Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 14 4 1965 1520 236 Max 18 15 5 1991 1555 261 Sum 613 511 151 71189 55137 8865 bravais-lattice index = 14 lattice parameter (alat) = 7.6893 a.u. unit-cell volume = 2255.5102 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 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)= 7.689295 celldm(2)= 1.000000 celldm(3)= 5.728680 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 5.728680 ) 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 0.174560 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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) As 5.00 74.92160 As( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0581868), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.0581868), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.0581868), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.0581868), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.0581868), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.0581868), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.0581868), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.0581868), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.0581868), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.0581868), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.0581868), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.0581868), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 71189 G-vectors FFT dimensions: ( 32, 32, 180) Smooth grid: 55137 G-vectors FFT dimensions: ( 27, 27, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 416, 80) NL pseudopotentials 0.98 Mb ( 208, 308) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 1967) G-vector shells 0.01 Mb ( 992) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.03 Mb ( 416, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.75 Mb ( 308, 2, 80) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 65.99687, renormalised to 66.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 37.0 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.03E-04, avg # of iterations = 1.8 total cpu time spent up to now is 13.1 secs total energy = -293.07996870 Ry Harris-Foulkes estimate = -293.45745956 Ry estimated scf accuracy < 0.46297792 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-04, avg # of iterations = 5.3 total cpu time spent up to now is 21.6 secs total energy = -290.00704150 Ry Harris-Foulkes estimate = -296.77618072 Ry estimated scf accuracy < 94.62753401 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-04, avg # of iterations = 6.8 total cpu time spent up to now is 30.6 secs total energy = -291.87795053 Ry Harris-Foulkes estimate = -294.97100039 Ry estimated scf accuracy < 60.88230027 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-04, avg # of iterations = 5.2 total cpu time spent up to now is 38.5 secs total energy = -293.41634143 Ry Harris-Foulkes estimate = -293.43434884 Ry estimated scf accuracy < 0.09711377 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 2.5 total cpu time spent up to now is 43.1 secs total energy = -293.42090550 Ry Harris-Foulkes estimate = -293.43180733 Ry estimated scf accuracy < 0.04020342 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-05, avg # of iterations = 2.7 total cpu time spent up to now is 47.7 secs total energy = -293.42538811 Ry Harris-Foulkes estimate = -293.42704050 Ry estimated scf accuracy < 0.00494436 Ry iteration # 7 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-06, avg # of iterations = 3.5 total cpu time spent up to now is 52.8 secs total energy = -293.42626441 Ry Harris-Foulkes estimate = -293.42635352 Ry estimated scf accuracy < 0.00034461 Ry iteration # 8 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-07, avg # of iterations = 4.8 total cpu time spent up to now is 59.0 secs total energy = -293.42633611 Ry Harris-Foulkes estimate = -293.42638019 Ry estimated scf accuracy < 0.00018672 Ry iteration # 9 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 2.3 total cpu time spent up to now is 64.0 secs total energy = -293.42635903 Ry Harris-Foulkes estimate = -293.42636089 Ry estimated scf accuracy < 0.00001572 Ry iteration # 10 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-08, avg # of iterations = 2.5 total cpu time spent up to now is 68.7 secs total energy = -293.42636065 Ry Harris-Foulkes estimate = -293.42636121 Ry estimated scf accuracy < 0.00000357 Ry iteration # 11 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-09, avg # of iterations = 2.0 total cpu time spent up to now is 72.8 secs total energy = -293.42636076 Ry Harris-Foulkes estimate = -293.42636088 Ry estimated scf accuracy < 0.00000092 Ry iteration # 12 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 3.9 total cpu time spent up to now is 77.7 secs total energy = -293.42636083 Ry Harris-Foulkes estimate = -293.42636089 Ry estimated scf accuracy < 0.00000022 Ry iteration # 13 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-10, avg # of iterations = 3.2 total cpu time spent up to now is 82.4 secs total energy = -293.42636087 Ry Harris-Foulkes estimate = -293.42636088 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 1.4 total cpu time spent up to now is 86.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6775 PWs) bands (ev): -7.4406 -7.4406 -7.3668 -7.3668 -7.2035 -7.2035 -7.0398 -7.0398 -5.7596 -5.7596 -4.6433 -4.6433 -4.5607 -4.5607 -2.5605 -2.5605 -2.5033 -2.5033 -1.5811 -1.5811 -1.0201 -1.0201 0.5009 0.5009 3.5257 3.5257 3.8215 3.8215 4.0376 4.0376 4.1122 4.1122 4.1851 4.1851 4.4314 4.4314 4.4332 4.4332 4.4701 4.4701 4.4709 4.4709 4.5693 4.5693 4.5868 4.5868 4.7771 4.7771 5.5224 5.5224 5.5801 5.5801 5.9069 5.9069 5.9741 5.9741 6.0384 6.0384 6.3720 6.3720 6.5267 6.5267 6.6217 6.6217 6.6995 6.6995 6.7158 6.7158 7.1319 7.1319 7.1443 7.1443 7.4857 7.4857 7.4880 7.4880 7.5361 7.5361 7.6069 7.6069 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 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 0.0582 ( 6799 PWs) bands (ev): -7.4327 -7.4327 -7.3823 -7.3823 -7.1874 -7.1874 -7.0490 -7.0490 -5.7560 -5.7560 -4.7046 -4.7046 -4.4933 -4.4933 -2.7597 -2.7597 -2.1773 -2.1773 -1.7911 -1.7911 -0.9335 -0.9335 0.4856 0.4856 3.5886 3.5886 3.7520 3.7520 4.0445 4.0445 4.1102 4.1102 4.2080 4.2080 4.2860 4.2860 4.4688 4.4688 4.4722 4.4722 4.5688 4.5688 4.5872 4.5872 4.6061 4.6061 4.7329 4.7329 5.5204 5.5204 5.5791 5.5791 5.9068 5.9068 5.9770 5.9770 6.0398 6.0398 6.3573 6.3573 6.5476 6.5476 6.6071 6.6071 6.7107 6.7107 6.7326 6.7326 7.0120 7.0120 7.3043 7.3043 7.3642 7.3642 7.4498 7.4498 7.5837 7.5837 7.7272 7.7272 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 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 0.1650-0.0000 ( 6864 PWs) bands (ev): -7.2353 -7.2353 -7.1643 -7.1643 -7.0020 -7.0020 -6.8431 -6.8431 -5.5693 -5.5693 -4.5093 -4.5093 -4.4270 -4.4270 -2.6066 -2.6066 -2.5307 -2.5307 -1.8090 -1.8090 -1.3254 -1.3254 0.1983 0.1983 2.6315 2.6315 2.7143 2.7143 3.0337 3.0337 3.3834 3.3834 3.6847 3.6847 3.7904 3.7904 3.8337 3.8337 3.9941 3.9941 4.1019 4.1019 4.2678 4.2678 4.6461 4.6461 4.8218 4.8218 5.0948 5.0948 5.3271 5.3271 5.4640 5.4640 5.9711 5.9711 6.0569 6.0569 6.2289 6.2289 6.3066 6.3066 6.4337 6.4337 6.6892 6.6892 7.1095 7.1095 7.3666 7.3666 7.6395 7.6395 7.6840 7.6840 7.7455 7.7455 7.9874 7.9874 8.1725 8.1725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.0582 ( 6848 PWs) bands (ev): -7.2278 -7.2278 -7.1788 -7.1788 -6.9871 -6.9871 -6.8517 -6.8517 -5.5659 -5.5659 -4.5649 -4.5649 -4.3661 -4.3661 -2.7616 -2.7616 -2.2916 -2.2916 -1.9366 -1.9366 -1.2885 -1.2885 0.1972 0.1972 2.6426 2.6426 2.6937 2.6937 3.0836 3.0836 3.3123 3.3123 3.6940 3.6940 3.7790 3.7790 3.8478 3.8478 4.0042 4.0042 4.0778 4.0778 4.3427 4.3427 4.6827 4.6827 4.7664 4.7664 5.0125 5.0125 5.3454 5.3454 5.5575 5.5575 5.8400 5.8400 6.0976 6.0976 6.2225 6.2225 6.3396 6.3396 6.4713 6.4713 6.6599 6.6599 7.1835 7.1835 7.3643 7.3643 7.4951 7.4951 7.6153 7.6153 7.8781 7.8781 7.9997 7.9997 8.1865 8.1865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 6892 PWs) bands (ev): -6.6409 -6.6409 -6.5809 -6.5809 -6.4232 -6.4232 -6.2842 -6.2842 -5.0424 -5.0424 -4.2121 -4.2121 -4.1102 -4.1102 -3.0291 -3.0291 -2.7776 -2.7776 -2.6277 -2.6277 -2.2077 -2.2077 -0.4598 -0.4598 1.3963 1.3963 1.6433 1.6433 1.9940 1.9940 2.5703 2.5703 3.0284 3.0284 3.0804 3.0804 3.2647 3.2647 3.3436 3.3436 3.4204 3.4204 3.4714 3.4714 3.7874 3.7874 4.0381 4.0381 4.2021 4.2021 4.7040 4.7040 5.0065 5.0065 5.2908 5.2908 5.3728 5.3728 5.7763 5.7763 6.0267 6.0267 6.1905 6.1905 6.5474 6.5474 7.2153 7.2153 7.5825 7.5825 7.8337 7.8337 8.1389 8.1389 8.2622 8.2622 8.3717 8.3717 8.4848 8.4848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0582 ( 6895 PWs) bands (ev): -6.6355 -6.6355 -6.5908 -6.5908 -6.4136 -6.4136 -6.2896 -6.2896 -5.0407 -5.0407 -4.2252 -4.2252 -4.0988 -4.0988 -2.9694 -2.9694 -2.8898 -2.8898 -2.5657 -2.5657 -2.2167 -2.2167 -0.4600 -0.4600 1.4086 1.4086 1.5956 1.5956 2.0927 2.0927 2.4737 2.4737 2.9707 2.9707 3.1282 3.1282 3.2590 3.2590 3.3391 3.3391 3.4586 3.4586 3.6086 3.6086 3.7045 3.7045 3.9177 3.9177 4.4333 4.4333 4.6094 4.6094 4.8212 4.8212 5.2605 5.2605 5.5645 5.5645 5.7103 5.7103 6.0642 6.0642 6.2305 6.2305 6.6213 6.6213 7.0656 7.0656 7.6615 7.6615 7.8027 7.8027 7.9117 7.9117 8.1682 8.1682 8.4041 8.4041 8.7704 8.7704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6918 PWs) bands (ev): -5.7863 -5.7863 -5.7629 -5.7629 -5.6321 -5.6321 -5.5596 -5.5596 -4.4753 -4.4753 -4.2083 -4.2083 -4.1767 -4.1767 -3.7603 -3.7603 -3.5761 -3.5761 -3.4303 -3.4303 -2.9510 -2.9510 -1.1302 -1.1302 1.0254 1.0254 1.1114 1.1114 1.6782 1.6782 2.0230 2.0230 2.5370 2.5370 2.6678 2.6678 2.8751 2.8751 2.8976 2.8976 3.0158 3.0158 3.1470 3.1470 3.1852 3.1852 3.3592 3.3592 4.0259 4.0259 4.2284 4.2284 4.4438 4.4438 4.7168 4.7168 5.2155 5.2155 5.5432 5.5432 5.8241 5.8241 5.9392 5.9392 6.0555 6.0555 7.1267 7.1267 7.3210 7.3210 7.6504 7.6504 8.0189 8.0189 8.1296 8.1296 8.2376 8.2376 8.7768 8.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0582 ( 6914 PWs) bands (ev): -5.7878 -5.7878 -5.7605 -5.7605 -5.6345 -5.6345 -5.5581 -5.5581 -4.4729 -4.4729 -4.2430 -4.2430 -4.1392 -4.1392 -3.7544 -3.7544 -3.6074 -3.6074 -3.4074 -3.4074 -2.9537 -2.9537 -1.1302 -1.1302 0.9627 0.9627 1.3035 1.3035 1.4315 1.4315 2.2112 2.2112 2.5626 2.5626 2.6274 2.6274 2.8681 2.8681 2.9378 2.9378 2.9699 2.9699 3.0439 3.0439 3.1265 3.1265 3.5952 3.5952 3.7052 3.7052 4.3567 4.3567 4.6308 4.6308 4.8992 4.8992 5.0048 5.0048 5.3226 5.3226 5.8127 5.8127 5.9149 5.9149 6.2699 6.2699 6.9446 6.9446 7.4314 7.4314 7.8301 7.8301 8.0432 8.0432 8.1341 8.1341 8.2268 8.2268 8.6338 8.6338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0067 0.0067 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 = 0.1429 0.2474-0.0000 ( 6877 PWs) bands (ev): -6.8340 -6.8340 -6.7695 -6.7695 -6.6100 -6.6100 -6.4628 -6.4628 -5.2079 -5.2079 -4.2805 -4.2805 -4.1998 -4.1998 -2.7961 -2.7961 -2.7300 -2.7300 -2.3109 -2.3109 -1.9516 -1.9516 -0.2763 -0.2763 1.8148 1.8148 1.9369 1.9369 2.4905 2.4905 2.5636 2.5636 2.7654 2.7654 2.9842 2.9842 3.0956 3.0956 3.1758 3.1758 3.5347 3.5347 3.8723 3.8723 4.2775 4.2775 4.3970 4.3970 4.5176 4.5176 4.7288 4.7288 5.2863 5.2863 5.4584 5.4584 5.8986 5.8986 5.9518 5.9518 6.1554 6.1554 6.3130 6.3130 6.7162 6.7162 7.2643 7.2643 7.4952 7.4952 7.7957 7.7957 7.8588 7.8588 8.1737 8.1737 8.5387 8.5387 8.6735 8.6736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0582 ( 6872 PWs) bands (ev): -6.8270 -6.8270 -6.7827 -6.7827 -6.5970 -6.5970 -6.4703 -6.4703 -5.2048 -5.2048 -4.3282 -4.3282 -4.1475 -4.1475 -2.9039 -2.9039 -2.5649 -2.5649 -2.3864 -2.3864 -1.9405 -1.9405 -0.2764 -0.2764 1.8082 1.8082 1.9534 1.9534 2.4436 2.4436 2.5680 2.5680 2.8105 2.8105 2.9753 2.9753 3.0974 3.0974 3.1662 3.1662 3.5960 3.5960 3.8160 3.8160 4.2558 4.2558 4.4158 4.4158 4.5189 4.5189 4.6585 4.6585 5.4206 5.4206 5.5326 5.5326 5.7838 5.7838 5.9819 5.9819 6.0837 6.0837 6.3090 6.3090 6.6833 6.6833 7.1991 7.1991 7.6597 7.6597 7.8566 7.8566 8.0146 8.0146 8.1222 8.1222 8.3369 8.3369 8.4316 8.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 6918 PWs) bands (ev): -6.0830 -6.0830 -6.0375 -6.0375 -5.8887 -5.8887 -5.7769 -5.7769 -4.6019 -4.6019 -4.0690 -4.0690 -3.9531 -3.9531 -3.4861 -3.4861 -3.2900 -3.2900 -3.2438 -3.2438 -2.8838 -2.8838 -0.9466 -0.9466 1.2219 1.2219 1.3945 1.3945 1.8398 1.8398 2.0302 2.0302 2.1309 2.1309 2.2987 2.2987 2.4070 2.4070 2.6999 2.6999 3.0071 3.0071 3.2898 3.2898 3.4668 3.4668 3.7915 3.7915 3.9266 3.9266 4.1468 4.1468 4.8227 4.8227 4.9714 4.9714 5.3120 5.3120 5.6591 5.6591 5.8858 5.8858 6.1029 6.1029 6.4605 6.4605 7.4094 7.4094 7.5441 7.5441 7.9216 7.9216 8.1480 8.1480 8.3705 8.3705 8.5326 8.5326 8.8449 8.8449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.0582 ( 6918 PWs) bands (ev): -6.0794 -6.0794 -6.0435 -6.0435 -5.8837 -5.8837 -5.7797 -5.7797 -4.6020 -4.6020 -4.0467 -4.0467 -3.9832 -3.9832 -3.4473 -3.4473 -3.3465 -3.3465 -3.2185 -3.2185 -2.8835 -2.8835 -0.9466 -0.9466 1.2583 1.2583 1.3383 1.3383 1.8539 1.8539 2.0389 2.0389 2.1308 2.1308 2.2894 2.2894 2.4784 2.4784 2.6957 2.6957 2.9072 2.9072 3.1986 3.1986 3.5995 3.5995 3.7580 3.7580 4.0140 4.0140 4.1603 4.1603 4.7732 4.7732 4.9197 4.9197 5.2951 5.2951 5.6433 5.6433 5.8870 5.8870 6.2052 6.2052 6.4683 6.4683 7.3017 7.3017 7.6179 7.6179 7.8362 7.8362 8.1604 8.1604 8.4102 8.4102 8.6344 8.6344 8.8545 8.8545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 6903 PWs) bands (ev): -5.3706 -5.3706 -5.3653 -5.3653 -5.2936 -5.2936 -5.2588 -5.2588 -4.3979 -4.3979 -4.3757 -4.3757 -4.2415 -4.2415 -4.0190 -4.0190 -3.7143 -3.7143 -3.7085 -3.7085 -3.2018 -3.2018 -1.3620 -1.3620 0.9650 0.9650 1.3212 1.3212 1.4274 1.4274 1.9479 1.9479 2.0704 2.0704 2.1343 2.1343 2.4259 2.4259 2.5142 2.5142 2.6526 2.6526 2.9473 2.9473 3.0570 3.0570 3.5336 3.5336 3.6736 3.6736 4.0532 4.0532 4.3364 4.3364 4.9454 4.9454 5.1106 5.1106 5.6375 5.6375 5.7371 5.7371 5.7604 5.7604 6.2090 6.2090 7.5912 7.5912 7.7557 7.7557 7.9994 7.9994 8.0690 8.0690 8.1578 8.1578 8.2968 8.2968 8.6368 8.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.0582 ( 6910 PWs) bands (ev): -5.3704 -5.3704 -5.3657 -5.3657 -5.2934 -5.2934 -5.2590 -5.2590 -4.4155 -4.4155 -4.3425 -4.3425 -4.2624 -4.2624 -4.0115 -4.0115 -3.7244 -3.7244 -3.7007 -3.7007 -3.2017 -3.2017 -1.3620 -1.3620 1.0120 1.0120 1.1509 1.1509 1.6309 1.6309 1.9144 1.9144 2.0705 2.0705 2.1147 2.1147 2.3743 2.3743 2.4344 2.4344 2.6290 2.6290 3.0940 3.0940 3.1824 3.1824 3.4425 3.4425 3.5867 3.5867 4.0786 4.0786 4.4351 4.4351 4.7049 4.7049 5.3559 5.3559 5.3973 5.3973 5.6338 5.6338 6.0612 6.0612 6.3110 6.3110 7.3218 7.3218 7.5465 7.5465 7.8532 7.8532 8.1081 8.1081 8.4157 8.4157 8.5368 8.5368 8.8596 8.8596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 6907 PWs) bands (ev): -5.2547 -5.2547 -5.2354 -5.2354 -5.1174 -5.1174 -5.0576 -5.0576 -4.2815 -4.2815 -4.2426 -4.2426 -4.1622 -4.1622 -4.1277 -4.1277 -3.9535 -3.9535 -3.7584 -3.7584 -3.4729 -3.4729 -1.4597 -1.4597 1.1254 1.1254 1.1861 1.1861 1.3855 1.3855 1.4901 1.4901 1.7049 1.7049 2.1384 2.1384 2.3250 2.3250 2.5510 2.5510 2.6012 2.6012 2.6668 2.6668 2.7459 2.7459 3.5268 3.5268 3.6595 3.6595 3.7142 3.7142 4.0765 4.0765 4.8587 4.8587 5.2298 5.2298 5.5539 5.5539 5.7662 5.7662 5.9015 5.9015 6.3130 6.3130 7.6118 7.6118 7.7455 7.7455 8.1690 8.1690 8.1864 8.1864 8.8763 8.8764 9.0393 9.0393 9.1618 9.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.0582 ( 6908 PWs) bands (ev): -5.2519 -5.2519 -5.2390 -5.2390 -5.1154 -5.1154 -5.0588 -5.0588 -4.2803 -4.2803 -4.2446 -4.2446 -4.1600 -4.1600 -4.1291 -4.1291 -3.9534 -3.9534 -3.7584 -3.7584 -3.4729 -3.4729 -1.4597 -1.4597 1.1014 1.1014 1.2254 1.2254 1.3708 1.3708 1.4641 1.4641 1.7926 1.7926 2.1075 2.1075 2.2110 2.2110 2.4281 2.4281 2.6699 2.6699 2.7139 2.7139 3.0045 3.0045 3.3890 3.3890 3.5510 3.5510 3.6542 3.6542 4.1842 4.1842 4.9988 4.9988 5.3092 5.3092 5.4406 5.4406 5.5805 5.5805 5.9517 5.9517 6.3369 6.3369 7.7065 7.7065 7.8339 7.8339 8.1215 8.1215 8.2139 8.2139 8.6776 8.6776 8.8042 8.8042 9.1837 9.1837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0582 ( 6848 PWs) bands (ev): -7.2275 -7.2275 -7.1793 -7.1793 -6.9866 -6.9866 -6.8519 -6.8519 -5.5657 -5.5657 -4.5677 -4.5677 -4.3626 -4.3626 -2.7748 -2.7748 -2.2447 -2.2447 -1.9814 -1.9814 -1.2769 -1.2769 0.1957 0.1957 2.6319 2.6319 2.7154 2.7154 3.0345 3.0345 3.3501 3.3501 3.7244 3.7244 3.7860 3.7860 3.8619 3.8619 3.9899 3.9899 4.0968 4.0968 4.2697 4.2697 4.6225 4.6225 4.7406 4.7406 5.1603 5.1603 5.3658 5.3658 5.5099 5.5099 5.8677 5.8677 6.0978 6.0978 6.1825 6.1825 6.2951 6.2951 6.4186 6.4186 6.8771 6.8771 6.9714 6.9714 7.4304 7.4304 7.5064 7.5064 7.6549 7.6549 7.8145 7.8145 8.0388 8.0388 8.2488 8.2489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4923 0.4923 0.0009 0.0009 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 0.3299-0.0582 ( 6895 PWs) bands (ev): -6.6332 -6.6332 -6.5946 -6.5946 -6.4100 -6.4100 -6.2919 -6.2919 -5.0391 -5.0391 -4.2515 -4.2515 -4.0670 -4.0670 -3.0560 -3.0560 -2.7569 -2.7569 -2.6225 -2.6225 -2.2132 -2.2132 -0.4599 -0.4599 1.4281 1.4281 1.5553 1.5553 2.1580 2.1580 2.4345 2.4345 2.9709 2.9709 3.1182 3.1182 3.2466 3.2466 3.2955 3.2955 3.4741 3.4741 3.5294 3.5294 3.8694 3.8694 3.9863 3.9863 4.2707 4.2707 4.6719 4.6719 4.8516 4.8516 5.1623 5.1623 5.5356 5.5356 5.8661 5.8661 6.0624 6.0624 6.2672 6.2672 6.4002 6.4002 7.2782 7.2782 7.5077 7.5077 7.9048 7.9048 8.0243 8.0243 8.1059 8.1059 8.2819 8.2819 8.7995 8.7995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0582 ( 6914 PWs) bands (ev): -5.7828 -5.7828 -5.7674 -5.7674 -5.6303 -5.6303 -5.5604 -5.5604 -4.4748 -4.4748 -4.2410 -4.2410 -4.1315 -4.1315 -3.7953 -3.7953 -3.5394 -3.5394 -3.4438 -3.4438 -2.9521 -2.9521 -1.1301 -1.1301 0.9904 0.9904 1.1743 1.1743 1.6177 1.6177 2.0426 2.0426 2.5517 2.5517 2.6986 2.6986 2.8792 2.8792 2.9101 2.9101 3.0546 3.0546 3.1134 3.1134 3.1383 3.1383 3.3279 3.3279 3.9717 3.9717 4.3160 4.3160 4.5373 4.5373 4.6574 4.6574 5.1139 5.1139 5.5614 5.5614 5.8076 5.8076 5.9353 5.9353 6.1870 6.1870 7.0196 7.0196 7.3028 7.3028 7.6763 7.6763 7.9061 7.9061 8.1210 8.1210 8.4111 8.4111 8.8872 8.8873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.0582 ( 6918 PWs) bands (ev): -6.0763 -6.0763 -6.0482 -6.0482 -5.8797 -5.8797 -5.7822 -5.7822 -4.6000 -4.6000 -4.0766 -4.0766 -3.9498 -3.9498 -3.4509 -3.4509 -3.3600 -3.3600 -3.2052 -3.2052 -2.8850 -2.8850 -0.9466 -0.9466 1.2027 1.2027 1.4678 1.4678 1.7127 1.7127 2.0380 2.0380 2.1565 2.1565 2.3596 2.3596 2.4640 2.4640 2.6625 2.6625 2.9872 2.9872 3.1881 3.1881 3.5803 3.5803 3.6712 3.6712 4.0530 4.0530 4.1264 4.1264 4.7212 4.7212 5.1348 5.1348 5.2899 5.2899 5.6979 5.6979 5.8092 5.8092 6.0542 6.0542 6.3814 6.3814 7.5244 7.5244 7.7658 7.7658 8.0019 8.0019 8.1041 8.1041 8.2330 8.2330 8.4073 8.4073 8.6092 8.6092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8767 ev ! total energy = -293.42636087 Ry Harris-Foulkes estimate = -293.42636087 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 43.45970457 Ry hartree contribution = 10.62917754 Ry xc contribution = -168.38539234 Ry ewald contribution = -179.12979008 Ry smearing contrib. (-TS) = -0.00006056 Ry convergence has been achieved in 14 iterations Writing output data file GeTe7As4.save init_run : 2.14s CPU 2.21s WALL ( 1 calls) electrons : 81.06s CPU 82.13s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.54s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 69.06s CPU 69.97s WALL ( 15 calls) sum_band : 10.56s CPU 10.65s WALL ( 15 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.05s CPU 0.05s WALL ( 15 calls) newd : 1.36s CPU 1.39s WALL ( 15 calls) mix_rho : 0.05s CPU 0.05s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.37s WALL ( 620 calls) cegterg : 64.43s CPU 65.15s WALL ( 300 calls) Called by sum_band: sum_band:bec : 2.58s CPU 2.60s WALL ( 300 calls) addusdens : 0.53s CPU 0.54s WALL ( 15 calls) Called by *egterg: h_psi : 38.67s CPU 39.22s WALL ( 1331 calls) s_psi : 4.71s CPU 4.65s WALL ( 1331 calls) g_psi : 0.08s CPU 0.10s WALL ( 1011 calls) cdiaghg : 14.17s CPU 14.31s WALL ( 1291 calls) cegterg:over : 2.90s CPU 2.89s WALL ( 1011 calls) cegterg:upda : 2.28s CPU 2.27s WALL ( 1011 calls) cegterg:last : 0.98s CPU 1.01s WALL ( 325 calls) cdiaghg:chol : 0.82s CPU 0.85s WALL ( 1291 calls) cdiaghg:inve : 0.57s CPU 0.58s WALL ( 1291 calls) cdiaghg:para : 1.05s CPU 1.05s WALL ( 2582 calls) Called by h_psi: h_psi:vloc : 28.63s CPU 29.10s WALL ( 1331 calls) h_psi:vnl : 9.93s CPU 9.99s WALL ( 1331 calls) add_vuspsi : 5.29s CPU 5.35s WALL ( 1331 calls) General routines calbec : 6.26s CPU 6.28s WALL ( 1631 calls) fft : 0.12s CPU 0.11s WALL ( 459 calls) ffts : 0.02s CPU 0.02s WALL ( 120 calls) fftw : 32.07s CPU 32.50s WALL ( 310860 calls) interpolate : 0.06s CPU 0.05s WALL ( 120 calls) Parallel routines fft_scatter : 10.99s CPU 11.35s WALL ( 311439 calls) PWSCF : 1m26.57s CPU 1m29.26s WALL This run was terminated on: 19:36:10 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=