Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:24: 6 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 35 27 8 1329 879 144 Max 36 28 9 1333 893 147 Sum 1265 973 293 47905 31853 5223 bravais-lattice index = 14 lattice parameter (alat) = 8.1065 a.u. unit-cell volume = 753.3957 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 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)= 8.106547 celldm(2)= 1.000000 celldm(3)= 1.414215 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 1.414215 ) 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 0.707106 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 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. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Sb 5.00 121.76000 Sb( 1.00) Te 6.00 127.60000 Te( 1.00) Ag 11.00 107.86820 Ag( 1.00) 16 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 [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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1767765), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3535530), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1767765), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3535530), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1767765), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3535530), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1767765), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3535530), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1767765), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3535530), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1767765), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3535530), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1767765), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3535530), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1767765), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3535530), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1767765), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3535530), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1767765), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3535530), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 47905 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 31853 G-vectors FFT dimensions: ( 36, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 226, 36) NL pseudopotentials 0.23 Mb ( 113, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1332) G-vector shells 0.00 Mb ( 636) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 226, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 27.99858, renormalised to 28.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 40.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 3.6 total cpu time spent up to now is 8.4 secs total energy = -161.24897794 Ry Harris-Foulkes estimate = -161.32641017 Ry estimated scf accuracy < 0.09991717 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 3.4 total cpu time spent up to now is 10.9 secs total energy = -161.19709632 Ry Harris-Foulkes estimate = -161.43566641 Ry estimated scf accuracy < 0.77242322 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 2.3 total cpu time spent up to now is 13.1 secs total energy = -161.30946228 Ry Harris-Foulkes estimate = -161.31162904 Ry estimated scf accuracy < 0.00554059 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 4.0 total cpu time spent up to now is 15.5 secs total energy = -161.31047080 Ry Harris-Foulkes estimate = -161.31075561 Ry estimated scf accuracy < 0.00096006 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 2.9 total cpu time spent up to now is 17.5 secs total energy = -161.31058560 Ry Harris-Foulkes estimate = -161.31059508 Ry estimated scf accuracy < 0.00002840 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 3.6 total cpu time spent up to now is 20.2 secs total energy = -161.31059970 Ry Harris-Foulkes estimate = -161.31060138 Ry estimated scf accuracy < 0.00000368 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 2.4 total cpu time spent up to now is 22.3 secs total energy = -161.31060043 Ry Harris-Foulkes estimate = -161.31060108 Ry estimated scf accuracy < 0.00000149 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 2.1 total cpu time spent up to now is 24.3 secs total energy = -161.31060067 Ry Harris-Foulkes estimate = -161.31060069 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 3.1 total cpu time spent up to now is 26.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4001 PWs) bands (ev): -5.7337 -5.7337 -3.4155 -3.4155 0.4102 0.4102 1.9448 1.9448 3.1407 3.1407 3.3022 3.3022 3.3211 3.3211 3.6536 3.6536 3.7957 3.7957 3.8315 3.8315 3.9176 3.9176 5.8187 5.8187 6.5237 6.5237 6.8336 6.8336 8.3310 8.3310 10.1201 10.1201 10.5663 10.5663 11.3651 11.3651 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 k = 0.0000 0.0000 0.1768 ( 3993 PWs) bands (ev): -5.6128 -5.6128 -3.6486 -3.6486 0.0642 0.0642 2.5544 2.5544 3.0875 3.0875 3.1230 3.1230 3.5429 3.5429 3.6634 3.6634 3.7127 3.7127 4.0712 4.0712 4.2157 4.2157 5.7456 5.7456 6.2346 6.2346 6.6013 6.6013 9.3317 9.3317 9.9070 9.9070 10.1694 10.1694 10.6275 10.6275 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 k = 0.0000 0.0000-0.3536 ( 3992 PWs) bands (ev): -5.4601 -5.4601 -3.9148 -3.9148 -0.0671 -0.0671 2.4421 2.4421 3.0063 3.0063 3.1023 3.1023 3.4660 3.4660 3.6631 3.6631 4.0512 4.0512 4.4672 4.4672 5.3578 5.3578 5.6026 5.6026 6.3000 6.3000 6.3436 6.3436 7.2019 7.2019 10.2246 10.2246 10.5570 10.5570 11.2964 11.2964 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 k = 0.0000 0.1667-0.0000 ( 3987 PWs) bands (ev): -5.5440 -5.5440 -3.3956 -3.3956 -0.2599 -0.2599 2.0658 2.0658 3.0479 3.0479 3.2154 3.2154 3.4464 3.4464 3.7510 3.7510 3.8148 3.8148 3.8685 3.8685 4.4114 4.4114 5.4300 5.4300 5.9474 5.9474 6.9433 6.9433 9.5060 9.5060 9.5822 9.5822 10.2185 10.2185 10.9289 10.9289 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 k = 0.0000 0.1667 0.1768 ( 3977 PWs) bands (ev): -5.4225 -5.4225 -3.5833 -3.5833 -0.5933 -0.5933 2.5825 2.5825 3.0506 3.0506 3.2283 3.2283 3.4873 3.4873 3.5962 3.5962 3.9162 3.9162 4.1225 4.1225 4.4049 4.4049 5.0695 5.0695 6.5698 6.5698 7.0335 7.0335 9.4143 9.4143 9.8319 9.8319 9.9247 9.9247 10.2300 10.2300 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 k = 0.0000 0.1667-0.3536 ( 3978 PWs) bands (ev): -5.2686 -5.2686 -3.8154 -3.8154 -0.7682 -0.7682 2.4801 2.4801 3.0489 3.0489 3.1963 3.1963 3.4873 3.4873 3.5708 3.5708 4.2053 4.2053 4.4068 4.4068 4.6328 4.6328 6.1300 6.1300 6.4230 6.4230 6.6527 6.6527 7.8078 7.8078 9.5251 9.5251 10.1375 10.1375 11.0883 11.0885 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 k = 0.0000 0.3333-0.0000 ( 3950 PWs) bands (ev): -5.0009 -5.0009 -3.5450 -3.5450 -1.2031 -1.2031 2.3294 2.3294 2.7696 2.7696 2.9131 2.9131 3.5041 3.5041 3.7122 3.7122 3.9286 3.9286 4.5169 4.5169 4.7545 4.7545 5.1776 5.1776 5.5852 5.5852 7.2393 7.2393 8.2008 8.2008 8.5585 8.5585 10.9655 10.9656 11.7607 11.7607 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1768 ( 3973 PWs) bands (ev): -4.8821 -4.8821 -3.5531 -3.5531 -1.6755 -1.6755 2.7406 2.7406 2.8029 2.8029 2.9428 2.9428 3.3048 3.3048 3.5954 3.5954 3.9189 3.9189 4.3885 4.3885 4.7971 4.7971 5.6530 5.6530 6.6710 6.6710 7.3414 7.3414 8.0012 8.0012 8.4751 8.4751 9.8014 9.8014 10.7599 10.7599 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 0.4466 0.4466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3536 ( 3968 PWs) bands (ev): -4.7340 -4.7340 -3.5943 -3.5943 -2.0407 -2.0407 2.4665 2.4665 2.7905 2.7905 2.9489 2.9489 3.3878 3.3878 3.5932 3.5932 3.9567 3.9567 4.8303 4.8303 5.2776 5.2776 6.6261 6.6261 6.7578 6.7578 7.4287 7.4287 7.8240 7.8240 8.0729 8.0729 8.5213 8.5213 10.8499 10.8499 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3942 PWs) bands (ev): -4.3184 -4.3184 -4.0941 -4.0941 -1.5092 -1.5092 2.4395 2.4395 2.5126 2.5126 2.8003 2.8003 3.5731 3.5731 3.7281 3.7281 4.2137 4.2137 4.4238 4.4238 4.6266 4.6266 5.5160 5.5160 6.3189 6.3189 6.5553 6.5553 7.0971 7.0971 8.5342 8.5342 11.8999 11.8999 11.9102 11.9102 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 k = 0.0000-0.5000 0.1768 ( 3980 PWs) bands (ev): -4.2810 -4.2810 -3.8812 -3.8812 -2.1157 -2.1157 2.4206 2.4206 2.8102 2.8102 2.9072 2.9072 3.2438 3.2438 3.6046 3.6046 3.9242 3.9242 4.5470 4.5470 5.5550 5.5550 6.3543 6.3543 6.4533 6.4533 6.7489 6.7489 7.0882 7.0882 8.2265 8.2265 9.9448 9.9448 11.4072 11.4072 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 k = 0.0000-0.5000-0.3536 ( 4012 PWs) bands (ev): -4.2422 -4.2422 -3.4695 -3.4695 -2.8281 -2.8281 2.2019 2.2019 2.7101 2.7101 2.8234 2.8234 3.4075 3.4075 3.5992 3.5992 3.9527 3.9527 5.5798 5.5798 5.9536 5.9536 6.3607 6.3607 6.9576 6.9576 7.1226 7.1226 7.4752 7.4752 7.9517 7.9517 8.0140 8.0140 10.8717 10.8717 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 k = 0.1667 0.1667-0.0000 ( 3973 PWs) bands (ev): -5.3604 -5.3604 -3.3864 -3.3864 -0.5223 -0.5223 2.1834 2.1834 2.7957 2.7957 2.9367 2.9367 3.3028 3.3028 3.5485 3.5485 3.8204 3.8204 3.8687 3.8687 5.4138 5.4138 5.5282 5.5282 6.0129 6.0129 6.2544 6.2544 7.7915 7.7915 10.6036 10.6036 11.2312 11.2312 11.5925 11.5926 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 k = 0.1667 0.1667 0.1768 ( 3968 PWs) bands (ev): -5.2382 -5.2382 -3.5319 -3.5319 -0.8906 -0.8906 2.6614 2.6614 2.7749 2.7749 2.9461 2.9461 3.4175 3.4175 3.4495 3.4495 3.8509 3.8509 4.1471 4.1471 4.7606 4.7606 5.8321 5.8321 6.0099 6.0099 7.0906 7.0906 7.8871 7.8871 9.7990 9.7990 10.7110 10.7110 11.1945 11.1946 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 k = 0.1667 0.1667-0.3536 ( 3982 PWs) bands (ev): -5.0827 -5.0827 -3.7289 -3.7289 -1.1082 -1.1082 2.5046 2.5046 2.7512 2.7512 2.9439 2.9439 3.3991 3.3991 3.5837 3.5837 3.9867 3.9867 4.4946 4.4946 5.4562 5.4562 5.7084 5.7084 6.5930 6.5930 6.7483 6.7483 7.7680 7.7680 8.3452 8.3452 11.1678 11.1678 11.6830 11.6830 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 k = 0.1667 0.3333-0.0000 ( 3964 PWs) bands (ev): -4.8408 -4.8408 -3.5287 -3.5287 -1.1260 -1.1260 2.4451 2.4451 2.6559 2.6559 2.7850 2.7850 3.3382 3.3382 3.5748 3.5748 3.7899 3.7899 3.9495 3.9495 4.8335 4.8335 5.1056 5.1056 5.5995 5.5995 6.7731 6.7731 7.6488 7.6488 10.5537 10.5537 10.9984 10.9984 11.6855 11.6855 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 k = 0.1667 0.3333 0.1768 ( 3968 PWs) bands (ev): -4.7211 -4.7211 -3.5219 -3.5219 -1.6174 -1.6174 2.6721 2.6721 2.7404 2.7404 2.8879 2.8879 3.2744 3.2744 3.4056 3.4056 3.8350 3.8350 4.0511 4.0511 4.5361 4.5361 5.6226 5.6226 6.1854 6.1854 7.0825 7.0825 7.6526 7.6526 9.8904 9.8904 10.5392 10.5392 10.8399 10.8399 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 k = 0.1667 0.3333-0.3536 ( 3954 PWs) bands (ev): -4.5717 -4.5717 -3.5400 -3.5400 -2.0098 -2.0098 2.4856 2.4856 2.7514 2.7514 2.8021 2.8021 3.1990 3.1990 3.5219 3.5219 3.9370 3.9370 4.0799 4.0799 5.4284 5.4284 6.0446 6.0446 6.6321 6.6321 6.9613 6.9613 7.7186 7.7186 8.2029 8.2029 10.5638 10.5638 11.5677 11.5678 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 k = 0.1667-0.5000 0.0000 ( 3964 PWs) bands (ev): -4.1995 -4.1995 -4.0156 -4.0156 -1.3948 -1.3948 2.5519 2.5519 2.5993 2.5993 2.8704 2.8704 3.5374 3.5374 3.6885 3.6885 3.9400 3.9400 4.1030 4.1030 4.3019 4.3019 4.6498 4.6498 4.7470 4.7470 7.2637 7.2637 8.9797 8.9797 9.1860 9.1860 10.4108 10.4108 11.8179 11.8180 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 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1768 ( 3974 PWs) bands (ev): -4.1620 -4.1620 -3.8097 -3.8097 -1.9916 -1.9916 2.5857 2.5857 2.8608 2.8608 2.9527 2.9527 3.2793 3.2793 3.4428 3.4428 3.8760 3.8760 4.0739 4.0739 4.2703 4.2703 4.8812 4.8812 6.3964 6.3964 7.0330 7.0330 8.9567 8.9567 9.1383 9.1383 10.0646 10.0646 10.2061 10.2061 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 k = 0.1667-0.5000-0.3536 ( 3972 PWs) bands (ev): -4.1232 -4.1232 -3.4359 -3.4359 -2.6648 -2.6648 2.4012 2.4012 2.7591 2.7591 2.9142 2.9142 3.2272 3.2272 3.4370 3.4370 3.9532 3.9532 4.2417 4.2417 4.3649 4.3649 6.5743 6.5743 6.9803 6.9803 7.1099 7.1099 7.3558 7.3558 8.9667 8.9667 9.4337 9.4337 10.9344 10.9345 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 0.2188 0.2188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3960 PWs) bands (ev): -4.4097 -4.4097 -3.5761 -3.5761 -1.0428 -1.0428 1.9062 1.9062 2.6800 2.6800 2.7514 2.7514 3.2903 3.2903 3.5444 3.5444 3.8265 3.8265 3.8599 3.8599 4.0412 4.0412 4.9262 4.9262 5.3471 5.3471 5.4889 5.4889 9.2299 9.2299 9.9056 9.9056 11.0909 11.0909 11.8758 11.8760 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 k = 0.3333 0.3333 0.1768 ( 3959 PWs) bands (ev): -4.2933 -4.2933 -3.5134 -3.5134 -1.5889 -1.5889 1.9337 1.9337 2.7402 2.7402 2.9475 2.9475 3.2932 3.2932 3.4481 3.4481 3.7330 3.7330 3.8893 3.8893 4.4558 4.4558 4.6603 4.6603 5.1422 5.1422 6.6038 6.6038 9.4292 9.4292 9.7163 9.7163 10.2897 10.2897 11.6553 11.6554 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 k = 0.3333 0.3333-0.3536 ( 3960 PWs) bands (ev): -4.1548 -4.1548 -3.4265 -3.4265 -2.0802 -2.0802 1.9608 1.9608 2.5917 2.5917 2.8448 2.8448 3.2209 3.2209 3.4329 3.4329 3.8129 3.8129 4.0805 4.0805 4.3885 4.3885 4.8118 4.8118 6.6954 6.6954 6.9551 6.9551 7.4002 7.4002 9.9162 9.9162 10.7953 10.7953 12.1018 12.1018 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 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3984 PWs) bands (ev): -3.9278 -3.9278 -3.8496 -3.8496 -1.0793 -1.0793 2.0461 2.0461 2.2448 2.2448 2.9086 2.9086 3.2483 3.2483 3.3882 3.3882 3.6872 3.6872 3.8484 3.8484 3.9612 3.9612 4.7344 4.7344 4.9174 4.9174 5.7804 5.7804 8.4287 8.4287 11.1050 11.1050 11.1689 11.1689 11.5112 11.5112 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 k = 0.3333-0.5000 0.1768 ( 3982 PWs) bands (ev): -3.8901 -3.8901 -3.6631 -3.6631 -1.6606 -1.6606 2.0910 2.0910 2.2616 2.2616 3.0090 3.0090 3.2068 3.2068 3.4307 3.4307 3.5845 3.5845 3.8530 3.8530 4.1028 4.1028 4.6275 4.6275 5.5383 5.5383 5.9140 5.9140 8.9981 8.9981 10.1230 10.1230 11.3662 11.3662 11.5488 11.5489 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 k = 0.3333-0.5000-0.3536 ( 3968 PWs) bands (ev): -3.8510 -3.8510 -3.3669 -3.3669 -2.2593 -2.2593 2.1331 2.1331 2.3084 2.3084 2.6658 2.6658 3.2020 3.2020 3.2987 3.2987 3.7091 3.7091 3.8785 3.8785 4.0482 4.0482 5.2184 5.2184 6.0871 6.0871 6.9237 6.9237 7.3642 7.3642 10.4900 10.4900 11.4597 11.4599 11.7567 11.7567 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 0.1309 0.1309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4024 PWs) bands (ev): -3.7688 -3.7688 -3.7619 -3.7619 -0.8282 -0.8282 1.5157 1.5157 1.5765 1.5765 3.2145 3.2145 3.2809 3.2809 3.4010 3.4010 3.8193 3.8193 3.8293 3.8293 4.1737 4.1737 4.7397 4.7397 4.8588 4.8588 5.1478 5.1478 7.5696 7.5696 10.7226 10.7226 10.7394 10.7394 12.2166 12.2166 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 k =-0.5000-0.5000 0.1768 ( 3992 PWs) bands (ev): -3.7309 -3.7309 -3.5884 -3.5884 -1.4172 -1.4172 1.5398 1.5398 1.6220 1.6220 3.0242 3.0242 3.4273 3.4273 3.5904 3.5904 3.8445 3.8445 4.0354 4.0354 4.2871 4.2871 4.6843 4.6843 4.8202 4.8202 5.0392 5.0392 8.7988 8.7988 10.2859 10.2859 11.4250 11.4250 11.4387 11.4387 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 k =-0.5000-0.5000-0.3536 ( 3928 PWs) bands (ev): -3.6916 -3.6916 -3.3315 -3.3315 -1.9879 -1.9879 1.5638 1.5638 1.6699 1.6699 2.7055 2.7055 3.5022 3.5022 3.6894 3.6894 3.9653 3.9653 4.0128 4.0128 4.1086 4.1086 4.3486 4.3486 5.0325 5.0325 6.9205 6.9205 7.5228 7.5228 10.6036 10.6036 12.6560 12.6560 12.8129 12.8130 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 the Fermi energy is 7.3384 ev ! total energy = -161.31060068 Ry Harris-Foulkes estimate = -161.31060068 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.87705699 Ry hartree contribution = 30.08745745 Ry xc contribution = -67.74599608 Ry ewald contribution = -101.77487229 Ry smearing contrib. (-TS) = -0.00013277 Ry convergence has been achieved in 9 iterations Writing output data file AgSbTe2.save init_run : 0.86s CPU 0.94s WALL ( 1 calls) electrons : 21.99s CPU 22.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.62s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.48s CPU 17.85s WALL ( 10 calls) sum_band : 3.72s CPU 3.78s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.78s CPU 0.81s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 630 calls) cegterg : 16.18s CPU 16.43s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.21s WALL ( 300 calls) addusdens : 0.54s CPU 0.54s WALL ( 10 calls) Called by *egterg: h_psi : 10.43s CPU 10.69s WALL ( 1255 calls) s_psi : 0.76s CPU 0.76s WALL ( 1255 calls) g_psi : 0.03s CPU 0.02s WALL ( 925 calls) cdiaghg : 4.15s CPU 4.06s WALL ( 1195 calls) cegterg:over : 0.39s CPU 0.41s WALL ( 925 calls) cegterg:upda : 0.40s CPU 0.39s WALL ( 925 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 300 calls) cdiaghg:chol : 0.30s CPU 0.25s WALL ( 1195 calls) cdiaghg:inve : 0.11s CPU 0.10s WALL ( 1195 calls) cdiaghg:para : 0.26s CPU 0.26s WALL ( 2390 calls) Called by h_psi: h_psi:vloc : 8.74s CPU 8.96s WALL ( 1255 calls) h_psi:vnl : 1.66s CPU 1.71s WALL ( 1255 calls) add_vuspsi : 0.86s CPU 0.87s WALL ( 1255 calls) General routines calbec : 0.98s CPU 1.07s WALL ( 1555 calls) fft : 0.08s CPU 0.07s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 9.72s CPU 9.98s WALL ( 139720 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 4.20s CPU 4.22s WALL ( 140104 calls) PWSCF : 26.46s CPU 28.21s WALL This run was terminated on: 18:24:34 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=