Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 32 9 3438 1500 224 Max 57 33 11 3443 1537 231 Sum 2029 1159 337 123799 54641 8221 bravais-lattice index = 14 lattice parameter (alat) = 9.5068 a.u. unit-cell volume = 1256.7428 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 47.0000 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)= 9.506834 celldm(2)= 1.000000 celldm(3)= 1.688916 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 1.688916 ) 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 0.592096 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Ta 13.00 180.94790 Ta( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 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] 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 0.1973652), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1973652), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1973652), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1973652), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1973652), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1973652), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1973652), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1973652), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1973652), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1973652), 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: 123799 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 54641 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 386, 100) NL pseudopotentials 0.73 Mb ( 193, 248) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3441) G-vector shells 0.01 Mb ( 1559) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 386, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.76 Mb ( 248, 2, 100) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 83.99686, renormalised to 84.00000 Starting wfc are 118 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 14.2 secs total energy = -540.75770000 Ry Harris-Foulkes estimate = -545.25205188 Ry estimated scf accuracy < 5.75996986 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-03, avg # of iterations = 5.0 total cpu time spent up to now is 25.3 secs total energy = -538.68774805 Ry Harris-Foulkes estimate = -553.97389883 Ry estimated scf accuracy < 58.14731344 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-03, avg # of iterations = 6.0 total cpu time spent up to now is 36.8 secs total energy = -542.66995105 Ry Harris-Foulkes estimate = -546.13081882 Ry estimated scf accuracy < 13.44621985 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-03, avg # of iterations = 2.9 total cpu time spent up to now is 42.9 secs total energy = -544.20551418 Ry Harris-Foulkes estimate = -544.27538373 Ry estimated scf accuracy < 1.59149562 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 6.6 total cpu time spent up to now is 51.4 secs total energy = -544.38149749 Ry Harris-Foulkes estimate = -544.39690071 Ry estimated scf accuracy < 1.19038840 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 1.2 total cpu time spent up to now is 57.8 secs total energy = -544.34839973 Ry Harris-Foulkes estimate = -544.40342362 Ry estimated scf accuracy < 1.07305914 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 63.4 secs total energy = -544.46790815 Ry Harris-Foulkes estimate = -544.48663775 Ry estimated scf accuracy < 0.82855281 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-04, avg # of iterations = 1.2 total cpu time spent up to now is 68.9 secs total energy = -544.40694983 Ry Harris-Foulkes estimate = -544.49033224 Ry estimated scf accuracy < 0.82205380 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 1.1 total cpu time spent up to now is 74.0 secs total energy = -544.34292697 Ry Harris-Foulkes estimate = -544.42316809 Ry estimated scf accuracy < 0.65830354 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-04, avg # of iterations = 2.4 total cpu time spent up to now is 79.8 secs total energy = -544.26303194 Ry Harris-Foulkes estimate = -544.35640424 Ry estimated scf accuracy < 0.44324037 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 2.2 total cpu time spent up to now is 85.5 secs total energy = -544.29349792 Ry Harris-Foulkes estimate = -544.28847984 Ry estimated scf accuracy < 0.09294268 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 5.6 total cpu time spent up to now is 92.9 secs total energy = -544.27705505 Ry Harris-Foulkes estimate = -544.29960950 Ry estimated scf accuracy < 0.09005789 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 4.1 total cpu time spent up to now is 99.9 secs total energy = -544.28614845 Ry Harris-Foulkes estimate = -544.28860644 Ry estimated scf accuracy < 0.00746310 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-06, avg # of iterations = 5.9 total cpu time spent up to now is 111.2 secs total energy = -544.29160886 Ry Harris-Foulkes estimate = -544.29264202 Ry estimated scf accuracy < 0.00400419 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 116.8 secs total energy = -544.29079976 Ry Harris-Foulkes estimate = -544.29169846 Ry estimated scf accuracy < 0.00177572 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 3.0 total cpu time spent up to now is 124.9 secs total energy = -544.29163916 Ry Harris-Foulkes estimate = -544.29177779 Ry estimated scf accuracy < 0.00089372 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.0 total cpu time spent up to now is 130.6 secs total energy = -544.29141195 Ry Harris-Foulkes estimate = -544.29164905 Ry estimated scf accuracy < 0.00059642 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-07, avg # of iterations = 3.2 total cpu time spent up to now is 138.3 secs total energy = -544.29153480 Ry Harris-Foulkes estimate = -544.29154462 Ry estimated scf accuracy < 0.00003707 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-08, avg # of iterations = 2.5 total cpu time spent up to now is 144.0 secs total energy = -544.29153143 Ry Harris-Foulkes estimate = -544.29153719 Ry estimated scf accuracy < 0.00001272 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 4.0 total cpu time spent up to now is 152.2 secs total energy = -544.29153618 Ry Harris-Foulkes estimate = -544.29153672 Ry estimated scf accuracy < 0.00000168 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 2.2 total cpu time spent up to now is 158.0 secs total energy = -544.29153622 Ry Harris-Foulkes estimate = -544.29153634 Ry estimated scf accuracy < 0.00000037 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-10, avg # of iterations = 4.0 total cpu time spent up to now is 166.7 secs total energy = -544.29153627 Ry Harris-Foulkes estimate = -544.29153644 Ry estimated scf accuracy < 0.00000031 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 4.5 total cpu time spent up to now is 174.7 secs total energy = -544.29153634 Ry Harris-Foulkes estimate = -544.29153636 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 4.1 total cpu time spent up to now is 182.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6869 PWs) bands (ev): -64.4514 -64.4514 -37.3779 -37.3779 -28.8153 -28.8153 -28.8087 -28.8087 -17.1260 -17.1260 -16.5058 -16.5058 -14.9078 -14.9078 -14.8759 -14.8759 -14.5781 -14.5781 -14.4532 -14.4532 -10.1736 -10.1736 -10.0301 -10.0301 -6.1635 -6.1635 -5.9307 -5.9307 -5.8420 -5.8420 -4.3867 -4.3867 -3.7567 -3.7567 -3.7073 -3.7073 -3.6351 -3.6351 -3.4481 -3.4481 -3.4184 -3.4184 -2.6636 -2.6636 -2.4801 -2.4801 -2.0502 -2.0502 -0.8593 -0.8593 -0.7302 -0.7302 -0.7156 -0.7156 0.9392 0.9392 0.9818 0.9818 1.5642 1.5642 1.7107 1.7107 1.7200 1.7200 2.1012 2.1012 2.4142 2.4142 2.4290 2.4290 2.5005 2.5005 3.9715 3.9715 4.4636 4.4636 4.4741 4.4741 4.5108 4.5108 4.5724 4.5724 4.5822 4.5822 4.7850 4.7850 5.5121 5.5121 7.4917 7.4917 7.7463 7.7463 8.0375 8.0375 9.0793 9.0793 10.1295 10.1295 10.1823 10.1823 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 0.0000 0.0000 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 0.1974 ( 6827 PWs) bands (ev): -64.4514 -64.4514 -37.3779 -37.3779 -28.8153 -28.8153 -28.8087 -28.8087 -17.1257 -17.1257 -16.5063 -16.5063 -14.9077 -14.9077 -14.8759 -14.8759 -14.5781 -14.5781 -14.4532 -14.4532 -10.1723 -10.1723 -10.0307 -10.0307 -6.1628 -6.1628 -5.9331 -5.9328 -5.8421 -5.8419 -4.3898 -4.3894 -3.7485 -3.7471 -3.7079 -3.7059 -3.6350 -3.6296 -3.4546 -3.4479 -3.4191 -3.4178 -2.6655 -2.6623 -2.4827 -2.4800 -2.0417 -2.0417 -0.9096 -0.9095 -0.7319 -0.7277 -0.7166 -0.7125 0.9356 0.9426 0.9782 0.9849 1.6622 1.6624 1.7137 1.7192 1.7226 1.7285 2.0886 2.0887 2.4091 2.4128 2.4233 2.4280 2.5830 2.5833 3.5789 3.5793 4.4577 4.4620 4.4704 4.4732 4.4951 4.5124 4.5650 4.5809 4.7776 4.7777 4.9488 4.9489 5.4378 5.4378 7.4644 7.4663 7.7467 7.7474 8.0350 8.0366 9.0956 9.1042 10.1845 10.2312 10.3105 10.4416 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 0.8777 0.8776 0.0000 0.0000 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 ( 6852 PWs) bands (ev): -64.4514 -64.4514 -37.3780 -37.3779 -28.8164 -28.8164 -28.8087 -28.8085 -17.0409 -17.0392 -16.5842 -16.5605 -14.9162 -14.8951 -14.8263 -14.7660 -14.6802 -14.6445 -14.5121 -14.4917 -10.1613 -10.1613 -10.0387 -10.0386 -5.9741 -5.9659 -5.9224 -5.9155 -5.8380 -5.8377 -4.8806 -4.7951 -3.7555 -3.7553 -3.7059 -3.7055 -3.6232 -3.6221 -3.3959 -3.3899 -3.0399 -2.9900 -2.7771 -2.6856 -2.5392 -2.4307 -1.9298 -1.9240 -1.0118 -0.9701 -0.5766 -0.5205 -0.3433 -0.3144 0.7323 0.7358 0.8832 0.8907 1.1980 1.2139 1.5166 1.5199 1.6626 1.6665 2.1154 2.1253 2.1897 2.2024 2.3763 2.3809 2.4976 2.5045 4.0698 4.0826 4.2581 4.2668 4.3265 4.3323 4.6051 4.6110 4.6598 4.6643 4.7076 4.7130 4.8928 4.8933 5.4423 5.4489 7.2290 7.4144 7.7374 7.8866 7.9717 8.2680 9.0809 9.1047 10.1776 10.2778 10.3309 10.4621 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 0.9977 0.9977 0.0000 0.0000 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 0.1974 ( 6833 PWs) bands (ev): -64.4514 -64.4514 -37.3779 -37.3779 -28.8164 -28.8164 -28.8087 -28.8085 -17.0406 -17.0389 -16.5845 -16.5608 -14.9162 -14.8951 -14.8263 -14.7660 -14.6802 -14.6445 -14.5121 -14.4918 -10.1602 -10.1601 -10.0393 -10.0393 -5.9661 -5.9615 -5.9280 -5.9267 -5.8371 -5.8368 -4.8810 -4.7950 -3.7519 -3.7509 -3.7066 -3.7048 -3.6224 -3.6217 -3.3985 -3.3914 -3.0389 -2.9888 -2.7750 -2.6835 -2.5398 -2.4316 -1.9149 -1.9095 -1.0311 -0.9932 -0.5760 -0.5201 -0.3919 -0.3594 0.7286 0.7321 0.8751 0.8807 1.2078 1.2249 1.5972 1.5998 1.6637 1.6656 2.1066 2.1138 2.2502 2.2526 2.3931 2.4003 2.5184 2.5215 3.7048 3.7101 4.2718 4.3022 4.3730 4.4050 4.6528 4.6550 4.6897 4.6960 4.8375 4.8411 4.9642 4.9726 5.3410 5.3421 7.2280 7.4134 7.7346 7.8925 7.9537 8.2573 9.0736 9.0876 10.1530 10.2273 10.4798 10.6075 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 0.9999 0.6991 0.5553 0.0000 0.0000 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 ( 6852 PWs) bands (ev): -64.4514 -64.4514 -37.3781 -37.3781 -28.8187 -28.8186 -28.8084 -28.8082 -16.8667 -16.8512 -16.6690 -16.6444 -15.0637 -15.0409 -14.8585 -14.8580 -14.6586 -14.5726 -14.5214 -14.4624 -10.1323 -10.1323 -10.0602 -10.0601 -5.9355 -5.9339 -5.8312 -5.8307 -5.6843 -5.6523 -5.1559 -5.0951 -3.7547 -3.7531 -3.7046 -3.7039 -3.6048 -3.6042 -3.3371 -3.3279 -3.2691 -3.2335 -2.6689 -2.6124 -2.1207 -2.0230 -1.5653 -1.5448 -1.0006 -0.9429 -0.1713 -0.1205 0.1713 0.1962 0.2889 0.2987 0.5146 0.5309 0.7592 0.7826 1.3271 1.3314 1.5091 1.5213 1.7169 1.7350 1.9159 1.9213 2.1028 2.1120 2.6047 2.6073 3.8946 3.9014 4.1585 4.1654 4.2977 4.3135 4.6795 4.6980 4.7592 4.7662 4.8248 4.8424 5.1388 5.1409 5.3281 5.3394 7.2813 7.3990 7.6053 7.8253 7.9429 8.2063 9.0795 9.0863 10.2993 10.3846 10.6971 10.7548 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 0.9999 0.0000 0.0000 0.0000 0.0000 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 0.1974 ( 6839 PWs) bands (ev): -64.4514 -64.4514 -37.3781 -37.3781 -28.8187 -28.8186 -28.8084 -28.8081 -16.8665 -16.8510 -16.6691 -16.6446 -15.0636 -15.0408 -14.8585 -14.8580 -14.6587 -14.5727 -14.5216 -14.4625 -10.1318 -10.1317 -10.0604 -10.0604 -5.9342 -5.9335 -5.8312 -5.8309 -5.6853 -5.6536 -5.1563 -5.0942 -3.7528 -3.7507 -3.7071 -3.7025 -3.6050 -3.6039 -3.3387 -3.3305 -3.2672 -3.2303 -2.6685 -2.6116 -2.1184 -2.0195 -1.5420 -1.5236 -1.0097 -0.9551 -0.1690 -0.1164 0.1028 0.1469 0.2676 0.2760 0.5247 0.5434 0.7581 0.7826 1.2142 1.2277 1.4276 1.4425 1.8601 1.8730 2.0887 2.0944 2.1145 2.1177 2.6036 2.6063 3.8185 3.8268 4.0514 4.0877 4.3201 4.3384 4.7435 4.7467 4.7796 4.7824 4.9344 4.9394 5.1643 5.1709 5.2037 5.2187 7.2587 7.3784 7.6019 7.7996 7.9555 8.2110 9.0374 9.0509 10.1949 10.3550 10.5886 10.8862 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 0.9542 0.9350 0.0000 0.0000 0.0000 0.0000 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 ( 6816 PWs) bands (ev): -64.4514 -64.4514 -37.3782 -37.3782 -28.8198 -28.8198 -28.8080 -28.8080 -16.8212 -16.8212 -16.6053 -16.6053 -15.2358 -15.2358 -14.8643 -14.8643 -14.6076 -14.6076 -14.4231 -14.4231 -10.1094 -10.1094 -10.0792 -10.0792 -5.9358 -5.9358 -5.8311 -5.8311 -5.7565 -5.7565 -4.8525 -4.8525 -3.7556 -3.7556 -3.7063 -3.7063 -3.5970 -3.5970 -3.5769 -3.5769 -3.3104 -3.3104 -2.5963 -2.5963 -1.7974 -1.7974 -1.1793 -1.1793 -0.9489 -0.9489 -0.3897 -0.3897 0.2744 0.2744 0.3660 0.3660 0.5584 0.5584 0.7797 0.7797 1.1184 1.1184 1.4401 1.4401 1.4933 1.4933 1.5978 1.5978 1.9884 1.9884 2.6549 2.6549 3.8000 3.8000 4.0891 4.0891 4.2766 4.2766 4.7177 4.7177 4.8068 4.8068 4.9573 4.9573 5.0961 5.0961 5.4438 5.4438 7.4771 7.4771 7.6382 7.6382 7.9394 7.9394 9.0122 9.0122 10.2866 10.2866 10.9750 10.9750 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 0.7946 0.7946 0.0001 0.0001 0.0000 0.0000 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 0.1974 ( 6828 PWs) bands (ev): -64.4514 -64.4514 -37.3782 -37.3782 -28.8198 -28.8198 -28.8080 -28.8080 -16.8212 -16.8212 -16.6053 -16.6053 -15.2357 -15.2356 -14.8643 -14.8643 -14.6077 -14.6077 -14.4234 -14.4234 -10.1096 -10.1095 -10.0790 -10.0789 -5.9339 -5.9337 -5.8275 -5.8265 -5.7637 -5.7620 -4.8537 -4.8520 -3.7534 -3.7503 -3.7071 -3.7010 -3.5977 -3.5945 -3.5800 -3.5792 -3.3133 -3.3127 -2.5931 -2.5921 -1.7962 -1.7951 -1.1526 -1.1514 -0.9521 -0.9487 -0.3742 -0.3726 0.2323 0.2419 0.3509 0.3526 0.5645 0.5814 0.7505 0.7648 0.9039 0.9096 1.2230 1.2246 1.5768 1.5776 1.9761 1.9836 2.0415 2.0471 2.6482 2.6485 3.7465 3.7644 4.0372 4.0462 4.3081 4.3174 4.7654 4.7692 4.7816 4.7842 4.9941 4.9994 5.0615 5.0844 5.4307 5.4405 7.4595 7.4679 7.5804 7.6095 7.8851 7.9066 9.0322 9.0454 10.2847 10.3386 10.6426 10.7233 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 0.2050 0.1487 0.0018 0.0003 0.0000 0.0000 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 ( 6857 PWs) bands (ev): -64.4514 -64.4514 -37.3781 -37.3781 -28.8181 -28.8180 -28.8085 -28.8083 -16.8968 -16.8949 -16.6660 -16.6436 -14.9905 -14.9840 -14.8213 -14.8063 -14.6924 -14.6251 -14.5370 -14.4846 -10.1408 -10.1408 -10.0535 -10.0534 -5.9353 -5.9335 -5.8325 -5.8320 -5.6339 -5.6286 -5.2626 -5.1904 -3.7546 -3.7535 -3.7047 -3.7039 -3.6096 -3.6090 -3.3824 -3.3806 -2.9730 -2.9707 -2.7286 -2.7132 -2.2941 -2.1744 -1.7005 -1.6949 -0.9699 -0.9573 -0.2885 -0.2806 0.0924 0.0988 0.3616 0.3643 0.6540 0.6689 0.7989 0.7999 1.4329 1.4362 1.5796 1.5804 1.8169 1.8404 1.9898 1.9943 2.2808 2.2827 2.4839 2.4898 3.9744 3.9748 4.0094 4.0196 4.5382 4.5535 4.6485 4.6505 4.7219 4.7271 4.7499 4.7528 5.0989 5.1008 5.3048 5.3178 7.2059 7.3685 7.6915 7.8188 8.0041 8.2577 9.1299 9.1351 10.3283 10.3572 10.5261 10.5932 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 0.0001 0.0001 0.0000 0.0000 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 0.1974 ( 6843 PWs) bands (ev): -64.4514 -64.4514 -37.3781 -37.3781 -28.8180 -28.8180 -28.8085 -28.8083 -16.8966 -16.8947 -16.6661 -16.6438 -14.9904 -14.9840 -14.8213 -14.8063 -14.6925 -14.6252 -14.5372 -14.4847 -10.1400 -10.1399 -10.0541 -10.0540 -5.9345 -5.9334 -5.8329 -5.8323 -5.6357 -5.6282 -5.2629 -5.1901 -3.7521 -3.7508 -3.7055 -3.7028 -3.6097 -3.6090 -3.3841 -3.3832 -2.9712 -2.9694 -2.7276 -2.7133 -2.2910 -2.1717 -1.6761 -1.6711 -0.9860 -0.9741 -0.2899 -0.2824 0.0044 0.0113 0.3629 0.3658 0.6630 0.6805 0.7962 0.8001 1.3785 1.3837 1.5942 1.5980 1.9195 1.9274 2.0649 2.0791 2.2892 2.2949 2.4874 2.4946 3.7251 3.7289 4.1470 4.1566 4.4692 4.4879 4.7040 4.7145 4.7440 4.7464 4.8419 4.8459 5.0730 5.0827 5.2633 5.2673 7.1932 7.3573 7.6933 7.8190 8.0074 8.2627 9.0672 9.0838 10.2340 10.3040 10.6091 10.6869 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 0.9999 0.9999 0.0008 0.0004 0.0000 0.0000 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 ( 6843 PWs) bands (ev): -64.4514 -64.4514 -37.3782 -37.3782 -28.8197 -28.8196 -28.8083 -28.8082 -16.7837 -16.7708 -16.6683 -16.6554 -15.2173 -15.2123 -14.8346 -14.8206 -14.6533 -14.6248 -14.4464 -14.4310 -10.1129 -10.1129 -10.0756 -10.0755 -5.9344 -5.9336 -5.8275 -5.8266 -5.6098 -5.5837 -5.1523 -5.1338 -3.7549 -3.7532 -3.7039 -3.7021 -3.5967 -3.5961 -3.5303 -3.5236 -3.0860 -3.0751 -2.6796 -2.6575 -1.8444 -1.8080 -1.2991 -1.2887 -0.9468 -0.9247 -0.3817 -0.3770 0.1019 0.1259 0.2736 0.2965 0.5584 0.5677 0.9527 0.9727 1.2201 1.2272 1.4208 1.4233 1.5085 1.5242 1.7850 1.7887 1.9751 1.9879 2.4922 2.5017 3.7704 3.7742 3.8564 3.8640 4.6114 4.6171 4.6854 4.6935 4.8237 4.8274 4.9027 4.9119 5.1029 5.1200 5.3288 5.3348 7.3851 7.4794 7.5963 7.7855 7.8529 8.0767 9.1046 9.1304 10.1015 10.2199 10.6291 10.6734 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 0.9953 0.9909 0.0001 0.0000 0.0000 0.0000 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 0.1974 ( 6834 PWs) bands (ev): -64.4514 -64.4514 -37.3782 -37.3782 -28.8197 -28.8196 -28.8083 -28.8081 -16.7836 -16.7707 -16.6683 -16.6554 -15.2171 -15.2121 -14.8346 -14.8205 -14.6534 -14.6249 -14.4467 -14.4312 -10.1128 -10.1127 -10.0757 -10.0757 -5.9337 -5.9330 -5.8268 -5.8261 -5.6109 -5.5849 -5.1524 -5.1329 -3.7530 -3.7506 -3.7061 -3.7011 -3.5972 -3.5957 -3.5317 -3.5243 -3.0852 -3.0745 -2.6780 -2.6558 -1.8425 -1.8059 -1.2723 -1.2626 -0.9487 -0.9268 -0.3581 -0.3534 0.0852 0.1069 0.2228 0.2413 0.5877 0.5996 0.8835 0.8869 0.9875 1.0030 1.3189 1.3332 1.6804 1.6873 1.9577 1.9643 2.1031 2.1093 2.4944 2.5046 3.7530 3.7566 3.8559 3.8763 4.5672 4.5698 4.6829 4.6928 4.8039 4.8086 4.9548 4.9606 5.0875 5.1040 5.3175 5.3274 7.3694 7.4638 7.5834 7.7825 7.8220 8.0516 9.0986 9.1155 10.1648 10.2434 10.6206 10.6865 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 0.8227 0.7519 0.0003 0.0001 0.0000 0.0000 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 ( 6798 PWs) bands (ev): -64.4514 -64.4514 -37.3782 -37.3782 -28.8200 -28.8200 -28.8082 -28.8082 -16.7257 -16.7257 -16.6719 -16.6705 -15.2926 -15.2926 -14.7822 -14.7822 -14.6869 -14.6838 -14.4153 -14.4153 -10.0932 -10.0932 -10.0932 -10.0932 -5.9333 -5.9333 -5.8252 -5.8242 -5.4219 -5.4219 -5.3381 -5.3100 -3.7542 -3.7542 -3.7002 -3.6986 -3.5922 -3.5922 -3.5773 -3.5773 -2.8679 -2.8679 -2.8055 -2.7512 -1.6784 -1.6784 -0.9933 -0.9933 -0.9514 -0.9451 -0.8467 -0.8467 0.0962 0.0962 0.1141 0.1271 0.9013 0.9013 1.2151 1.2151 1.2557 1.2574 1.2651 1.2651 1.4341 1.4341 1.5937 1.5937 2.1434 2.1434 2.1771 2.1964 3.6823 3.6823 3.7106 3.7262 4.6685 4.6685 4.8378 4.8417 4.8517 4.8517 5.0200 5.0329 5.0329 5.0602 5.2305 5.2305 7.5490 7.5748 7.5969 7.5969 7.9292 7.9292 9.1818 9.1818 10.1961 10.1961 10.2473 10.2542 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 0.9999 0.9999 0.9999 0.0370 0.0147 0.0147 0.0020 0.0000 0.0000 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 0.1974 ( 6810 PWs) bands (ev): -64.4514 -64.4514 -37.3782 -37.3782 -28.8200 -28.8200 -28.8082 -28.8082 -16.7257 -16.7257 -16.6719 -16.6705 -15.2923 -15.2923 -14.7822 -14.7822 -14.6869 -14.6838 -14.4156 -14.4156 -10.0934 -10.0934 -10.0932 -10.0932 -5.9333 -5.9326 -5.8248 -5.8240 -5.4219 -5.4215 -5.3388 -5.3087 -3.7520 -3.7512 -3.7020 -3.7002 -3.5923 -3.5923 -3.5786 -3.5786 -2.8679 -2.8658 -2.8041 -2.7496 -1.6776 -1.6771 -0.9880 -0.9821 -0.9454 -0.9352 -0.7989 -0.7989 0.0758 0.0801 0.0967 0.1102 0.7416 0.7442 1.0881 1.0908 1.2181 1.2190 1.2575 1.2594 1.2756 1.2762 2.1171 2.1184 2.1480 2.1582 2.1816 2.2039 3.6898 3.7187 3.7199 3.7660 4.5991 4.5996 4.7874 4.7986 4.8023 4.8110 5.0094 5.0182 5.0818 5.1002 5.2389 5.2394 7.5436 7.5690 7.5804 7.5931 7.8950 7.9281 9.1746 9.1936 10.1581 10.2277 10.3102 10.4491 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 0.0774 0.0422 0.0004 0.0001 0.0000 0.0000 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 0.1925-0.1974 ( 6833 PWs) bands (ev): -64.4514 -64.4514 -37.3779 -37.3779 -28.8164 -28.8164 -28.8087 -28.8085 -17.0406 -17.0390 -16.5845 -16.5608 -14.9162 -14.8951 -14.8263 -14.7660 -14.6802 -14.6445 -14.5121 -14.4918 -10.1601 -10.1601 -10.0393 -10.0393 -5.9657 -5.9618 -5.9291 -5.9251 -5.8375 -5.8371 -4.8812 -4.7953 -3.7518 -3.7507 -3.7064 -3.7043 -3.6234 -3.6223 -3.3982 -3.3906 -3.0384 -2.9885 -2.7761 -2.6866 -2.5384 -2.4282 -1.9139 -1.9089 -1.0314 -0.9933 -0.5770 -0.5206 -0.3962 -0.3633 0.7289 0.7334 0.8771 0.8821 1.1969 1.2134 1.6013 1.6060 1.6878 1.6950 2.1124 2.1160 2.2307 2.2330 2.3971 2.4055 2.5100 2.5140 3.6739 3.6780 4.3009 4.3100 4.4375 4.4420 4.6387 4.6571 4.6804 4.6939 4.8101 4.8143 4.9765 4.9856 5.3242 5.3298 7.2284 7.4132 7.7371 7.8877 7.9495 8.2461 9.1008 9.1046 10.2116 10.2860 10.5325 10.6179 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 0.4848 0.3245 0.0000 0.0000 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 0.3849-0.1974 ( 6839 PWs) bands (ev): -64.4514 -64.4514 -37.3781 -37.3781 -28.8187 -28.8186 -28.8084 -28.8081 -16.8666 -16.8511 -16.6690 -16.6445 -15.0636 -15.0408 -14.8585 -14.8580 -14.6587 -14.5727 -14.5216 -14.4625 -10.1315 -10.1314 -10.0607 -10.0607 -5.9346 -5.9335 -5.8300 -5.8296 -5.6870 -5.6542 -5.1561 -5.0958 -3.7518 -3.7509 -3.7037 -3.7022 -3.6049 -3.6046 -3.3391 -3.3303 -3.2698 -3.2333 -2.6659 -2.6091 -2.1180 -2.0191 -1.5356 -1.5166 -1.0126 -0.9595 -0.1777 -0.1296 0.0768 0.1142 0.2767 0.2816 0.5173 0.5371 0.7588 0.7816 1.3409 1.3477 1.4084 1.4181 1.8731 1.8778 2.0255 2.0400 2.0897 2.0993 2.6031 2.6053 3.7161 3.7294 4.1359 4.1557 4.4456 4.4577 4.7277 4.7305 4.7489 4.7556 4.8569 4.8659 5.0718 5.0855 5.3319 5.3430 7.2543 7.3746 7.6103 7.7958 7.9480 8.2032 9.0567 9.0675 10.3357 10.4018 10.5549 10.6021 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 0.9998 0.9997 0.0009 0.0003 0.0000 0.0000 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 0.4811-0.1974 ( 6834 PWs) bands (ev): -64.4514 -64.4514 -37.3782 -37.3782 -28.8196 -28.8196 -28.8083 -28.8081 -16.7837 -16.7708 -16.6682 -16.6554 -15.2171 -15.2121 -14.8346 -14.8206 -14.6534 -14.6249 -14.4467 -14.4312 -10.1126 -10.1125 -10.0759 -10.0759 -5.9338 -5.9331 -5.8264 -5.8258 -5.6117 -5.5847 -5.1517 -5.1343 -3.7525 -3.7508 -3.7039 -3.7010 -3.5961 -3.5958 -3.5330 -3.5263 -3.0860 -3.0751 -2.6772 -2.6543 -1.8421 -1.8059 -1.2684 -1.2590 -0.9481 -0.9284 -0.3681 -0.3630 0.0898 0.1103 0.2146 0.2368 0.5584 0.5724 0.8948 0.9095 1.0486 1.0582 1.2974 1.3065 1.7005 1.7062 1.9343 1.9466 2.0781 2.0878 2.5012 2.5118 3.7013 3.7158 3.9084 3.9160 4.5862 4.6076 4.6768 4.6979 4.7927 4.8020 4.9310 4.9439 5.0628 5.0826 5.3508 5.3564 7.3752 7.4682 7.5850 7.7637 7.8289 8.0448 9.1086 9.1265 10.1862 10.2386 10.5458 10.6611 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 0.9638 0.9117 0.0017 0.0004 0.0000 0.0000 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 4.9757 ev ! total energy = -544.29153635 Ry Harris-Foulkes estimate = -544.29153635 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -274.88177037 Ry hartree contribution = 178.91743513 Ry xc contribution = -141.16637909 Ry ewald contribution = -307.16035522 Ry smearing contrib. (-TS) = -0.00046680 Ry convergence has been achieved in 24 iterations Writing output data file TaTlxPO4x2.save init_run : 6.38s CPU 3.46s WALL ( 1 calls) electrons : 309.30s CPU 175.79s WALL ( 1 calls) Called by init_run: wfcinit : 4.51s CPU 2.33s WALL ( 1 calls) potinit : 0.19s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 251.15s CPU 143.95s WALL ( 24 calls) sum_band : 45.55s CPU 24.46s WALL ( 24 calls) v_of_rho : 0.60s CPU 0.33s WALL ( 25 calls) v_h : 0.01s CPU 0.01s WALL ( 25 calls) v_xc : 0.60s CPU 0.32s WALL ( 25 calls) newd : 11.65s CPU 6.86s WALL ( 25 calls) mix_rho : 0.46s CPU 0.26s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.98s CPU 0.55s WALL ( 833 calls) cegterg : 241.58s CPU 138.98s WALL ( 408 calls) Called by sum_band: sum_band:bec : 7.60s CPU 3.86s WALL ( 408 calls) addusdens : 6.60s CPU 4.04s WALL ( 24 calls) Called by *egterg: h_psi : 139.18s CPU 75.63s WALL ( 1747 calls) s_psi : 16.29s CPU 8.59s WALL ( 1747 calls) g_psi : 0.29s CPU 0.15s WALL ( 1322 calls) cdiaghg : 56.48s CPU 37.42s WALL ( 1730 calls) cegterg:over : 11.32s CPU 6.56s WALL ( 1322 calls) cegterg:upda : 9.04s CPU 5.25s WALL ( 1322 calls) cegterg:last : 2.46s CPU 1.75s WALL ( 408 calls) cdiaghg:chol : 3.26s CPU 2.21s WALL ( 1730 calls) cdiaghg:inve : 2.50s CPU 1.58s WALL ( 1730 calls) cdiaghg:para : 3.86s CPU 2.78s WALL ( 3460 calls) Called by h_psi: h_psi:vloc : 106.10s CPU 57.96s WALL ( 1747 calls) h_psi:vnl : 32.58s CPU 17.40s WALL ( 1747 calls) add_vuspsi : 18.46s CPU 9.76s WALL ( 1747 calls) General routines calbec : 19.91s CPU 10.59s WALL ( 2155 calls) fft : 1.08s CPU 0.56s WALL ( 759 calls) ffts : 0.12s CPU 0.07s WALL ( 196 calls) fftw : 118.39s CPU 64.49s WALL ( 500452 calls) interpolate : 0.31s CPU 0.16s WALL ( 196 calls) Parallel routines fft_scatter : 57.06s CPU 31.16s WALL ( 501407 calls) PWSCF : 5m21.16s CPU 3m 6.30s WALL This run was terminated on: 4:41:42 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=