Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:34 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 131 57 15 6967 1975 283 Max 132 58 16 6972 1995 288 Sum 9449 4109 1117 501679 142977 20511 bravais-lattice index = 14 lattice parameter (alat) = 14.7795 a.u. unit-cell volume = 2335.9351 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 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)= 14.779547 celldm(2)= 1.000000 celldm(3)= 0.723565 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.723565 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.382046 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) I 7.00 126.90450 I( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. 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) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3617824 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3617824 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3617824 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3617824 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3617824 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3617824 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3617824 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3617824 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3455116), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6910231), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3455116), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6910231), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3455116), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6910231), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 501679 G-vectors FFT dimensions: ( 120, 120, 80) Smooth grid: 142977 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 492, 148) NL pseudopotentials 1.53 Mb ( 246, 408) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 6972) G-vector shells 0.03 Mb ( 3443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.44 Mb ( 492, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.84 Mb ( 408, 2, 148) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 123.99728, renormalised to 124.00000 Starting wfc are 144 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 12.2 secs per-process dynamical memory: 82.4 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 23.0 secs total energy = -1284.62972650 Ry Harris-Foulkes estimate = -1286.34851367 Ry estimated scf accuracy < 2.04662516 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 4.7 total cpu time spent up to now is 36.6 secs total energy = -1283.30021689 Ry Harris-Foulkes estimate = -1288.63565830 Ry estimated scf accuracy < 17.57581211 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 3.0 total cpu time spent up to now is 48.0 secs total energy = -1285.90247366 Ry Harris-Foulkes estimate = -1285.94570163 Ry estimated scf accuracy < 0.14083545 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 3.4 total cpu time spent up to now is 58.1 secs total energy = -1285.91480886 Ry Harris-Foulkes estimate = -1285.93628485 Ry estimated scf accuracy < 0.05820180 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-05, avg # of iterations = 2.0 total cpu time spent up to now is 67.1 secs total energy = -1285.92506251 Ry Harris-Foulkes estimate = -1285.92592864 Ry estimated scf accuracy < 0.00224755 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 5.8 total cpu time spent up to now is 80.3 secs total energy = -1285.92544279 Ry Harris-Foulkes estimate = -1285.92567375 Ry estimated scf accuracy < 0.00059318 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-07, avg # of iterations = 2.0 total cpu time spent up to now is 89.8 secs total energy = -1285.92554930 Ry Harris-Foulkes estimate = -1285.92555206 Ry estimated scf accuracy < 0.00000782 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-09, avg # of iterations = 3.0 total cpu time spent up to now is 101.2 secs total energy = -1285.92555213 Ry Harris-Foulkes estimate = -1285.92555258 Ry estimated scf accuracy < 0.00000120 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-10, avg # of iterations = 2.0 total cpu time spent up to now is 110.7 secs total energy = -1285.92555236 Ry Harris-Foulkes estimate = -1285.92555238 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 3.1 total cpu time spent up to now is 123.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17827 PWs) bands (ev): -76.9563 -76.9563 -76.9561 -76.9561 -76.9561 -76.9561 -76.9561 -76.9561 -45.7881 -45.7881 -45.7880 -45.7880 -45.7877 -45.7877 -45.7867 -45.7867 -41.4103 -41.4103 -41.4100 -41.4100 -41.4083 -41.4083 -41.4071 -41.4071 -41.2259 -41.2259 -41.2249 -41.2249 -41.2247 -41.2247 -41.2235 -41.2235 -5.5570 -5.5570 -4.7915 -4.7915 -4.6397 -4.6397 -4.6386 -4.6386 -4.4879 -4.4879 -3.4104 -3.4104 -3.4060 -3.4060 -3.4058 -3.4058 2.4005 2.4005 2.5142 2.5142 2.6447 2.6447 2.6522 2.6522 2.7021 2.7021 2.9803 2.9803 3.1804 3.1804 3.2990 3.2990 3.3186 3.3186 3.8136 3.8136 3.8781 3.8781 3.8958 3.8958 3.9062 3.9062 3.9114 3.9114 4.3001 4.3001 4.5469 4.5469 4.6769 4.6769 4.8445 4.8445 4.8727 4.8727 4.9250 4.9250 4.9657 4.9657 4.9867 4.9867 5.1654 5.1654 5.3768 5.3768 5.4604 5.4604 5.5295 5.5295 5.9496 5.9496 6.0291 6.0291 6.1232 6.1232 6.1507 6.1507 6.2100 6.2100 6.2554 6.2554 6.2613 6.2613 6.5107 6.5107 6.5278 6.5278 6.5740 6.5740 6.5767 6.5767 6.8290 6.8290 7.7061 7.7061 8.0399 8.0399 8.9587 8.9587 9.2978 9.2978 9.3035 9.3035 9.3964 9.3964 10.9115 10.9115 10.9337 10.9337 11.1593 11.1593 12.2396 12.2396 13.4772 13.4772 13.6193 13.6193 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 k = 0.0000 0.0000 0.3455 ( 17862 PWs) bands (ev): -76.9563 -76.9563 -76.9562 -76.9562 -76.9561 -76.9561 -76.9561 -76.9561 -45.7881 -45.7881 -45.7880 -45.7880 -45.7876 -45.7876 -45.7868 -45.7868 -41.4103 -41.4103 -41.4100 -41.4100 -41.4081 -41.4081 -41.4073 -41.4073 -41.2255 -41.2255 -41.2248 -41.2248 -41.2247 -41.2247 -41.2238 -41.2238 -5.4163 -5.4163 -4.8700 -4.8700 -4.6323 -4.6323 -4.6315 -4.6315 -4.3645 -4.3645 -3.5949 -3.5949 -3.3290 -3.3290 -3.3257 -3.3257 2.0828 2.0828 2.3024 2.3024 2.3142 2.3142 2.4244 2.4244 2.8358 2.8358 3.0095 3.0095 3.1858 3.1858 3.3782 3.3782 3.4243 3.4243 3.5562 3.5562 3.5591 3.5591 3.7665 3.7665 4.0365 4.0365 4.0367 4.0367 4.1143 4.1143 4.3147 4.3147 4.5813 4.5813 4.6926 4.6926 4.7921 4.7921 4.7957 4.7957 4.8825 4.8825 4.9104 4.9104 5.1044 5.1044 5.1332 5.1332 5.3158 5.3158 5.5034 5.5034 5.6148 5.6148 5.6681 5.6681 5.6718 5.6718 5.8878 5.8878 5.9972 5.9972 6.3935 6.3935 6.4331 6.4331 6.6616 6.6616 7.1433 7.1433 7.5354 7.5354 7.7186 7.7186 8.1000 8.1000 8.1193 8.1193 8.5840 8.5840 9.1027 9.1027 9.3922 9.3922 9.3985 9.3985 9.4452 9.4452 11.5154 11.5154 11.7074 11.7074 11.7246 11.7246 12.9714 12.9714 13.1978 13.1978 13.2269 13.2269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.9835 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6910 ( 17850 PWs) bands (ev): -76.9562 -76.9562 -76.9562 -76.9562 -76.9561 -76.9561 -76.9561 -76.9561 -45.7880 -45.7880 -45.7880 -45.7880 -45.7872 -45.7872 -45.7872 -45.7872 -41.4101 -41.4101 -41.4101 -41.4101 -41.4077 -41.4077 -41.4077 -41.4077 -41.2248 -41.2248 -41.2248 -41.2248 -41.2244 -41.2244 -41.2244 -41.2244 -5.1106 -5.1106 -5.1106 -5.1106 -4.6247 -4.6247 -4.6247 -4.6247 -4.0162 -4.0162 -4.0162 -4.0162 -3.2404 -3.2404 -3.2404 -3.2404 1.9734 1.9734 1.9734 1.9734 2.1449 2.1449 2.1449 2.1449 3.0230 3.0230 3.0230 3.0230 3.0916 3.0916 3.0916 3.0916 3.3816 3.3816 3.3816 3.3816 3.6623 3.6623 3.6623 3.6623 3.9563 3.9563 3.9563 3.9563 4.0940 4.0940 4.0940 4.0940 4.5050 4.5050 4.5050 4.5050 4.7042 4.7042 4.7042 4.7042 4.8339 4.8339 4.8339 4.8339 5.1148 5.1148 5.1148 5.1148 5.3869 5.3869 5.3869 5.3869 5.6470 5.6470 5.6470 5.6470 5.8141 5.8141 5.8141 5.8141 6.1487 6.1487 6.1487 6.1487 6.6735 6.6735 6.6735 6.6735 7.1457 7.1457 7.1457 7.1457 9.1103 9.1103 9.1103 9.1103 9.1533 9.1533 9.1533 9.1533 9.5404 9.5404 9.5404 9.5404 9.6332 9.6332 9.6332 9.6332 11.7944 11.7944 11.7944 11.7944 12.2759 12.2759 12.2759 12.2759 13.3398 13.3398 13.3398 13.3399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 17842 PWs) bands (ev): -76.9563 -76.9563 -76.9561 -76.9561 -76.9561 -76.9561 -76.9561 -76.9561 -45.7881 -45.7881 -45.7880 -45.7880 -45.7877 -45.7877 -45.7868 -45.7868 -41.4102 -41.4102 -41.4095 -41.4095 -41.4086 -41.4086 -41.4074 -41.4074 -41.2259 -41.2259 -41.2249 -41.2249 -41.2247 -41.2247 -41.2236 -41.2236 -5.4022 -5.4022 -5.0214 -5.0214 -4.6360 -4.6360 -4.6341 -4.6341 -4.4787 -4.4787 -3.4214 -3.4214 -3.4118 -3.4118 -3.3662 -3.3662 2.4126 2.4126 2.5432 2.5432 2.5602 2.5602 2.8517 2.8517 2.9136 2.9136 3.0193 3.0193 3.1803 3.1803 3.2919 3.2919 3.3875 3.3875 3.7057 3.7057 3.8277 3.8277 3.9523 3.9523 4.0566 4.0566 4.1401 4.1401 4.2486 4.2486 4.2996 4.2996 4.3920 4.3920 4.7207 4.7207 4.9343 4.9343 4.9714 4.9714 5.0704 5.0704 5.0903 5.0903 5.1079 5.1079 5.3848 5.3848 5.5891 5.5891 5.6984 5.6984 5.7555 5.7555 5.9516 5.9516 6.0113 6.0113 6.0700 6.0700 6.1478 6.1478 6.2001 6.2001 6.3221 6.3221 6.4066 6.4066 6.4721 6.4721 6.5922 6.5922 6.6875 6.6875 7.0667 7.0667 7.2655 7.2655 7.7718 7.7718 8.6366 8.6366 8.7409 8.7409 9.0241 9.0241 9.3050 9.3050 11.5303 11.5303 11.6693 11.6693 11.8825 11.8825 12.6977 12.6977 13.3845 13.3845 13.5577 13.5578 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 k = 0.0000 0.3333 0.3455 ( 17880 PWs) bands (ev): -76.9563 -76.9563 -76.9562 -76.9562 -76.9561 -76.9561 -76.9561 -76.9561 -45.7880 -45.7880 -45.7879 -45.7879 -45.7876 -45.7876 -45.7870 -45.7870 -41.4102 -41.4102 -41.4095 -41.4095 -41.4085 -41.4085 -41.4075 -41.4075 -41.2255 -41.2255 -41.2248 -41.2248 -41.2247 -41.2247 -41.2238 -41.2238 -5.2785 -5.2785 -4.9799 -4.9799 -4.6692 -4.6692 -4.6292 -4.6292 -4.3962 -4.3962 -3.5878 -3.5878 -3.3495 -3.3495 -3.3302 -3.3302 2.1603 2.1603 2.3448 2.3448 2.4846 2.4846 2.8424 2.8424 2.9393 2.9393 2.9941 2.9941 3.1597 3.1597 3.2078 3.2078 3.3430 3.3430 3.5358 3.5358 3.5886 3.5886 3.7678 3.7678 3.7959 3.7959 3.8445 3.8445 4.1102 4.1102 4.3093 4.3093 4.5012 4.5012 4.5935 4.5935 4.7752 4.7752 4.8549 4.8549 4.8645 4.8645 4.9673 4.9673 5.0250 5.0250 5.1971 5.1971 5.3082 5.3082 5.5887 5.5887 5.6766 5.6766 5.7519 5.7519 5.8330 5.8330 5.9923 5.9923 6.1226 6.1226 6.2951 6.2951 6.4982 6.4982 6.6519 6.6519 6.8439 6.8439 7.0796 7.0796 7.5285 7.5285 8.1080 8.1080 8.3769 8.3769 8.6653 8.6653 8.7430 8.7430 8.9074 8.9074 9.1363 9.1363 9.3465 9.3465 11.8939 11.8939 11.9849 11.9849 12.1782 12.1782 12.9427 12.9427 13.1284 13.1284 13.2884 13.2884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6910 ( 17900 PWs) bands (ev): -76.9562 -76.9562 -76.9562 -76.9562 -76.9561 -76.9561 -76.9561 -76.9561 -45.7880 -45.7880 -45.7878 -45.7878 -45.7874 -45.7874 -45.7872 -45.7872 -41.4102 -41.4102 -41.4095 -41.4095 -41.4083 -41.4083 -41.4077 -41.4077 -41.2248 -41.2248 -41.2247 -41.2247 -41.2245 -41.2245 -41.2244 -41.2244 -5.0471 -5.0471 -5.0452 -5.0452 -4.7087 -4.7087 -4.6226 -4.6226 -4.1251 -4.1251 -3.9766 -3.9766 -3.2982 -3.2982 -3.2426 -3.2426 2.0613 2.0613 2.2719 2.2719 2.4169 2.4169 2.4561 2.4561 3.0167 3.0167 3.0434 3.0434 3.0832 3.0832 3.1091 3.1091 3.2361 3.2361 3.3938 3.3938 3.4031 3.4031 3.4695 3.4695 3.4997 3.4997 3.6673 3.6673 4.0193 4.0193 4.2037 4.2037 4.4171 4.4171 4.5900 4.5900 4.6410 4.6410 4.8048 4.8048 4.8467 4.8467 4.9191 4.9191 4.9496 4.9496 5.2175 5.2175 5.3182 5.3182 5.6662 5.6662 5.7497 5.7497 5.7846 5.7846 5.8536 5.8536 5.9309 5.9309 6.2339 6.2339 6.4247 6.4247 6.6435 6.6435 6.6598 6.6598 6.9086 6.9086 7.0939 7.0939 8.6191 8.6191 8.7522 8.7522 8.9461 8.9461 9.0300 9.0300 9.1593 9.1593 9.3228 9.3228 9.3397 9.3397 9.5956 9.5956 12.3360 12.3360 12.3648 12.3648 12.8357 12.8357 12.8905 12.8905 13.4202 13.4203 13.4343 13.4343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 17856 PWs) bands (ev): -76.9563 -76.9563 -76.9561 -76.9561 -76.9561 -76.9561 -76.9561 -76.9561 -45.7881 -45.7881 -45.7878 -45.7878 -45.7877 -45.7877 -45.7870 -45.7870 -41.4098 -41.4098 -41.4094 -41.4094 -41.4087 -41.4087 -41.4078 -41.4078 -41.2259 -41.2259 -41.2249 -41.2249 -41.2247 -41.2247 -41.2236 -41.2236 -5.2572 -5.2572 -4.9455 -4.9455 -4.8968 -4.8968 -4.6351 -4.6351 -4.5167 -4.5167 -3.4205 -3.4205 -3.4007 -3.4007 -3.3410 -3.3410 2.4290 2.4290 2.5720 2.5720 2.7644 2.7644 2.9993 2.9993 3.0618 3.0618 3.1615 3.1615 3.2760 3.2760 3.3364 3.3364 3.4020 3.4020 3.5392 3.5392 3.7782 3.7782 3.8924 3.8924 4.0159 4.0159 4.1533 4.1533 4.1624 4.1624 4.2455 4.2455 4.3455 4.3455 4.4814 4.4814 4.6460 4.6460 4.9366 4.9366 4.9974 4.9974 5.2204 5.2204 5.2900 5.2900 5.4324 5.4324 5.6173 5.6173 5.7872 5.7872 5.8209 5.8209 5.8356 5.8356 5.9247 5.9247 5.9621 5.9621 6.1226 6.1226 6.1530 6.1530 6.3271 6.3271 6.4485 6.4485 6.5329 6.5329 6.8534 6.8534 6.9409 6.9409 7.1556 7.1556 7.2179 7.2179 7.6719 7.6719 8.1976 8.1976 8.3819 8.3819 8.4421 8.4421 8.5378 8.5378 11.8880 11.8880 12.4608 12.4608 12.8130 12.8130 13.1843 13.1843 13.6361 13.6361 13.8563 13.8563 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 0.1585 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3455 ( 17877 PWs) bands (ev): -76.9562 -76.9562 -76.9562 -76.9562 -76.9561 -76.9561 -76.9561 -76.9561 -45.7880 -45.7880 -45.7878 -45.7878 -45.7876 -45.7876 -45.7871 -45.7871 -41.4097 -41.4097 -41.4094 -41.4094 -41.4086 -41.4086 -41.4079 -41.4079 -41.2255 -41.2255 -41.2247 -41.2247 -41.2247 -41.2247 -41.2238 -41.2238 -5.1531 -5.1531 -4.9331 -4.9331 -4.8194 -4.8194 -4.5781 -4.5781 -4.5163 -4.5163 -3.5833 -3.5833 -3.3538 -3.3538 -3.3436 -3.3436 2.2233 2.2233 2.5519 2.5519 2.7661 2.7661 2.8462 2.8462 2.9435 2.9435 3.0520 3.0520 3.1881 3.1881 3.2609 3.2609 3.3043 3.3043 3.5031 3.5031 3.5818 3.5818 3.6124 3.6124 3.8873 3.8873 3.9531 3.9531 4.1411 4.1411 4.2293 4.2293 4.3148 4.3148 4.4179 4.4179 4.5419 4.5419 4.6283 4.6283 4.9456 4.9456 5.0576 5.0576 5.1129 5.1129 5.2531 5.2531 5.4099 5.4099 5.5614 5.5614 5.6572 5.6572 5.7151 5.7151 5.9467 5.9467 6.0562 6.0562 6.1625 6.1625 6.2291 6.2291 6.4135 6.4135 6.6258 6.6258 6.8189 6.8189 7.0766 7.0766 7.4225 7.4225 8.1645 8.1645 8.3009 8.3009 8.4138 8.4138 8.4868 8.4868 8.6005 8.6005 8.7362 8.7362 9.0729 9.0729 12.1945 12.1945 12.5474 12.5474 12.8721 12.8721 13.5276 13.5276 13.8243 13.8243 13.9173 13.9174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6831 0.6831 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.6910 ( 17908 PWs) bands (ev): -76.9562 -76.9562 -76.9562 -76.9562 -76.9561 -76.9561 -76.9561 -76.9561 -45.7878 -45.7878 -45.7878 -45.7878 -45.7874 -45.7874 -45.7874 -45.7874 -41.4097 -41.4097 -41.4095 -41.4095 -41.4084 -41.4084 -41.4082 -41.4082 -41.2248 -41.2248 -41.2247 -41.2247 -41.2245 -41.2245 -41.2244 -41.2244 -4.9808 -4.9808 -4.9801 -4.9801 -4.7042 -4.7042 -4.7037 -4.7037 -4.0892 -4.0892 -4.0879 -4.0879 -3.3017 -3.3017 -3.3014 -3.3014 2.4219 2.4219 2.4551 2.4551 2.5643 2.5643 2.5818 2.5818 2.8639 2.8639 2.8824 2.8824 3.0745 3.0745 3.0822 3.0822 3.2260 3.2260 3.2615 3.2615 3.4867 3.4867 3.4976 3.4976 3.6737 3.6737 3.7203 3.7203 4.1160 4.1160 4.1953 4.1953 4.2911 4.2911 4.3091 4.3091 4.5084 4.5084 4.5144 4.5144 4.9360 4.9360 5.0377 5.0377 5.0920 5.0920 5.1078 5.1078 5.4231 5.4231 5.5078 5.5078 5.7969 5.7969 5.8526 5.8526 5.9986 5.9986 6.0101 6.0101 6.1950 6.1950 6.2594 6.2594 6.5680 6.5680 6.6444 6.6444 6.7323 6.7323 6.8758 6.8758 8.5671 8.5671 8.5678 8.5678 8.7296 8.7296 8.7389 8.7389 9.1203 9.1203 9.1255 9.1255 9.5858 9.5858 9.6026 9.6026 12.3368 12.3368 12.3582 12.3582 13.0920 13.0920 13.1005 13.1005 13.9113 13.9113 13.9310 13.9310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1749 ev ! total energy = -1285.92555237 Ry Harris-Foulkes estimate = -1285.92555238 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -942.55900386 Ry hartree contribution = 514.83962350 Ry xc contribution = -253.12048759 Ry ewald contribution = -605.08527783 Ry smearing contrib. (-TS) = -0.00040658 Ry convergence has been achieved in 10 iterations Writing output data file TePdI.save init_run : 3.67s CPU 3.93s WALL ( 1 calls) electrons : 106.86s CPU 110.88s WALL ( 1 calls) Called by init_run: wfcinit : 2.58s CPU 2.61s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 87.55s CPU 88.20s WALL ( 10 calls) sum_band : 15.44s CPU 16.89s WALL ( 10 calls) v_of_rho : 0.32s CPU 0.33s WALL ( 11 calls) v_h : 0.02s CPU 0.03s WALL ( 11 calls) v_xc : 0.30s CPU 0.30s WALL ( 11 calls) newd : 3.40s CPU 5.47s WALL ( 11 calls) mix_rho : 0.16s CPU 0.17s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 189 calls) cegterg : 83.84s CPU 84.49s WALL ( 90 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.33s WALL ( 90 calls) addusdens : 2.87s CPU 4.20s WALL ( 10 calls) Called by *egterg: h_psi : 53.72s CPU 54.24s WALL ( 399 calls) s_psi : 5.57s CPU 5.56s WALL ( 399 calls) g_psi : 0.05s CPU 0.07s WALL ( 300 calls) cdiaghg : 17.67s CPU 17.66s WALL ( 390 calls) cegterg:over : 3.58s CPU 3.59s WALL ( 300 calls) cegterg:upda : 2.58s CPU 2.63s WALL ( 300 calls) cegterg:last : 0.96s CPU 0.98s WALL ( 90 calls) cdiaghg:chol : 0.80s CPU 0.73s WALL ( 390 calls) cdiaghg:inve : 0.57s CPU 0.60s WALL ( 390 calls) cdiaghg:para : 1.31s CPU 1.32s WALL ( 780 calls) Called by h_psi: h_psi:vloc : 44.62s CPU 45.17s WALL ( 399 calls) h_psi:vnl : 8.95s CPU 8.93s WALL ( 399 calls) add_vuspsi : 4.50s CPU 4.49s WALL ( 399 calls) General routines calbec : 5.98s CPU 5.97s WALL ( 489 calls) fft : 1.47s CPU 1.48s WALL ( 325 calls) ffts : 0.06s CPU 0.06s WALL ( 84 calls) fftw : 49.49s CPU 50.12s WALL ( 172388 calls) interpolate : 0.30s CPU 0.32s WALL ( 84 calls) Parallel routines fft_scatter : 32.72s CPU 33.25s WALL ( 172797 calls) PWSCF : 1m59.22s CPU 2m10.40s WALL This run was terminated on: 5:35:44 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=