Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6: 4 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 file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 60 26 7 2908 818 127 Max 61 27 8 2915 843 134 Sum 2185 955 265 104783 29933 4633 bravais-lattice index = 14 lattice parameter (alat) = 7.6279 a.u. unit-cell volume = 488.1267 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 7.627879 celldm(2)= 1.000000 celldm(3)= 1.269962 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 1.269962 ) 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 0.787425 ) PseudoPot. # 1 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 PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Te 6.00 127.60000 Te( 1.00) Pd 18.00 106.42000 Pd( 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1574851), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3149702), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1574851), wk = 0.0244898 k( 6) = ( 0.0000000 0.1649572 0.3149702), wk = 0.0244898 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1574851), wk = 0.0244898 k( 9) = ( 0.0000000 0.3299144 0.3149702), wk = 0.0244898 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1574851), wk = 0.0244898 k( 12) = ( 0.0000000 0.4948717 0.3149702), wk = 0.0244898 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1574851), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3149702), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1574851), wk = 0.0489796 k( 18) = ( 0.1428571 0.4123930 0.3149702), wk = 0.0489796 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1574851), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3149702), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1574851), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3149702), wk = 0.0489796 k( 25) = ( 0.0000000 0.1649572 -0.1574851), wk = 0.0244898 k( 26) = ( 0.0000000 0.1649572 -0.3149702), wk = 0.0244898 k( 27) = ( 0.0000000 0.3299144 -0.1574851), wk = 0.0244898 k( 28) = ( 0.0000000 0.3299144 -0.3149702), wk = 0.0244898 k( 29) = ( 0.0000000 0.4948717 -0.1574851), wk = 0.0244898 k( 30) = ( 0.0000000 0.4948717 -0.3149702), wk = 0.0244898 k( 31) = ( -0.1428571 0.4123930 -0.1574851), wk = 0.0489796 k( 32) = ( -0.1428571 0.4123930 -0.3149702), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0244898 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0244898 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0244898 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0244898 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0244898 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0244898 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0489796 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 k( 25) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0244898 k( 26) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0244898 k( 27) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0244898 k( 28) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0244898 k( 29) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0244898 k( 30) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0244898 k( 31) = ( -0.1428571 0.4285714 -0.2000000), wk = 0.0489796 k( 32) = ( -0.1428571 0.4285714 -0.4000000), wk = 0.0489796 Dense grid: 104783 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 29933 G-vectors FFT dimensions: ( 40, 40, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 222, 38) NL pseudopotentials 0.17 Mb ( 111, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2911) G-vector shells 0.01 Mb ( 1339) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 222, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.12 Mb ( 102, 2, 38) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 29.99918, renormalised to 30.00000 Starting wfc are 36 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.5 secs per-process dynamical memory: 52.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 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 6.2 secs total energy = -316.32032589 Ry Harris-Foulkes estimate = -316.74564108 Ry estimated scf accuracy < 0.50356669 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 2.9 total cpu time spent up to now is 8.8 secs total energy = -315.89362176 Ry Harris-Foulkes estimate = -317.37481761 Ry estimated scf accuracy < 5.20119759 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 2.2 total cpu time spent up to now is 11.3 secs total energy = -316.63390851 Ry Harris-Foulkes estimate = -316.64527999 Ry estimated scf accuracy < 0.03125767 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 2.4 total cpu time spent up to now is 13.4 secs total energy = -316.64000707 Ry Harris-Foulkes estimate = -316.64014009 Ry estimated scf accuracy < 0.00041310 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 4.2 total cpu time spent up to now is 16.4 secs total energy = -316.64014373 Ry Harris-Foulkes estimate = -316.64015683 Ry estimated scf accuracy < 0.00003520 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 18.5 secs total energy = -316.64014814 Ry Harris-Foulkes estimate = -316.64014893 Ry estimated scf accuracy < 0.00000207 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-09, avg # of iterations = 3.0 total cpu time spent up to now is 20.9 secs total energy = -316.64014861 Ry Harris-Foulkes estimate = -316.64014865 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 2.1 total cpu time spent up to now is 23.1 secs total energy = -316.64014863 Ry Harris-Foulkes estimate = -316.64014863 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-11, avg # of iterations = 2.1 total cpu time spent up to now is 25.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -74.7778 -74.7778 -43.6061 -43.6061 -39.1814 -39.1814 -39.0960 -39.0960 -3.1276 -3.1276 0.2974 0.2974 4.2878 4.2878 5.0945 5.0945 5.1109 5.1109 6.8704 6.8704 6.9666 6.9666 8.2235 8.2235 9.8819 9.8819 10.7266 10.7266 11.2727 11.2727 11.5949 11.5949 12.4318 12.4318 13.5862 13.5862 15.8513 15.8514 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 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 0.1575 ( 3738 PWs) bands (ev): -74.7778 -74.7778 -43.6061 -43.6061 -39.1813 -39.1813 -39.0960 -39.0960 -2.9423 -2.9423 -0.2755 -0.2755 4.9362 4.9362 5.1361 5.1361 5.1749 5.1749 6.8682 6.8682 6.9532 6.9532 8.2650 8.2650 9.6474 9.6474 10.4305 10.4305 11.4185 11.4185 11.8119 11.8119 12.0110 12.0110 13.9105 13.9105 16.3389 16.3389 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 0.9997 0.9997 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 0.3150 ( 3744 PWs) bands (ev): -74.7778 -74.7778 -43.6061 -43.6061 -39.1813 -39.1813 -39.0960 -39.0960 -2.4529 -2.4529 -1.2310 -1.2310 5.1514 5.1514 5.1779 5.1779 6.1051 6.1051 6.8891 6.8891 6.9333 6.9333 8.4158 8.4158 9.4411 9.4411 10.1247 10.1247 10.1391 10.1391 12.1727 12.1727 12.5650 12.5650 14.8624 14.8624 15.9607 15.9607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3734 PWs) bands (ev): -74.7777 -74.7777 -43.6063 -43.6063 -39.1820 -39.1820 -39.0961 -39.0961 -2.9213 -2.9213 0.1758 0.1758 4.5188 4.5188 5.2109 5.2109 5.2621 5.2621 6.7488 6.7488 6.8596 6.8596 8.0596 8.0596 8.9773 8.9773 9.6207 9.6207 10.8340 10.8340 11.9171 11.9171 12.4360 12.4360 14.6534 14.6534 16.1689 16.1689 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 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 0.1575 ( 3730 PWs) bands (ev): -74.7777 -74.7777 -43.6063 -43.6063 -39.1820 -39.1820 -39.0961 -39.0961 -2.7388 -2.7388 -0.3057 -0.3057 4.7294 4.7294 5.2689 5.2689 5.5872 5.5872 6.7532 6.7532 6.8291 6.8291 8.2019 8.2019 9.0302 9.0302 9.5549 9.5549 10.1237 10.1237 12.0688 12.0688 12.5991 12.5991 15.0384 15.0384 16.3217 16.3217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3150 ( 3759 PWs) bands (ev): -74.7778 -74.7778 -43.6063 -43.6063 -39.1820 -39.1820 -39.0961 -39.0961 -2.2587 -2.2587 -1.1619 -1.1619 4.8830 4.8830 5.2896 5.2896 6.2126 6.2126 6.7051 6.7051 6.8347 6.8347 8.3442 8.3442 8.8717 8.8717 9.5963 9.5963 10.5199 10.5199 11.3775 11.3775 12.2282 12.2282 15.5018 15.5018 16.3113 16.3113 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 0.8224 0.8224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3738 PWs) bands (ev): -74.7777 -74.7777 -43.6068 -43.6068 -39.1834 -39.1834 -39.0962 -39.0962 -2.3487 -2.3487 -0.1563 -0.1563 5.0987 5.0987 5.4578 5.4578 5.5754 5.5754 6.1877 6.1877 6.7391 6.7391 7.4814 7.4814 8.1886 8.1886 8.5437 8.5437 9.5697 9.5697 11.6827 11.6827 12.6503 12.6503 14.5487 14.5487 17.2525 17.2525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1575 ( 3728 PWs) bands (ev): -74.7777 -74.7777 -43.6068 -43.6068 -39.1834 -39.1834 -39.0962 -39.0962 -2.1696 -2.1696 -0.4658 -0.4658 4.8316 4.8316 5.5597 5.5597 5.8558 5.8558 6.4486 6.4486 6.7006 6.7006 7.7293 7.7293 8.1638 8.1638 8.3977 8.3977 8.8328 8.8328 12.2667 12.2667 12.7210 12.7210 15.2486 15.2486 15.7648 15.7648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3150 ( 3747 PWs) bands (ev): -74.7777 -74.7777 -43.6068 -43.6068 -39.1834 -39.1834 -39.0962 -39.0962 -1.7273 -1.7273 -1.0412 -1.0412 4.5993 4.5993 5.5032 5.5032 5.6296 5.6296 6.5761 6.5761 6.8550 6.8550 7.7067 7.7067 8.3068 8.3068 8.8929 8.8929 9.6516 9.6516 11.4890 11.4890 12.0262 12.0262 15.3007 15.3007 15.8564 15.8564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3738 PWs) bands (ev): -74.7776 -74.7776 -43.6071 -43.6071 -39.1845 -39.1845 -39.0963 -39.0963 -1.5944 -1.5944 -0.6549 -0.6549 4.6981 4.6981 5.7158 5.7158 5.9540 5.9540 6.5857 6.5857 6.9185 6.9185 7.3141 7.3141 7.6866 7.6866 7.7473 7.7473 8.4015 8.4015 10.8616 10.8616 12.9215 12.9215 14.3438 14.3438 16.5705 16.5705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1575 ( 3738 PWs) bands (ev): -74.7776 -74.7776 -43.6071 -43.6071 -39.1845 -39.1845 -39.0963 -39.0963 -1.4340 -1.4340 -0.7911 -0.7911 4.5396 4.5396 5.6852 5.6852 5.8419 5.8419 6.4684 6.4684 6.8674 6.8674 7.2770 7.2770 7.6419 7.6419 7.9052 7.9052 8.5040 8.5040 11.8971 11.8971 12.3968 12.3968 14.6301 14.6301 15.1559 15.1559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3150 ( 3733 PWs) bands (ev): -74.7776 -74.7776 -43.6071 -43.6071 -39.1845 -39.1845 -39.0963 -39.0963 -1.1080 -1.1080 -1.0171 -1.0171 4.1847 4.1847 5.1584 5.1584 5.5558 5.5558 6.5961 6.5961 6.9787 6.9787 7.2342 7.2342 7.6531 7.6531 8.2580 8.2580 9.8120 9.8120 11.2146 11.2146 12.1503 12.1503 15.0882 15.0882 15.6891 15.6891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3741 PWs) bands (ev): -74.7777 -74.7777 -43.6066 -43.6066 -39.1830 -39.1830 -39.0962 -39.0962 -2.5313 -2.5313 -0.0429 -0.0429 4.9306 4.9306 5.4012 5.4012 5.5308 5.5308 6.4453 6.4453 6.6384 6.6384 7.5864 7.5864 8.3117 8.3117 8.4844 8.4844 10.8763 10.8763 11.3890 11.3890 12.2353 12.2353 15.4943 15.4943 15.7068 15.7068 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 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 0.1575 ( 3739 PWs) bands (ev): -74.7777 -74.7777 -43.6066 -43.6066 -39.1830 -39.1830 -39.0962 -39.0962 -2.3640 -2.3640 -0.3589 -0.3589 4.7042 4.7042 5.3783 5.3783 5.9527 5.9527 6.3423 6.3423 6.7063 6.7063 7.6282 7.6282 8.5051 8.5051 8.8938 8.8938 10.0249 10.0249 11.3813 11.3813 12.4786 12.4786 15.3093 15.3093 16.2689 16.2689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3150 ( 3739 PWs) bands (ev): -74.7777 -74.7777 -43.6066 -43.6066 -39.1830 -39.1830 -39.0962 -39.0962 -1.9161 -1.9161 -1.0307 -1.0307 4.6582 4.6582 5.3322 5.3322 6.0039 6.0039 6.4432 6.4432 6.8033 6.8033 7.6875 7.6875 8.8535 8.8535 9.4264 9.4264 9.9251 9.9251 10.6459 10.6459 12.3238 12.3238 15.5794 15.5794 16.2174 16.2174 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3749 PWs) bands (ev): -74.7776 -74.7776 -43.6071 -43.6071 -39.1843 -39.1843 -39.0963 -39.0963 -1.8586 -1.8586 -0.4226 -0.4226 5.1609 5.1609 5.4711 5.4711 5.8246 5.8246 6.0489 6.0489 6.5839 6.5839 7.2646 7.2646 7.7743 7.7743 8.0656 8.0656 9.7141 9.7141 10.9776 10.9776 11.9387 11.9387 14.9345 14.9345 15.9029 15.9029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1575 ( 3734 PWs) bands (ev): -74.7776 -74.7776 -43.6071 -43.6071 -39.1843 -39.1843 -39.0963 -39.0963 -1.7040 -1.7040 -0.5948 -0.5948 4.9079 4.9079 5.4020 5.4020 5.8012 5.8012 6.2980 6.2980 6.5890 6.5890 7.2954 7.2954 7.6119 7.6119 8.4984 8.4984 8.9727 8.9727 11.2868 11.2868 12.4429 12.4429 15.5633 15.5633 16.0345 16.0345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3150 ( 3725 PWs) bands (ev): -74.7776 -74.7776 -43.6071 -43.6071 -39.1843 -39.1843 -39.0963 -39.0963 -1.3360 -1.3360 -0.9496 -0.9496 4.5483 4.5483 4.9802 4.9802 5.8651 5.8651 6.4386 6.4386 6.8472 6.8472 7.3300 7.3300 7.6775 7.6775 8.4243 8.4243 9.2614 9.2614 11.2485 11.2485 12.8098 12.8098 15.8189 15.8189 16.3926 16.3926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3730 PWs) bands (ev): -74.7776 -74.7776 -43.6072 -43.6072 -39.1848 -39.1848 -39.0964 -39.0964 -1.2947 -1.2947 -0.8185 -0.8185 4.6298 4.6298 5.5895 5.5895 6.0453 6.0453 6.3236 6.3236 6.6788 6.6788 7.1748 7.1748 7.6698 7.6698 8.0958 8.0958 8.8804 8.8804 10.4927 10.4927 11.9125 11.9125 14.7891 14.7891 15.5944 15.5944 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 0.9717 0.9717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1575 ( 3738 PWs) bands (ev): -74.7776 -74.7776 -43.6072 -43.6072 -39.1848 -39.1848 -39.0964 -39.0964 -1.2244 -1.2244 -0.8156 -0.8156 4.4501 4.4501 5.3496 5.3496 5.9038 5.9038 6.4542 6.4542 6.7353 6.7353 7.1833 7.1833 7.4995 7.4995 7.8599 7.8599 9.3797 9.3797 10.8280 10.8280 12.0093 12.0093 15.1502 15.1502 16.0505 16.0505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3150 ( 3740 PWs) bands (ev): -74.7776 -74.7776 -43.6073 -43.6073 -39.1848 -39.1848 -39.0964 -39.0964 -1.0752 -1.0752 -0.8432 -0.8432 4.1743 4.1743 4.9699 4.9699 5.8263 5.8263 6.4887 6.4887 6.8922 6.8922 7.1941 7.1941 7.2794 7.2794 7.9951 7.9951 9.0994 9.0994 11.6685 11.6685 12.7006 12.7006 15.7429 15.7429 15.9977 15.9977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3729 PWs) bands (ev): -74.7776 -74.7776 -43.6073 -43.6073 -39.1850 -39.1850 -39.0964 -39.0964 -1.2612 -1.2612 -0.7500 -0.7500 4.8067 4.8067 5.4038 5.4038 5.5106 5.5106 6.2857 6.2857 6.4890 6.4890 7.1083 7.1083 8.1514 8.1514 8.5685 8.5685 9.3314 9.3314 10.4126 10.4126 10.6261 10.6261 14.6374 14.6374 16.8255 16.8255 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 0.9999 0.9999 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1575 ( 3732 PWs) bands (ev): -74.7776 -74.7776 -43.6073 -43.6073 -39.1850 -39.1850 -39.0964 -39.0964 -1.1859 -1.1859 -0.7636 -0.7636 4.8452 4.8452 5.0916 5.0916 5.4361 5.4361 6.3860 6.3860 6.5581 6.5581 7.1253 7.1253 7.7875 7.7875 8.5089 8.5089 8.7031 8.7031 10.8740 10.8740 11.6859 11.6859 15.6352 15.6352 17.0094 17.0094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3150 ( 3731 PWs) bands (ev): -74.7776 -74.7776 -43.6073 -43.6073 -39.1850 -39.1850 -39.0964 -39.0964 -1.0074 -1.0074 -0.8399 -0.8399 4.6407 4.6407 4.7572 4.7572 5.7394 5.7394 6.4128 6.4128 6.6265 6.6265 7.1499 7.1499 7.4319 7.4319 7.9439 7.9439 8.1922 8.1922 12.2742 12.2742 12.9229 12.9229 17.0681 17.0681 17.3463 17.3463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1575 ( 3730 PWs) bands (ev): -74.7777 -74.7777 -43.6063 -43.6063 -39.1820 -39.1820 -39.0961 -39.0961 -2.7436 -2.7436 -0.2856 -0.2856 4.6916 4.6916 5.1875 5.1875 5.6519 5.6519 6.6827 6.6827 6.8504 6.8504 8.0182 8.0182 8.9640 8.9640 10.0356 10.0356 11.2514 11.2514 11.3525 11.3525 11.8590 11.8590 14.6552 14.6552 15.7835 15.7835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3150 ( 3759 PWs) bands (ev): -74.7778 -74.7778 -43.6063 -43.6063 -39.1820 -39.1820 -39.0961 -39.0961 -2.2665 -2.2665 -1.1473 -1.1473 4.9100 4.9100 5.2358 5.2358 6.1718 6.1718 6.6855 6.6855 6.8333 6.8333 8.0888 8.0888 9.2345 9.2345 9.9569 9.9569 10.5135 10.5135 11.4294 11.4294 11.7770 11.7770 14.8169 14.8169 16.1845 16.1845 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 0.8810 0.8810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1575 ( 3728 PWs) bands (ev): -74.7777 -74.7777 -43.6068 -43.6068 -39.1834 -39.1834 -39.0962 -39.0962 -2.2087 -2.2087 -0.3491 -0.3491 4.5586 4.5586 5.3956 5.3956 5.6907 5.6907 6.3000 6.3000 6.8056 6.8056 7.4947 7.4947 8.7610 8.7610 8.9501 8.9501 10.1951 10.1951 10.9924 10.9924 11.7713 11.7713 14.4838 14.4838 16.0617 16.0617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3150 ( 3747 PWs) bands (ev): -74.7777 -74.7777 -43.6068 -43.6068 -39.1834 -39.1834 -39.0962 -39.0962 -1.7970 -1.7970 -0.9297 -0.9297 4.5172 4.5172 5.4031 5.4031 5.4182 5.4182 6.6114 6.6114 6.8408 6.8408 7.5755 7.5755 8.8813 8.8813 9.2970 9.2970 10.3719 10.3719 11.0521 11.0521 11.1124 11.1124 14.5732 14.5732 16.0001 16.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1575 ( 3738 PWs) bands (ev): -74.7776 -74.7776 -43.6071 -43.6071 -39.1845 -39.1845 -39.0963 -39.0963 -1.5376 -1.5376 -0.6208 -0.6208 4.3083 4.3083 5.4095 5.4095 5.5999 5.5999 6.8061 6.8061 7.0441 7.0441 7.3620 7.3620 7.6940 7.6940 7.9109 7.9109 9.3788 9.3788 11.0112 11.0112 12.1051 12.1051 14.4713 14.4713 15.2736 15.2736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3150 ( 3733 PWs) bands (ev): -74.7776 -74.7776 -43.6071 -43.6071 -39.1845 -39.1845 -39.0963 -39.0963 -1.3068 -1.3068 -0.7736 -0.7736 4.0288 4.0288 5.0426 5.0426 5.5102 5.5102 6.7724 6.7724 7.0461 7.0461 7.3077 7.3077 7.6093 7.6093 8.3534 8.3534 10.3134 10.3134 11.0441 11.0441 11.6388 11.6388 14.9434 14.9434 15.3870 15.3870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1575 ( 3734 PWs) bands (ev): -74.7776 -74.7776 -43.6071 -43.6071 -39.1843 -39.1843 -39.0963 -39.0963 -1.7502 -1.7502 -0.4973 -0.4973 4.6577 4.6577 5.2447 5.2447 5.6449 5.6449 6.4111 6.4111 6.8347 6.8347 7.3037 7.3037 7.7696 7.7696 8.4975 8.4975 9.9569 9.9569 10.4701 10.4701 12.0384 12.0384 15.0823 15.0823 16.4244 16.4244 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 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.3150 ( 3725 PWs) bands (ev): -74.7776 -74.7776 -43.6071 -43.6071 -39.1843 -39.1843 -39.0963 -39.0963 -1.4228 -1.4228 -0.8311 -0.8311 4.4175 4.4175 4.9382 4.9382 5.6940 5.6940 6.5363 6.5363 6.9701 6.9701 7.3677 7.3677 8.0057 8.0057 8.2593 8.2593 9.3316 9.3316 11.4643 11.4643 12.3186 12.3186 15.4430 15.4430 16.2887 16.2887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5408 ev ! total energy = -316.64014863 Ry Harris-Foulkes estimate = -316.64014863 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -186.00439352 Ry hartree contribution = 105.69655161 Ry xc contribution = -64.17925005 Ry ewald contribution = -172.15300509 Ry smearing contrib. (-TS) = -0.00005157 Ry convergence has been achieved in 9 iterations Writing output data file Te2Pd.save init_run : 0.90s CPU 0.99s WALL ( 1 calls) electrons : 21.18s CPU 21.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.58s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 16.54s CPU 16.91s WALL ( 9 calls) sum_band : 3.73s CPU 3.79s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.88s CPU 0.92s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 608 calls) cegterg : 15.59s CPU 15.85s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.87s WALL ( 288 calls) addusdens : 0.74s CPU 0.74s WALL ( 9 calls) Called by *egterg: h_psi : 10.64s CPU 10.76s WALL ( 1123 calls) s_psi : 0.50s CPU 0.52s WALL ( 1123 calls) g_psi : 0.02s CPU 0.02s WALL ( 803 calls) cdiaghg : 3.73s CPU 3.81s WALL ( 1091 calls) cegterg:over : 0.40s CPU 0.40s WALL ( 803 calls) cegterg:upda : 0.36s CPU 0.33s WALL ( 803 calls) cegterg:last : 0.12s CPU 0.14s WALL ( 288 calls) cdiaghg:chol : 0.24s CPU 0.22s WALL ( 1091 calls) cdiaghg:inve : 0.09s CPU 0.09s WALL ( 1091 calls) cdiaghg:para : 0.26s CPU 0.23s WALL ( 2182 calls) Called by h_psi: h_psi:vloc : 9.40s CPU 9.50s WALL ( 1123 calls) h_psi:vnl : 1.22s CPU 1.23s WALL ( 1123 calls) add_vuspsi : 0.62s CPU 0.64s WALL ( 1123 calls) General routines calbec : 0.74s CPU 0.76s WALL ( 1411 calls) fft : 0.12s CPU 0.11s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 10.50s CPU 10.43s WALL ( 139136 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 4.17s CPU 3.97s WALL ( 139506 calls) PWSCF : 24.85s CPU 26.86s WALL This run was terminated on: 21: 6:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=