Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:48:18 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 23 6 2198 1649 236 Max 29 24 7 2217 1668 249 Sum 2065 1723 475 158971 119583 17377 bravais-lattice index = 14 lattice parameter (alat) = 9.6297 a.u. unit-cell volume = 1613.5680 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 9.629666 celldm(2)= 1.000000 celldm(3)= 2.086522 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 2.086522 ) 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 0.479266 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 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. # 3 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. # 4 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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0432611 ) 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0432611 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0432611 ) 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 [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0432611 ) 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0432611 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0432611 ) 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1597555), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1597555), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1597555), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1597555), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1597555), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.1597555), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.1597555), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 158971 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 119583 G-vectors FFT dimensions: ( 54, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 432, 154) NL pseudopotentials 1.05 Mb ( 216, 320) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2217) G-vector shells 0.01 Mb ( 1091) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.06 Mb ( 432, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.50 Mb ( 320, 2, 154) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.97298, renormalised to 128.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 64.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 16.4 secs total energy = -856.28208363 Ry Harris-Foulkes estimate = -860.48398078 Ry estimated scf accuracy < 5.57577452 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 3.0 total cpu time spent up to now is 28.7 secs total energy = -857.97426391 Ry Harris-Foulkes estimate = -861.04976859 Ry estimated scf accuracy < 6.43816265 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 2.3 total cpu time spent up to now is 36.8 secs total energy = -858.38126539 Ry Harris-Foulkes estimate = -858.64881902 Ry estimated scf accuracy < 0.64338970 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-04, avg # of iterations = 4.2 total cpu time spent up to now is 51.3 secs total energy = -859.27596535 Ry Harris-Foulkes estimate = -859.35127802 Ry estimated scf accuracy < 0.47491320 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 1.0 total cpu time spent up to now is 58.8 secs total energy = -859.19220057 Ry Harris-Foulkes estimate = -859.28016066 Ry estimated scf accuracy < 0.31130711 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 2.3 total cpu time spent up to now is 67.4 secs total energy = -859.21617781 Ry Harris-Foulkes estimate = -859.21953974 Ry estimated scf accuracy < 0.05605619 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 3.5 total cpu time spent up to now is 77.1 secs total energy = -859.21352321 Ry Harris-Foulkes estimate = -859.22115267 Ry estimated scf accuracy < 0.03563471 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 1.3 total cpu time spent up to now is 84.3 secs total energy = -859.20966633 Ry Harris-Foulkes estimate = -859.21467821 Ry estimated scf accuracy < 0.01640142 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 4.6 total cpu time spent up to now is 95.7 secs total energy = -859.21337702 Ry Harris-Foulkes estimate = -859.21340896 Ry estimated scf accuracy < 0.00062366 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.87E-07, avg # of iterations = 5.0 total cpu time spent up to now is 105.4 secs total energy = -859.21321178 Ry Harris-Foulkes estimate = -859.21342110 Ry estimated scf accuracy < 0.00054827 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-07, avg # of iterations = 4.2 total cpu time spent up to now is 115.5 secs total energy = -859.21328108 Ry Harris-Foulkes estimate = -859.21328129 Ry estimated scf accuracy < 0.00004285 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-08, avg # of iterations = 4.1 total cpu time spent up to now is 127.9 secs total energy = -859.21329024 Ry Harris-Foulkes estimate = -859.21329868 Ry estimated scf accuracy < 0.00002644 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 1.1 total cpu time spent up to now is 135.4 secs total energy = -859.21328761 Ry Harris-Foulkes estimate = -859.21329142 Ry estimated scf accuracy < 0.00000811 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-09, avg # of iterations = 3.0 total cpu time spent up to now is 147.2 secs total energy = -859.21329181 Ry Harris-Foulkes estimate = -859.21329192 Ry estimated scf accuracy < 0.00000116 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-10, avg # of iterations = 1.1 total cpu time spent up to now is 154.8 secs total energy = -859.21329137 Ry Harris-Foulkes estimate = -859.21329182 Ry estimated scf accuracy < 0.00000091 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-10, avg # of iterations = 3.3 total cpu time spent up to now is 164.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15005 PWs) bands (ev): -43.8346 -43.8346 -43.8345 -43.8345 -43.8204 -43.8204 -43.8203 -43.8203 -15.9751 -15.9751 -15.9360 -15.9360 -15.9346 -15.9346 -15.8967 -15.8967 -15.7786 -15.7786 -15.7773 -15.7773 -15.7773 -15.7773 -15.7306 -15.7306 -15.7252 -15.7252 -15.7215 -15.7215 -15.6914 -15.6914 -15.6896 -15.6896 -15.2747 -15.2747 -15.0678 -15.0678 -12.5805 -12.5805 -12.5784 -12.5784 -12.5155 -12.5155 -12.5123 -12.5123 -12.4966 -12.4966 -12.3906 -12.3906 -11.3049 -11.3049 -11.2968 -11.2968 -11.2814 -11.2814 -11.2728 -11.2728 -5.6461 -5.6461 -5.6085 -5.6085 -1.3377 -1.3377 -1.0839 -1.0839 -1.0233 -1.0233 -0.9203 -0.9203 -0.2860 -0.2860 -0.2149 -0.2149 -0.1122 -0.1122 -0.0366 -0.0366 0.6421 0.6421 0.6769 0.6769 0.7585 0.7585 0.7944 0.7944 2.9541 2.9541 3.1670 3.1670 3.1724 3.1724 3.2173 3.2173 3.2202 3.2202 3.2343 3.2343 3.2493 3.2493 3.5027 3.5027 3.7073 3.7073 3.9304 3.9304 3.9484 3.9484 3.9604 3.9604 3.9952 3.9952 4.0495 4.0495 4.0692 4.0692 4.0938 4.0938 4.1747 4.1747 4.1779 4.1779 4.3578 4.3578 4.3745 4.3745 4.4241 4.4241 4.4396 4.4396 7.7176 7.7176 8.4989 8.4989 10.8161 10.8161 11.1983 11.1983 11.6049 11.6049 12.1022 12.1022 13.3827 13.3827 13.6052 13.6052 13.7880 13.7880 13.8964 13.8964 14.2532 14.2532 14.5224 14.5224 14.7747 14.7747 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.1598 ( 15010 PWs) bands (ev): -43.8345 -43.8345 -43.8345 -43.8345 -43.8204 -43.8204 -43.8204 -43.8204 -15.9559 -15.9559 -15.9360 -15.9360 -15.9347 -15.9347 -15.9155 -15.9155 -15.7783 -15.7783 -15.7776 -15.7776 -15.7715 -15.7715 -15.7512 -15.7512 -15.7229 -15.7229 -15.7220 -15.7220 -15.6909 -15.6909 -15.6900 -15.6900 -15.2170 -15.2170 -15.1150 -15.1150 -12.5773 -12.5773 -12.5742 -12.5742 -12.5108 -12.5108 -12.5014 -12.5014 -12.4859 -12.4859 -12.4231 -12.4231 -11.2990 -11.2990 -11.2908 -11.2908 -11.2872 -11.2872 -11.2788 -11.2788 -5.6366 -5.6366 -5.6178 -5.6178 -1.2445 -1.2445 -1.0780 -1.0780 -1.0369 -1.0369 -1.0258 -1.0258 -0.2689 -0.2689 -0.2334 -0.2334 -0.0941 -0.0941 -0.0564 -0.0564 0.6706 0.6706 0.7056 0.7056 0.7287 0.7287 0.7644 0.7644 3.0662 3.0662 3.1835 3.1835 3.1854 3.1854 3.1888 3.1888 3.2102 3.2102 3.2147 3.2147 3.3555 3.3555 3.5090 3.5090 3.7103 3.7103 3.8881 3.8881 3.9393 3.9393 3.9565 3.9565 3.9634 3.9634 3.9893 3.9893 4.0785 4.0785 4.0854 4.0854 4.1427 4.1427 4.1444 4.1444 4.3718 4.3718 4.3887 4.3887 4.4081 4.4081 4.4240 4.4240 7.9280 7.9280 8.3147 8.3147 10.8953 10.8953 11.0770 11.0770 11.7511 11.7511 11.9884 11.9884 13.4676 13.4676 13.6209 13.6209 13.8236 13.8236 13.9828 13.9828 14.1506 14.1506 14.1621 14.1621 15.1994 15.1994 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 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 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 14960 PWs) bands (ev): -43.8333 -43.8333 -43.8333 -43.8333 -43.8216 -43.8216 -43.8215 -43.8215 -15.9593 -15.9593 -15.9348 -15.9348 -15.9269 -15.9269 -15.9051 -15.9051 -15.7952 -15.7952 -15.7785 -15.7785 -15.7476 -15.7476 -15.7362 -15.7362 -15.7300 -15.7300 -15.7240 -15.7240 -15.6975 -15.6975 -15.6905 -15.6905 -15.1011 -15.1011 -14.9639 -14.9639 -12.8627 -12.8627 -12.8431 -12.8431 -12.6030 -12.6030 -12.5819 -12.5819 -12.4083 -12.4083 -12.2935 -12.2935 -11.3741 -11.3741 -11.3502 -11.3502 -11.2897 -11.2897 -11.2746 -11.2746 -5.2262 -5.2262 -5.1951 -5.1951 -1.4619 -1.4619 -1.2177 -1.2177 -1.1032 -1.1032 -0.9847 -0.9847 -0.2315 -0.2315 -0.0863 -0.0863 0.0064 0.0064 0.0246 0.0246 0.6975 0.6975 0.8567 0.8567 1.0109 1.0109 1.0795 1.0795 2.4970 2.4970 2.5684 2.5684 2.9702 2.9702 3.0260 3.0260 3.1258 3.1258 3.3431 3.3431 3.4201 3.4201 3.4993 3.4993 3.5559 3.5559 3.6806 3.6806 3.8097 3.8097 3.8557 3.8557 3.9108 3.9108 3.9719 3.9719 4.0391 4.0391 4.1063 4.1063 4.1280 4.1280 4.2040 4.2040 4.3759 4.3759 4.4379 4.4379 4.4564 4.4564 4.5002 4.5002 8.3491 8.3491 8.8542 8.8542 10.9308 10.9308 11.2558 11.2558 11.9800 11.9800 12.4465 12.4465 12.9923 12.9923 13.2623 13.2623 13.6622 13.6622 13.7755 13.7755 14.3070 14.3070 14.4590 14.4590 14.9530 14.9530 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 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 0.0000 0.0000 k = 0.0000 0.2309 0.1598 ( 14965 PWs) bands (ev): -43.8333 -43.8333 -43.8333 -43.8333 -43.8215 -43.8215 -43.8215 -43.8215 -15.9496 -15.9496 -15.9372 -15.9372 -15.9247 -15.9247 -15.9136 -15.9136 -15.7921 -15.7921 -15.7836 -15.7836 -15.7461 -15.7461 -15.7402 -15.7402 -15.7293 -15.7293 -15.7271 -15.7271 -15.6945 -15.6945 -15.6915 -15.6915 -15.0653 -15.0653 -14.9970 -14.9970 -12.8582 -12.8582 -12.8485 -12.8485 -12.6014 -12.6014 -12.5831 -12.5831 -12.3799 -12.3799 -12.3205 -12.3205 -11.3688 -11.3688 -11.3566 -11.3566 -11.2853 -11.2853 -11.2778 -11.2778 -5.2183 -5.2183 -5.2027 -5.2027 -1.4004 -1.4004 -1.2770 -1.2770 -1.1042 -1.1042 -0.9862 -0.9862 -0.2364 -0.2364 -0.0991 -0.0991 0.0137 0.0137 0.0230 0.0230 0.7311 0.7311 0.8097 0.8097 1.0299 1.0299 1.0654 1.0654 2.5166 2.5166 2.5524 2.5524 3.0069 3.0069 3.0807 3.0807 3.1481 3.1481 3.3070 3.3070 3.4389 3.4389 3.4778 3.4778 3.5968 3.5968 3.6975 3.6975 3.7860 3.7860 3.8291 3.8291 3.9382 3.9382 3.9741 3.9741 3.9933 3.9933 4.0519 4.0519 4.1333 4.1333 4.1744 4.1744 4.3958 4.3958 4.4234 4.4234 4.4709 4.4709 4.4907 4.4907 8.4844 8.4844 8.7361 8.7361 10.9952 10.9952 11.1520 11.1520 12.0893 12.0893 12.3299 12.3299 13.0910 13.0910 13.2283 13.2283 13.6313 13.6313 13.7700 13.7700 14.3263 14.3263 14.4323 14.4323 15.0237 15.0237 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 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 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 14922 PWs) bands (ev): -43.8305 -43.8305 -43.8305 -43.8305 -43.8243 -43.8243 -43.8243 -43.8243 -15.9419 -15.9419 -15.9303 -15.9303 -15.9252 -15.9252 -15.9181 -15.9181 -15.7860 -15.7860 -15.7731 -15.7731 -15.7596 -15.7596 -15.7534 -15.7534 -15.7149 -15.7149 -15.7114 -15.7114 -15.6965 -15.6965 -15.6934 -15.6934 -14.7232 -14.7232 -14.6955 -14.6955 -13.4471 -13.4471 -13.4020 -13.4020 -12.6682 -12.6682 -12.6496 -12.6496 -12.1716 -12.1716 -12.1185 -12.1185 -11.5633 -11.5633 -11.5125 -11.5125 -11.2877 -11.2877 -11.2778 -11.2778 -4.4303 -4.4303 -4.4126 -4.4126 -1.8198 -1.8198 -1.7653 -1.7653 -0.9139 -0.9139 -0.7775 -0.7775 -0.1415 -0.1415 -0.0162 -0.0162 0.1021 0.1021 0.2090 0.2090 0.8437 0.8437 1.0584 1.0584 1.1283 1.1283 1.2819 1.2819 2.2096 2.2096 2.2558 2.2558 2.3792 2.3792 2.4925 2.4925 2.9053 2.9053 3.0486 3.0486 3.0676 3.0676 3.2443 3.2443 3.6736 3.6736 3.6869 3.6869 3.7754 3.7754 3.9116 3.9116 3.9693 3.9693 4.0207 4.0207 4.0728 4.0728 4.0803 4.0803 4.2978 4.2978 4.3207 4.3207 4.3483 4.3483 4.3544 4.3544 4.4600 4.4600 4.5319 4.5319 9.1725 9.1725 9.2564 9.2564 11.1330 11.1330 11.2827 11.2827 12.4487 12.4487 12.5765 12.5765 13.0123 13.0123 13.1522 13.1522 13.4529 13.4529 13.5647 13.5647 13.6937 13.6937 14.2476 14.2477 15.0510 15.0515 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 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 0.0000 0.0000 k = 0.0000 0.4619 0.1598 ( 14933 PWs) bands (ev): -43.8305 -43.8305 -43.8305 -43.8305 -43.8243 -43.8243 -43.8243 -43.8243 -15.9393 -15.9393 -15.9337 -15.9337 -15.9228 -15.9228 -15.9193 -15.9193 -15.7844 -15.7844 -15.7778 -15.7778 -15.7568 -15.7568 -15.7532 -15.7532 -15.7145 -15.7145 -15.7124 -15.7124 -15.6958 -15.6958 -15.6941 -15.6941 -14.7161 -14.7161 -14.7023 -14.7023 -13.4363 -13.4363 -13.4138 -13.4138 -12.6643 -12.6643 -12.6534 -12.6534 -12.1580 -12.1580 -12.1309 -12.1309 -11.5513 -11.5513 -11.5259 -11.5259 -11.2847 -11.2847 -11.2797 -11.2797 -4.4258 -4.4258 -4.4170 -4.4170 -1.8058 -1.8058 -1.7786 -1.7786 -0.8986 -0.8986 -0.7931 -0.7931 -0.1422 -0.1422 -0.0235 -0.0235 0.1287 0.1287 0.1832 0.1832 0.8916 0.8916 0.9948 0.9948 1.1778 1.1778 1.2499 1.2499 2.2185 2.2185 2.2428 2.2428 2.3970 2.3970 2.4498 2.4498 2.9104 2.9104 2.9757 2.9757 3.1858 3.1858 3.2828 3.2828 3.6448 3.6448 3.6977 3.6977 3.8499 3.8499 3.8760 3.8760 3.9205 3.9205 3.9906 3.9906 4.0341 4.0341 4.0862 4.0862 4.2986 4.2986 4.3063 4.3063 4.3704 4.3704 4.3769 4.3769 4.4798 4.4798 4.5162 4.5162 9.1940 9.1940 9.2358 9.2358 11.1647 11.1647 11.2394 11.2394 12.4881 12.4881 12.6230 12.6230 12.9582 12.9582 13.0561 13.0561 13.3284 13.3284 13.4921 13.4921 13.9810 13.9810 14.4963 14.4963 14.6672 14.6672 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 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 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 14923 PWs) bands (ev): -43.8312 -43.8312 -43.8312 -43.8312 -43.8236 -43.8236 -43.8236 -43.8236 -15.9456 -15.9456 -15.9329 -15.9329 -15.9238 -15.9238 -15.9142 -15.9142 -15.7921 -15.7921 -15.7797 -15.7797 -15.7444 -15.7444 -15.7387 -15.7387 -15.7285 -15.7285 -15.7208 -15.7208 -15.6961 -15.6961 -15.6909 -15.6909 -14.8186 -14.8186 -14.7636 -14.7636 -13.2975 -13.2975 -13.2621 -13.2621 -12.6867 -12.6867 -12.6490 -12.6490 -12.2310 -12.2310 -12.1549 -12.1549 -11.5364 -11.5364 -11.5123 -11.5123 -11.2504 -11.2504 -11.2486 -11.2486 -4.5919 -4.5919 -4.5726 -4.5726 -1.7732 -1.7732 -1.6775 -1.6775 -0.9267 -0.9267 -0.7960 -0.7960 -0.2291 -0.2291 -0.0471 -0.0471 0.0577 0.0577 0.1963 0.1963 0.8476 0.8476 0.9940 0.9940 1.4670 1.4670 1.4815 1.4815 1.7885 1.7885 1.8784 1.8784 2.5557 2.5557 2.6619 2.6619 3.0607 3.0607 3.1124 3.1124 3.2717 3.2717 3.5168 3.5168 3.5528 3.5528 3.7324 3.7324 3.8146 3.8146 3.8197 3.8197 3.8601 3.8601 3.9335 3.9335 4.0062 4.0062 4.1198 4.1198 4.2719 4.2719 4.3038 4.3038 4.3920 4.3920 4.3992 4.3992 4.5091 4.5091 4.5170 4.5170 9.0102 9.0102 9.1862 9.1862 11.0853 11.0853 11.2988 11.2988 12.2038 12.2038 12.4683 12.4683 12.9750 12.9750 13.1526 13.1526 13.4500 13.4500 13.6598 13.6598 14.1521 14.1521 14.2344 14.2344 15.0871 15.0871 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 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 0.0000 0.0000 k = 0.2000 0.3464 0.1598 ( 14945 PWs) bands (ev): -43.8312 -43.8312 -43.8312 -43.8312 -43.8236 -43.8236 -43.8236 -43.8236 -15.9433 -15.9433 -15.9350 -15.9350 -15.9227 -15.9227 -15.9147 -15.9147 -15.7917 -15.7917 -15.7818 -15.7818 -15.7433 -15.7433 -15.7392 -15.7392 -15.7282 -15.7282 -15.7214 -15.7214 -15.6963 -15.6963 -15.6907 -15.6907 -14.8096 -14.8096 -14.7722 -14.7722 -13.2980 -13.2980 -13.2624 -13.2624 -12.6866 -12.6866 -12.6490 -12.6490 -12.2116 -12.2116 -12.1729 -12.1729 -11.5363 -11.5363 -11.5139 -11.5139 -11.2533 -11.2533 -11.2447 -11.2447 -4.5860 -4.5860 -4.5784 -4.5784 -1.7486 -1.7486 -1.7010 -1.7010 -0.9251 -0.9251 -0.7949 -0.7949 -0.2343 -0.2343 -0.0497 -0.0497 0.0532 0.0532 0.1940 0.1940 0.8633 0.8633 0.9910 0.9910 1.4408 1.4408 1.5097 1.5097 1.7897 1.7897 1.8669 1.8669 2.5403 2.5403 2.6810 2.6810 3.0657 3.0657 3.1053 3.1053 3.3050 3.3050 3.5085 3.5085 3.6010 3.6010 3.7089 3.7089 3.7801 3.7801 3.7980 3.7980 3.8974 3.8974 3.9128 3.9128 4.0255 4.0255 4.0830 4.0830 4.2398 4.2398 4.3074 4.3074 4.3997 4.3997 4.4214 4.4214 4.5077 4.5077 4.5267 4.5267 9.0861 9.0861 9.1145 9.1145 11.1245 11.1245 11.2370 11.2370 12.1705 12.1705 12.5355 12.5355 12.9373 12.9373 13.1360 13.1360 13.4462 13.4462 13.6406 13.6406 14.1901 14.1901 14.3629 14.3629 15.0856 15.0858 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 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 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 14908 PWs) bands (ev): -43.8289 -43.8289 -43.8289 -43.8289 -43.8260 -43.8260 -43.8259 -43.8259 -15.9427 -15.9427 -15.9305 -15.9305 -15.9263 -15.9263 -15.9162 -15.9162 -15.7857 -15.7857 -15.7806 -15.7806 -15.7468 -15.7468 -15.7430 -15.7430 -15.7201 -15.7201 -15.7191 -15.7191 -15.6939 -15.6939 -15.6913 -15.6913 -14.5576 -14.5576 -14.5479 -14.5479 -13.6449 -13.6449 -13.5964 -13.5964 -12.7383 -12.7383 -12.6953 -12.6953 -12.0522 -12.0522 -12.0291 -12.0291 -11.6987 -11.6987 -11.6611 -11.6611 -11.2353 -11.2353 -11.2280 -11.2280 -4.0736 -4.0736 -4.0653 -4.0653 -2.1415 -2.1415 -2.0879 -2.0879 -0.6608 -0.6608 -0.5586 -0.5586 -0.2369 -0.2369 -0.1401 -0.1401 0.1470 0.1470 0.3310 0.3310 1.0531 1.0531 1.0940 1.0940 1.2397 1.2397 1.3122 1.3122 1.8195 1.8195 1.8630 1.8630 2.0621 2.0621 2.0996 2.0996 3.1752 3.1752 3.2448 3.2448 3.3538 3.3538 3.3602 3.3602 3.5148 3.5148 3.6999 3.6999 3.7853 3.7853 3.9119 3.9119 3.9884 3.9884 4.0209 4.0209 4.0644 4.0644 4.1307 4.1307 4.1968 4.1968 4.2463 4.2463 4.3998 4.3998 4.4414 4.4414 4.4662 4.4662 4.4959 4.4959 9.3360 9.3360 9.3614 9.3614 11.2231 11.2231 11.2668 11.2668 12.1358 12.1358 12.5621 12.5621 12.7867 12.7867 12.9502 12.9502 13.2892 13.2892 13.6203 13.6203 14.3736 14.3737 14.4258 14.4258 14.9516 14.9517 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 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 0.0000 0.0000 k = 0.2000 0.5774 0.1598 ( 14941 PWs) bands (ev): -43.8289 -43.8289 -43.8289 -43.8289 -43.8260 -43.8260 -43.8260 -43.8260 -15.9412 -15.9412 -15.9315 -15.9315 -15.9259 -15.9259 -15.9168 -15.9168 -15.7883 -15.7883 -15.7792 -15.7792 -15.7465 -15.7465 -15.7427 -15.7427 -15.7205 -15.7205 -15.7189 -15.7189 -15.6950 -15.6950 -15.6903 -15.6903 -14.5589 -14.5589 -14.5464 -14.5464 -13.6399 -13.6399 -13.6017 -13.6017 -12.7376 -12.7376 -12.6955 -12.6955 -12.0522 -12.0522 -12.0291 -12.0291 -11.6872 -11.6872 -11.6738 -11.6738 -11.2340 -11.2340 -11.2283 -11.2283 -4.0721 -4.0721 -4.0667 -4.0667 -2.1413 -2.1413 -2.0878 -2.0878 -0.6474 -0.6474 -0.5738 -0.5738 -0.2473 -0.2473 -0.1424 -0.1424 0.1449 0.1449 0.3524 0.3524 1.0403 1.0403 1.1583 1.1583 1.2374 1.2374 1.2657 1.2657 1.8256 1.8256 1.8499 1.8499 2.0535 2.0535 2.1037 2.1037 3.1986 3.1986 3.2051 3.2051 3.3228 3.3228 3.4417 3.4417 3.5213 3.5213 3.6223 3.6223 3.8109 3.8109 3.8932 3.8932 4.0027 4.0027 4.0183 4.0183 4.0288 4.0288 4.1478 4.1478 4.2103 4.2103 4.2653 4.2653 4.3713 4.3713 4.4637 4.4637 4.4783 4.4783 4.5037 4.5037 9.2804 9.2804 9.4159 9.4159 11.2357 11.2357 11.2508 11.2509 12.0903 12.0903 12.4529 12.4529 12.6857 12.6857 13.0649 13.0649 13.5124 13.5124 13.6975 13.6975 14.4167 14.4167 14.4471 14.4471 14.6723 14.6723 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 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 0.0000 0.0000 k =-0.2000-0.3464 0.1598 ( 14945 PWs) bands (ev): -43.8312 -43.8312 -43.8312 -43.8312 -43.8236 -43.8236 -43.8236 -43.8236 -15.9441 -15.9441 -15.9334 -15.9334 -15.9235 -15.9235 -15.9149 -15.9149 -15.7900 -15.7900 -15.7834 -15.7834 -15.7428 -15.7428 -15.7393 -15.7393 -15.7284 -15.7284 -15.7216 -15.7216 -15.6968 -15.6968 -15.6903 -15.6903 -14.7998 -14.7998 -14.7821 -14.7821 -13.2939 -13.2939 -13.2663 -13.2663 -12.6868 -12.6868 -12.6493 -12.6493 -12.2116 -12.2116 -12.1727 -12.1727 -11.5269 -11.5269 -11.5219 -11.5219 -11.2548 -11.2548 -11.2445 -11.2445 -4.5884 -4.5884 -4.5760 -4.5760 -1.7581 -1.7581 -1.6905 -1.6905 -0.9281 -0.9281 -0.7963 -0.7963 -0.2371 -0.2371 -0.0391 -0.0391 0.0818 0.0818 0.1703 0.1703 0.9074 0.9074 0.9279 0.9279 1.4388 1.4388 1.5093 1.5093 1.8239 1.8239 1.8387 1.8387 2.5663 2.5663 2.6026 2.6026 3.0899 3.0899 3.1031 3.1031 3.4322 3.4322 3.5032 3.5032 3.6391 3.6391 3.6653 3.6653 3.7563 3.7563 3.7993 3.7993 3.8449 3.8449 3.9184 3.9184 4.0233 4.0233 4.0564 4.0564 4.2441 4.2441 4.3360 4.3360 4.4016 4.4016 4.4247 4.4247 4.4960 4.4960 4.5162 4.5162 9.0319 9.0319 9.1798 9.1798 11.1324 11.1324 11.2318 11.2318 12.1505 12.1505 12.5146 12.5146 12.9171 12.9171 13.1951 13.1951 13.4410 13.4410 13.6184 13.6184 14.1118 14.1118 14.6601 14.6601 14.7891 14.7891 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 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 0.0000 0.0000 k =-0.2000-0.5774 0.1598 ( 14941 PWs) bands (ev): -43.8289 -43.8289 -43.8289 -43.8289 -43.8260 -43.8260 -43.8260 -43.8260 -15.9435 -15.9435 -15.9294 -15.9294 -15.9260 -15.9260 -15.9165 -15.9165 -15.7876 -15.7876 -15.7794 -15.7794 -15.7471 -15.7471 -15.7418 -15.7418 -15.7210 -15.7210 -15.7186 -15.7186 -15.6956 -15.6956 -15.6900 -15.6900 -14.5638 -14.5638 -14.5416 -14.5416 -13.6382 -13.6382 -13.6031 -13.6031 -12.7385 -12.7385 -12.6957 -12.6957 -12.0410 -12.0410 -12.0398 -12.0398 -11.6920 -11.6920 -11.6669 -11.6669 -11.2328 -11.2328 -11.2312 -11.2312 -4.0760 -4.0760 -4.0628 -4.0628 -2.1415 -2.1415 -2.0881 -2.0881 -0.6684 -0.6684 -0.5511 -0.5511 -0.2446 -0.2446 -0.1379 -0.1379 0.1682 0.1682 0.3232 0.3232 1.1175 1.1175 1.1449 1.1449 1.1631 1.1631 1.2704 1.2704 1.8069 1.8069 1.8618 1.8618 2.0540 2.0540 2.0629 2.0629 3.1973 3.1973 3.3070 3.3070 3.3213 3.3213 3.4690 3.4690 3.5555 3.5555 3.6667 3.6667 3.7794 3.7794 3.8027 3.8027 3.9741 3.9741 4.0054 4.0054 4.0324 4.0324 4.1184 4.1184 4.2116 4.2116 4.2913 4.2913 4.4048 4.4048 4.4588 4.4588 4.4752 4.4752 4.4828 4.4828 9.2932 9.2932 9.4036 9.4036 11.2296 11.2296 11.2579 11.2579 12.1092 12.1092 12.5140 12.5140 12.7065 12.7065 13.0576 13.0576 13.3901 13.3901 13.5727 13.5727 14.1762 14.1762 14.8982 14.8982 15.0476 15.0477 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 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 0.0000 0.0000 the Fermi energy is 5.9941 ev ! total energy = -859.21329156 Ry Harris-Foulkes estimate = -859.21329157 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -409.10796316 Ry hartree contribution = 275.72941225 Ry xc contribution = -196.95580507 Ry ewald contribution = -528.87893558 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Na2GeTeO6.save init_run : 3.47s CPU 3.61s WALL ( 1 calls) electrons : 157.63s CPU 159.05s WALL ( 1 calls) Called by init_run: wfcinit : 3.05s CPU 3.12s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 136.89s CPU 138.03s WALL ( 16 calls) sum_band : 19.45s CPU 19.67s WALL ( 16 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.10s CPU 0.10s WALL ( 17 calls) newd : 1.01s CPU 1.05s WALL ( 17 calls) mix_rho : 0.11s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.26s WALL ( 396 calls) cegterg : 134.40s CPU 135.44s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.05s WALL ( 192 calls) addusdens : 0.73s CPU 0.74s WALL ( 16 calls) Called by *egterg: h_psi : 83.73s CPU 84.73s WALL ( 786 calls) s_psi : 7.56s CPU 7.54s WALL ( 786 calls) g_psi : 0.17s CPU 0.12s WALL ( 582 calls) cdiaghg : 29.86s CPU 29.94s WALL ( 774 calls) cegterg:over : 5.60s CPU 5.72s WALL ( 582 calls) cegterg:upda : 4.14s CPU 4.12s WALL ( 582 calls) cegterg:last : 1.82s CPU 1.79s WALL ( 192 calls) cdiaghg:chol : 1.39s CPU 1.32s WALL ( 774 calls) cdiaghg:inve : 0.96s CPU 1.03s WALL ( 774 calls) cdiaghg:para : 2.19s CPU 2.20s WALL ( 1548 calls) Called by h_psi: h_psi:vloc : 72.20s CPU 73.16s WALL ( 786 calls) h_psi:vnl : 11.36s CPU 11.37s WALL ( 786 calls) add_vuspsi : 5.29s CPU 5.29s WALL ( 786 calls) General routines calbec : 8.45s CPU 8.47s WALL ( 978 calls) fft : 0.26s CPU 0.27s WALL ( 511 calls) ffts : 0.05s CPU 0.06s WALL ( 132 calls) fftw : 83.56s CPU 84.73s WALL ( 353948 calls) interpolate : 0.12s CPU 0.13s WALL ( 132 calls) Parallel routines fft_scatter : 47.99s CPU 48.85s WALL ( 354591 calls) PWSCF : 2m48.64s CPU 2m52.24s WALL This run was terminated on: 22:51:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=