513 -5.8291 -5.8291 -5.7135 -5.7135 -2.1449 -2.1449 -2.0473 -2.0473 -1.4767 -1.4767 -0.3388 -0.3388 -0.1753 -0.1753 -0.1666 -0.1666 -0.0462 -0.0462 0.3626 0.3626 0.5152 0.5152 3.6018 3.6018 3.6508 3.6508 4.2396 4.2396 4.2952 4.2952 4.4438 4.4438 5.4844 5.4844 5.6165 5.6165 5.8418 5.8418 5.8564 5.8564 6.4911 6.4911 6.8748 6.8748 7.0222 7.0222 7.2785 7.2785 7.4388 7.4388 7.6973 7.6973 7.7605 7.7605 7.9365 7.9365 7.9524 7.9524 8.8397 8.8397 8.8656 8.8656 8.8958 8.8958 8.9042 8.9042 8.9399 8.9399 9.1100 9.1100 9.1690 9.1690 9.3901 9.3901 9.4507 9.4507 9.4855 9.4855 9.5102 9.5102 9.6236 9.6236 9.6953 9.6953 9.8001 9.8001 13.2986 13.2986 13.6501 13.6501 13.8611 13.8611 14.7201 14.7201 14.7278 14.7278 15.1148 15.1148 15.1246 15.1246 15.2429 15.2429 15.4574 15.4574 16.7031 16.7031 16.8077 16.8078 16.9867 16.9867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2702 ( 7884 PWs) bands (ev): -57.0812 -57.0812 -57.0807 -57.0807 -29.9925 -29.9925 -29.9851 -29.9851 -21.4071 -21.4071 -21.4027 -21.4027 -21.3719 -21.3719 -21.3686 -21.3686 -15.4220 -15.4220 -15.3537 -15.3537 -14.7356 -14.7356 -7.0171 -7.0171 -6.6342 -6.6342 -6.3933 -6.3933 -6.3890 -6.3890 -6.1812 -6.1812 -6.0604 -6.0604 -6.0452 -6.0452 -5.7343 -5.7343 -5.6968 -5.6968 -2.2661 -2.2661 -1.9725 -1.9725 -1.4427 -1.4427 -0.4539 -0.4539 -0.4304 -0.4304 -0.0695 -0.0695 0.0911 0.0911 0.3900 0.3900 0.6007 0.6007 3.5806 3.5806 3.6119 3.6119 4.2667 4.2667 4.2725 4.2725 4.4683 4.4683 4.9352 4.9352 6.1159 6.1159 6.2589 6.2589 6.3455 6.3455 6.8495 6.8495 6.9874 6.9874 7.0894 7.0894 7.1441 7.1441 7.3725 7.3725 7.3746 7.3746 7.5210 7.5210 7.5582 7.5582 7.7224 7.7224 8.6649 8.6649 8.7463 8.7463 8.8056 8.8056 8.8121 8.8121 8.9056 8.9056 8.9118 8.9118 9.0069 9.0069 9.0633 9.0633 9.2823 9.2823 9.7713 9.7713 9.8332 9.8332 9.8616 9.8616 9.9010 9.9010 9.9677 9.9677 13.4935 13.4935 13.7084 13.7084 13.9398 13.9398 14.9892 14.9892 15.0400 15.0400 15.2282 15.2282 15.3577 15.3577 15.4450 15.4450 15.9392 15.9392 15.9915 15.9915 16.0041 16.0041 16.1979 16.1979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7911 PWs) bands (ev): -57.0811 -57.0811 -57.0808 -57.0808 -29.9916 -29.9916 -29.9861 -29.9861 -21.4066 -21.4066 -21.4008 -21.4008 -21.3746 -21.3746 -21.3691 -21.3691 -15.4149 -15.4149 -15.3552 -15.3552 -14.7324 -14.7324 -6.9904 -6.9904 -6.6544 -6.6544 -6.4046 -6.4046 -6.3780 -6.3780 -6.2492 -6.2492 -6.1053 -6.1053 -6.0207 -6.0207 -5.8137 -5.8137 -5.7687 -5.7687 -2.0582 -2.0582 -1.9856 -1.9856 -1.4006 -1.4006 -0.2043 -0.2043 -0.1301 -0.1301 -0.0272 -0.0272 0.0284 0.0284 0.4705 0.4705 0.5815 0.5815 3.5520 3.5520 3.5938 3.5938 4.1946 4.1946 4.2267 4.2267 4.4197 4.4197 5.0717 5.0717 5.9184 5.9184 6.0649 6.0649 6.4436 6.4436 6.5250 6.5250 6.7009 6.7009 6.9401 6.9401 7.0961 7.0961 7.2695 7.2695 7.4355 7.4355 7.5204 7.5204 7.5933 7.5933 7.6986 7.6986 8.5564 8.5564 8.6697 8.6697 8.7824 8.7824 8.8123 8.8123 8.9302 8.9302 8.9897 8.9897 9.0172 9.0172 9.0922 9.0922 9.1475 9.1475 9.4150 9.4150 9.5650 9.5650 9.6888 9.6888 9.8090 9.8090 9.9125 9.9125 13.6359 13.6359 13.9302 13.9302 14.2193 14.2193 14.9882 14.9882 15.0817 15.0817 15.2819 15.2819 15.3759 15.3759 15.5166 15.5166 15.7880 15.7880 16.5241 16.5241 16.8810 16.8810 17.0952 17.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2702 ( 7970 PWs) bands (ev): -57.0812 -57.0812 -57.0808 -57.0808 -29.9916 -29.9916 -29.9861 -29.9861 -21.4067 -21.4067 -21.4008 -21.4008 -21.3750 -21.3750 -21.3691 -21.3691 -15.4093 -15.4093 -15.3580 -15.3580 -14.7326 -14.7326 -7.0378 -7.0378 -6.7617 -6.7617 -6.3745 -6.3745 -6.2920 -6.2920 -6.2057 -6.2057 -6.1134 -6.1134 -6.0241 -6.0241 -5.8256 -5.8256 -5.7266 -5.7266 -2.1481 -2.1481 -1.9333 -1.9333 -1.3821 -1.3821 -0.3425 -0.3425 -0.2091 -0.2091 0.0117 0.0117 0.0956 0.0956 0.4941 0.4941 0.6144 0.6144 3.6133 3.6133 3.6319 3.6319 4.2461 4.2461 4.2857 4.2857 4.4552 4.4552 5.2830 5.2830 5.6393 5.6393 5.8764 5.8764 5.9827 5.9827 6.5539 6.5539 6.8334 6.8334 7.0587 7.0587 7.3139 7.3139 7.4226 7.4226 7.4466 7.4466 7.6009 7.6009 7.7849 7.7849 8.0494 8.0494 8.3708 8.3708 8.4480 8.4480 8.4742 8.4742 8.7857 8.7857 8.9056 8.9056 8.9486 8.9486 9.0187 9.0187 9.2624 9.2624 9.2868 9.2868 9.4031 9.4031 9.4968 9.4968 9.6433 9.6433 9.6645 9.6645 9.7673 9.7673 13.6179 13.6179 14.1506 14.1506 14.4497 14.4497 14.8817 14.8817 15.0058 15.0058 15.2763 15.2763 15.7001 15.7001 15.7507 15.7507 15.8236 15.8236 16.5072 16.5072 16.5480 16.5480 16.6484 16.6484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7968 PWs) bands (ev): -57.0811 -57.0811 -57.0809 -57.0809 -29.9901 -29.9901 -29.9877 -29.9877 -21.4069 -21.4069 -21.3958 -21.3958 -21.3808 -21.3808 -21.3688 -21.3688 -15.3935 -15.3935 -15.3684 -15.3684 -14.7295 -14.7295 -6.9750 -6.9750 -6.7129 -6.7129 -6.5269 -6.5269 -6.3720 -6.3720 -6.2590 -6.2590 -6.1193 -6.1193 -5.9676 -5.9676 -5.8254 -5.8254 -5.8246 -5.8246 -1.9620 -1.9620 -1.9419 -1.9419 -1.3251 -1.3251 -0.1126 -0.1126 -0.0575 -0.0575 0.1111 0.1111 0.1329 0.1329 0.5465 0.5465 0.7072 0.7072 3.5494 3.5494 3.5772 3.5772 4.1480 4.1480 4.2032 4.2032 4.4033 4.4033 5.0756 5.0756 5.6414 5.6414 6.0943 6.0943 6.4008 6.4008 6.4969 6.4969 6.7468 6.7468 6.9225 6.9225 6.9713 6.9713 7.0040 7.0040 7.1557 7.1557 7.2836 7.2836 7.5293 7.5293 8.3163 8.3163 8.3234 8.3234 8.3617 8.3617 8.5918 8.5918 8.6941 8.6941 8.8462 8.8462 8.9228 8.9228 8.9247 8.9247 8.9281 8.9281 9.2575 9.2575 9.2832 9.2832 9.3269 9.3269 9.6531 9.6531 9.7853 9.7853 9.9128 9.9128 13.8971 13.8971 14.3938 14.3938 14.6484 14.6484 14.7358 14.7358 14.8810 14.8810 15.2474 15.2474 15.7631 15.7631 16.3487 16.3487 16.6820 16.6820 16.7880 16.7880 16.8965 16.8965 17.0892 17.0892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2702 ( 7930 PWs) bands (ev): -57.0811 -57.0811 -57.0809 -57.0809 -29.9901 -29.9901 -29.9876 -29.9876 -21.4070 -21.4070 -21.3961 -21.3961 -21.3805 -21.3805 -21.3687 -21.3687 -15.3910 -15.3910 -15.3682 -15.3682 -14.7294 -14.7294 -7.0653 -7.0653 -6.7330 -6.7330 -6.4537 -6.4537 -6.3643 -6.3643 -6.2820 -6.2820 -6.1339 -6.1339 -5.9603 -5.9603 -5.7988 -5.7988 -5.7668 -5.7668 -2.0055 -2.0055 -1.9235 -1.9235 -1.3278 -1.3278 -0.1809 -0.1809 -0.0156 -0.0156 0.0910 0.0910 0.1101 0.1101 0.5443 0.5443 0.6906 0.6906 3.5699 3.5699 3.6070 3.6070 4.1796 4.1796 4.2661 4.2661 4.4420 4.4420 5.1846 5.1846 5.7597 5.7597 5.9481 5.9481 6.1030 6.1030 6.4380 6.4380 6.9505 6.9505 7.0267 7.0267 7.0429 7.0429 7.2385 7.2385 7.2815 7.2815 7.4338 7.4338 7.5406 7.5406 7.6628 7.6628 8.1886 8.1886 8.2584 8.2584 8.6111 8.6111 8.6662 8.6662 8.8742 8.8742 8.9442 8.9442 9.1111 9.1111 9.1451 9.1451 9.2308 9.2308 9.2703 9.2703 9.3500 9.3500 9.5115 9.5115 9.7361 9.7361 9.7538 9.7538 13.7622 13.7622 14.4777 14.4777 14.7116 14.7116 14.8672 14.8672 15.0254 15.0254 15.2406 15.2406 15.7999 15.7999 16.3595 16.3595 16.6135 16.6135 16.7213 16.7213 16.9975 16.9975 17.0984 17.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7934 PWs) bands (ev): -57.0811 -57.0811 -57.0809 -57.0809 -29.9901 -29.9901 -29.9877 -29.9877 -21.4075 -21.4075 -21.3944 -21.3944 -21.3818 -21.3818 -21.3685 -21.3685 -15.3940 -15.3940 -15.3679 -15.3679 -14.7295 -14.7295 -6.9360 -6.9360 -6.7683 -6.7683 -6.5608 -6.5608 -6.2913 -6.2913 -6.2505 -6.2505 -6.1560 -6.1560 -5.9744 -5.9744 -5.8584 -5.8584 -5.7876 -5.7876 -1.9651 -1.9651 -1.9347 -1.9347 -1.3237 -1.3237 -0.0933 -0.0933 -0.0265 -0.0265 0.0574 0.0574 0.1259 0.1259 0.5799 0.5799 0.6623 0.6623 3.5704 3.5704 3.6024 3.6024 4.1827 4.1827 4.2161 4.2161 4.4044 4.4044 5.1763 5.1763 5.6808 5.6808 5.9342 5.9342 6.1322 6.1322 6.3279 6.3279 6.4350 6.4350 6.9502 6.9502 6.9865 6.9865 7.1926 7.1926 7.2689 7.2689 7.6222 7.6222 7.8991 7.8991 8.0102 8.0102 8.2957 8.2957 8.5418 8.5418 8.6233 8.6233 8.7773 8.7773 8.8264 8.8264 8.8959 8.8959 8.9238 8.9238 9.0627 9.0627 9.0868 9.0868 9.1906 9.1906 9.3349 9.3349 9.6840 9.6840 9.6920 9.6920 9.7752 9.7752 14.1262 14.1262 14.2682 14.2682 14.5804 14.5804 14.7532 14.7532 14.8520 14.8520 15.1987 15.1987 15.6275 15.6275 16.2265 16.2265 16.4876 16.4876 16.9505 16.9505 17.0747 17.0747 17.1805 17.1805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2702 ( 7929 PWs) bands (ev): -57.0810 -57.0810 -57.0809 -57.0809 -29.9901 -29.9901 -29.9876 -29.9876 -21.4077 -21.4077 -21.3945 -21.3945 -21.3818 -21.3818 -21.3683 -21.3683 -15.3911 -15.3911 -15.3682 -15.3682 -14.7293 -14.7293 -6.9848 -6.9848 -6.8403 -6.8403 -6.4973 -6.4973 -6.3597 -6.3597 -6.2292 -6.2292 -6.1335 -6.1335 -5.9281 -5.9281 -5.8373 -5.8373 -5.7460 -5.7460 -2.0079 -2.0079 -1.9181 -1.9181 -1.3260 -1.3260 -0.1617 -0.1617 -0.0057 -0.0057 0.0472 0.0472 0.1128 0.1128 0.5788 0.5788 0.6520 0.6520 3.5556 3.5556 3.5984 3.5984 4.1760 4.1760 4.2596 4.2596 4.4407 4.4407 5.2065 5.2065 5.7038 5.7038 6.0450 6.0450 6.4123 6.4123 6.5844 6.5844 6.6754 6.6754 6.8230 6.8230 7.0061 7.0061 7.1431 7.1431 7.2154 7.2154 7.2883 7.2883 7.5977 7.5977 8.0230 8.0230 8.3937 8.3937 8.4885 8.4885 8.5069 8.5069 8.5962 8.5962 8.7234 8.7234 8.7898 8.7898 8.9435 8.9435 9.0523 9.0523 9.1814 9.1814 9.3041 9.3041 9.4769 9.4769 9.5617 9.5617 9.6634 9.6634 9.8413 9.8413 14.0068 14.0068 14.2268 14.2268 14.6156 14.6156 14.9392 14.9392 15.0432 15.0432 15.2768 15.2768 15.9109 15.9109 16.3281 16.3281 16.5438 16.5438 16.8780 16.8780 16.9468 16.9468 17.2674 17.2675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2702 ( 7970 PWs) bands (ev): -57.0812 -57.0812 -57.0808 -57.0808 -29.9916 -29.9916 -29.9861 -29.9861 -21.4065 -21.4065 -21.4010 -21.4010 -21.3747 -21.3747 -21.3693 -21.3693 -15.4091 -15.4091 -15.3582 -15.3582 -14.7326 -14.7326 -7.0193 -7.0193 -6.7733 -6.7733 -6.3834 -6.3834 -6.3107 -6.3107 -6.2282 -6.2282 -6.1192 -6.1192 -5.9903 -5.9903 -5.8001 -5.8001 -5.7350 -5.7350 -2.1424 -2.1424 -1.9360 -1.9360 -1.3836 -1.3836 -0.3209 -0.3209 -0.2238 -0.2238 0.0036 0.0036 0.0964 0.0964 0.4861 0.4861 0.6193 0.6193 3.5744 3.5744 3.5926 3.5926 4.2238 4.2238 4.2617 4.2617 4.4531 4.4531 5.0636 5.0636 5.8319 5.8319 6.2862 6.2862 6.5353 6.5353 6.7264 6.7264 6.7837 6.7837 6.9837 6.9837 7.0464 7.0464 7.1161 7.1161 7.2774 7.2774 7.4432 7.4432 7.6167 7.6167 7.8839 7.8839 8.3819 8.3819 8.5248 8.5248 8.6035 8.6035 8.6079 8.6079 8.8699 8.8699 8.9095 8.9095 9.1026 9.1026 9.1528 9.1528 9.2220 9.2220 9.4852 9.4852 9.5679 9.5679 9.6807 9.6807 9.8208 9.8208 9.9451 9.9451 13.7202 13.7202 13.9788 13.9788 14.2919 14.2919 14.9541 14.9541 15.0984 15.0984 15.4015 15.4015 15.8000 15.8000 15.8293 15.8293 15.9806 15.9806 16.1895 16.1895 16.7091 16.7091 16.8531 16.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.6445 ev ! total energy = -863.39041204 Ry Harris-Foulkes estimate = -863.39041205 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -185.41209186 Ry hartree contribution = 172.28062418 Ry xc contribution = -233.44234430 Ry ewald contribution = -616.81660006 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Ba3Ta2CdO9.save init_run : 2.56s CPU 2.80s WALL ( 1 calls) electrons : 98.81s CPU 104.13s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 1.61s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 82.06s CPU 82.91s WALL ( 15 calls) sum_band : 12.64s CPU 14.80s WALL ( 15 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 16 calls) v_h : 0.03s CPU 0.02s WALL ( 16 calls) v_xc : 0.22s CPU 0.23s WALL ( 16 calls) newd : 3.78s CPU 6.15s WALL ( 16 calls) mix_rho : 0.17s CPU 0.18s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 279 calls) cegterg : 80.77s CPU 81.52s WALL ( 135 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.22s WALL ( 135 calls) addusdens : 2.61s CPU 4.64s WALL ( 15 calls) Called by *egterg: h_psi : 42.06s CPU 42.69s WALL ( 667 calls) s_psi : 4.03s CPU 4.07s WALL ( 667 calls) g_psi : 0.05s CPU 0.05s WALL ( 523 calls) cdiaghg : 28.10s CPU 28.18s WALL ( 658 calls) cegterg:over : 3.49s CPU 3.44s WALL ( 523 calls) cegterg:upda : 1.96s CPU 2.01s WALL ( 523 calls) cegterg:last : 0.77s CPU 0.75s WALL ( 135 calls) cdiaghg:chol : 1.24s CPU 1.23s WALL ( 658 calls) cdiaghg:inve : 0.96s CPU 0.98s WALL ( 658 calls) cdiaghg:para : 1.98s CPU 2.06s WALL ( 1316 calls) Called by h_psi: h_psi:vloc : 34.46s CPU 35.13s WALL ( 667 calls) h_psi:vnl : 7.50s CPU 7.47s WALL ( 667 calls) add_vuspsi : 3.79s CPU 3.76s WALL ( 667 calls) General routines calbec : 5.04s CPU 5.06s WALL ( 802 calls) fft : 0.74s CPU 0.73s WALL ( 480 calls) ffts : 0.07s CPU 0.04s WALL ( 124 calls) fftw : 38.16s CPU 39.01s WALL ( 255176 calls) interpolate : 0.21s CPU 0.21s WALL ( 124 calls) Parallel routines fft_scatter : 27.60s CPU 27.95s WALL ( 255780 calls) PWSCF : 1m47.71s CPU 1m58.85s WALL This run was terminated on: 21:16: 8 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=