Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6: 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 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 64 27 8 3408 960 151 Max 66 28 10 3411 988 154 Sum 2335 1003 295 122749 34991 5495 bravais-lattice index = 14 lattice parameter (alat) = 7.8463 a.u. unit-cell volume = 571.4672 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 7.846331 celldm(2)= 1.000000 celldm(3)= 1.366032 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 1.366032 ) 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 0.732047 ) 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) 24 Sym. Ops., with inversion, found (12 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6830158 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6830158 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6830158 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6830158 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6830158 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6830158 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6830158 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6830158 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6830158 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6830158 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6830158 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6830158 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 21 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 0.1830119), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3660237), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1830119), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3660237), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1830119), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3660237), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1830119), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3660237), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1830119), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3660237), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1830119), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3660237), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1830119), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3660237), wk = 0.0138889 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 = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 122749 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 34991 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 264, 58) NL pseudopotentials 0.27 Mb ( 132, 136) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3411) G-vector shells 0.01 Mb ( 1604) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 264, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 47.99880, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.3 secs per-process dynamical memory: 58.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 6.1 secs total energy = -575.60322233 Ry Harris-Foulkes estimate = -576.37050429 Ry estimated scf accuracy < 0.91501547 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 3.2 total cpu time spent up to now is 9.4 secs total energy = -575.34450696 Ry Harris-Foulkes estimate = -577.03950109 Ry estimated scf accuracy < 4.80365256 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 2.1 total cpu time spent up to now is 12.1 secs total energy = -576.15043206 Ry Harris-Foulkes estimate = -576.15804939 Ry estimated scf accuracy < 0.01998856 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-05, avg # of iterations = 2.2 total cpu time spent up to now is 14.8 secs total energy = -576.15532840 Ry Harris-Foulkes estimate = -576.15536803 Ry estimated scf accuracy < 0.00010928 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 5.5 total cpu time spent up to now is 18.9 secs total energy = -576.15544011 Ry Harris-Foulkes estimate = -576.15544738 Ry estimated scf accuracy < 0.00001734 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-08, avg # of iterations = 2.0 total cpu time spent up to now is 21.4 secs total energy = -576.15544155 Ry Harris-Foulkes estimate = -576.15544374 Ry estimated scf accuracy < 0.00000570 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 23.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4419 PWs) bands (ev): -71.8569 -71.8569 -71.8445 -71.8445 -40.7083 -40.7083 -40.6735 -40.6735 -36.2784 -36.2784 -36.2472 -36.2472 -36.2298 -36.2298 -36.1648 -36.1648 -0.6731 -0.6731 1.7105 1.7105 6.2358 6.2358 7.2757 7.2757 7.4094 7.4094 8.2793 8.2793 9.0490 9.0490 9.1107 9.1107 9.4627 9.4627 9.7215 9.7215 10.5491 10.5491 10.7164 10.7164 11.2175 11.2175 12.0470 12.0470 12.5208 12.5208 13.3953 13.3953 14.4547 14.4547 14.7006 14.7006 15.1635 15.1635 16.1768 16.1768 17.9374 17.9375 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 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 0.1830 ( 4382 PWs) bands (ev): -71.8550 -71.8550 -71.8462 -71.8462 -40.7031 -40.7031 -40.6785 -40.6785 -36.2620 -36.2620 -36.2447 -36.2447 -36.2323 -36.2323 -36.1818 -36.1818 -0.4333 -0.4333 1.1660 1.1660 7.0350 7.0350 7.5180 7.5180 7.6182 7.6182 8.5177 8.5177 8.9280 8.9280 9.0432 9.0432 9.2687 9.2687 9.3259 9.3259 10.1863 10.1863 10.2655 10.2655 11.7882 11.7882 11.7904 11.7904 12.5287 12.5287 12.8086 12.8086 14.2141 14.2141 14.5115 14.5115 15.9290 15.9290 17.1760 17.1760 18.0862 18.0866 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 0.0935 0.0935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3660 ( 4382 PWs) bands (ev): -71.8506 -71.8506 -71.8506 -71.8506 -40.6907 -40.6907 -40.6907 -40.6907 -36.2385 -36.2385 -36.2385 -36.2385 -36.2222 -36.2222 -36.2222 -36.2222 0.2429 0.2429 0.2429 0.2429 8.0857 8.0857 8.0857 8.0857 8.1993 8.1993 8.1993 8.1993 8.4811 8.4811 8.4811 8.4811 9.6892 9.6892 9.6892 9.6892 9.7035 9.7035 9.7035 9.7035 10.9674 10.9674 10.9674 10.9674 13.4600 13.4600 13.4600 13.4600 13.8655 13.8655 13.8655 13.8655 17.3148 17.3148 17.3148 17.3148 18.6469 18.6469 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 0.0000 0.0000 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 0.1925-0.0000 ( 4379 PWs) bands (ev): -71.8568 -71.8568 -71.8444 -71.8444 -40.7084 -40.7084 -40.6737 -40.6737 -36.2783 -36.2783 -36.2478 -36.2478 -36.2302 -36.2302 -36.1649 -36.1649 -0.4239 -0.4239 1.6211 1.6211 6.5716 6.5716 7.4041 7.4041 7.6037 7.6037 8.1405 8.1405 8.7174 8.7174 8.9636 8.9636 9.1705 9.1705 9.7112 9.7112 10.4700 10.4700 10.6255 10.6255 10.7369 10.7369 11.4511 11.4511 12.3541 12.3541 13.2756 13.2756 13.6408 13.6408 14.5262 14.5262 16.3679 16.3679 17.5179 17.5179 18.3832 18.3832 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 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 0.1925 0.1830 ( 4389 PWs) bands (ev): -71.8550 -71.8550 -71.8462 -71.8462 -40.7032 -40.7032 -40.6787 -40.6787 -36.2620 -36.2620 -36.2452 -36.2452 -36.2328 -36.2328 -36.1819 -36.1819 -0.2024 -0.2024 1.1978 1.1978 6.8378 6.8378 7.6165 7.6165 8.1352 8.1352 8.2227 8.2227 8.5359 8.5359 8.8242 8.8242 9.1841 9.1841 9.4913 9.4913 10.1366 10.1366 10.2198 10.2198 11.3998 11.3998 11.8276 11.8276 12.1698 12.1698 12.5839 12.5839 13.4836 13.4836 14.1903 14.1903 16.8350 16.8350 17.3036 17.3036 18.2619 18.2619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3660 ( 4390 PWs) bands (ev): -71.8506 -71.8506 -71.8506 -71.8506 -40.6908 -40.6908 -40.6908 -40.6908 -36.2390 -36.2390 -36.2390 -36.2390 -36.2223 -36.2223 -36.2223 -36.2223 0.4092 0.4092 0.4092 0.4092 7.4700 7.4700 7.4700 7.4700 8.1691 8.1691 8.1691 8.1691 8.8383 8.8383 8.8383 8.8383 9.6068 9.6068 9.6068 9.6068 9.7609 9.7609 9.7609 9.7609 11.3317 11.3317 11.3317 11.3317 12.6463 12.6463 12.6463 12.6463 13.3659 13.3659 13.3659 13.3659 17.2319 17.2319 17.2319 17.2319 18.7946 18.7946 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4376 PWs) bands (ev): -71.8568 -71.8568 -71.8444 -71.8444 -40.7086 -40.7086 -40.6741 -40.6741 -36.2783 -36.2783 -36.2489 -36.2489 -36.2309 -36.2309 -36.1652 -36.1652 0.2238 0.2238 1.3854 1.3854 6.8981 6.8981 7.4398 7.4398 7.5786 7.5786 8.1984 8.1984 8.4765 8.4765 8.7357 8.7357 8.9841 8.9841 9.8820 9.8820 10.0189 10.0189 10.5161 10.5161 10.5293 10.5293 10.7056 10.7056 11.5769 11.5769 11.9090 11.9090 13.7345 13.7345 14.8052 14.8052 16.4926 16.4926 17.6367 17.6367 17.8246 17.8246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1830 ( 4374 PWs) bands (ev): -71.8549 -71.8549 -71.8462 -71.8462 -40.7034 -40.7034 -40.6790 -40.6790 -36.2621 -36.2621 -36.2463 -36.2463 -36.2336 -36.2336 -36.1821 -36.1821 0.3815 0.3815 1.2057 1.2057 6.7499 6.7499 7.1339 7.1339 7.7140 7.7140 8.4666 8.4666 8.6776 8.6776 8.9345 8.9345 9.0652 9.0652 9.7013 9.7013 9.9876 9.9876 10.1487 10.1487 10.6020 10.6020 11.1915 11.1915 11.5382 11.5382 11.9110 11.9110 13.7601 13.7601 14.1118 14.1118 15.9670 15.9670 16.8162 16.8162 19.3055 19.3055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3660 ( 4364 PWs) bands (ev): -71.8506 -71.8506 -71.8506 -71.8506 -40.6911 -40.6911 -40.6911 -40.6911 -36.2399 -36.2399 -36.2399 -36.2399 -36.2224 -36.2224 -36.2224 -36.2224 0.7815 0.7815 0.7815 0.7815 6.7865 6.7865 6.7865 6.7865 8.1723 8.1723 8.1723 8.1723 8.9003 8.9003 8.9003 8.9003 9.5677 9.5677 9.5677 9.5677 9.8875 9.8875 9.8875 9.8875 10.7816 10.7816 10.7816 10.7816 12.5819 12.5819 12.5819 12.5819 12.8737 12.8737 12.8737 12.8737 16.4625 16.4625 16.4625 16.4625 19.8534 19.8534 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 0.0009 0.0009 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4366 PWs) bands (ev): -71.8567 -71.8567 -71.8443 -71.8443 -40.7087 -40.7087 -40.6743 -40.6743 -36.2783 -36.2783 -36.2494 -36.2494 -36.2313 -36.2313 -36.1653 -36.1653 0.8512 0.8512 1.0334 1.0334 6.1504 6.1504 7.5541 7.5541 7.9773 7.9773 8.3726 8.3726 8.5992 8.5992 9.0587 9.0587 9.5019 9.5019 9.6358 9.6358 9.8894 9.8894 9.9755 9.9755 10.4616 10.4616 10.6200 10.6200 10.6742 10.6742 11.2911 11.2911 13.6431 13.6431 15.0138 15.0138 16.7482 16.7482 16.8051 16.8051 17.7834 17.7834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1830 ( 4352 PWs) bands (ev): -71.8549 -71.8549 -71.8462 -71.8462 -40.7036 -40.7036 -40.6792 -40.6792 -36.2621 -36.2621 -36.2468 -36.2468 -36.2340 -36.2340 -36.1821 -36.1821 0.9013 0.9013 1.0343 1.0343 6.2082 6.2082 7.2595 7.2595 7.7204 7.7204 8.4155 8.4155 8.7141 8.7141 9.0403 9.0403 9.2225 9.2225 9.7496 9.7496 9.9688 9.9688 10.0934 10.0934 10.3961 10.3961 10.5038 10.5038 11.1657 11.1657 11.9249 11.9249 13.7901 13.7901 14.0551 14.0551 15.4943 15.4943 16.8491 16.8491 19.2236 19.2236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3660 ( 4364 PWs) bands (ev): -71.8505 -71.8505 -71.8505 -71.8505 -40.6913 -40.6913 -40.6913 -40.6913 -36.2404 -36.2404 -36.2404 -36.2404 -36.2224 -36.2224 -36.2224 -36.2224 0.9937 0.9937 0.9937 0.9937 6.5149 6.5149 6.5149 6.5149 8.1628 8.1628 8.1628 8.1628 8.7583 8.7583 8.7583 8.7583 9.6788 9.6788 9.6788 9.6788 9.9762 9.9762 9.9762 9.9762 10.2570 10.2570 10.2570 10.2570 12.3485 12.3485 12.3485 12.3485 13.2763 13.2763 13.2763 13.2763 16.2031 16.2031 16.2031 16.2031 19.3524 19.3524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4375 PWs) bands (ev): -71.8568 -71.8568 -71.8444 -71.8444 -40.7086 -40.7086 -40.6740 -40.6740 -36.2783 -36.2783 -36.2486 -36.2486 -36.2307 -36.2307 -36.1651 -36.1651 0.0260 0.0260 1.4703 1.4703 7.1690 7.1690 7.3784 7.3784 7.6571 7.6571 7.8914 7.8914 8.4508 8.4508 8.7370 8.7370 8.8098 8.8098 9.8785 9.8785 9.9982 9.9982 10.5280 10.5280 10.6398 10.6398 10.9425 10.9425 11.9893 11.9893 13.1555 13.1555 13.3513 13.3513 13.7101 13.7101 17.1940 17.1940 17.6633 17.6633 17.9310 17.9310 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 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 = 0.1667 0.2887 0.1830 ( 4376 PWs) bands (ev): -71.8549 -71.8549 -71.8462 -71.8462 -40.7034 -40.7034 -40.6790 -40.6790 -36.2621 -36.2621 -36.2460 -36.2460 -36.2334 -36.2334 -36.1820 -36.1820 0.2067 0.2067 1.2221 1.2221 6.8919 6.8919 7.3417 7.3417 7.7664 7.7664 8.2736 8.2736 8.4975 8.4975 8.8186 8.8186 9.2464 9.2464 9.6442 9.6442 10.0185 10.0185 10.1710 10.1710 10.6980 10.6980 11.3368 11.3368 11.9122 11.9122 12.3856 12.3856 12.7932 12.7932 14.3396 14.3396 17.3112 17.3112 17.5004 17.5004 18.1621 18.1621 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 0.2419 0.2419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3660 ( 4380 PWs) bands (ev): -71.8506 -71.8506 -71.8506 -71.8506 -40.6911 -40.6911 -40.6910 -40.6910 -36.2397 -36.2397 -36.2397 -36.2397 -36.2223 -36.2223 -36.2223 -36.2223 0.6786 0.6786 0.6832 0.6832 6.9914 6.9914 7.0085 7.0085 8.0775 8.0775 8.1002 8.1002 8.9449 8.9449 8.9604 8.9604 9.5418 9.5418 9.6041 9.6041 9.8137 9.8137 9.8780 9.8780 11.3427 11.3427 11.3649 11.3649 11.5219 11.5219 11.6175 11.6175 13.3758 13.3758 13.5806 13.5806 17.3052 17.3052 17.4178 17.4178 18.8767 18.8768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4363 PWs) bands (ev): -71.8567 -71.8567 -71.8444 -71.8444 -40.7087 -40.7087 -40.6743 -40.6743 -36.2783 -36.2783 -36.2494 -36.2494 -36.2313 -36.2313 -36.1653 -36.1653 0.6913 0.6913 1.2156 1.2156 6.4345 6.4345 7.3573 7.3573 7.7823 7.7823 8.0666 8.0666 8.5297 8.5297 8.9307 8.9307 9.1251 9.1251 9.7407 9.7407 10.2131 10.2131 10.2642 10.2642 10.5163 10.5163 10.6678 10.6678 11.1075 11.1075 12.0143 12.0143 13.1093 13.1093 13.5253 13.5253 16.2999 16.2999 17.5141 17.5141 18.7065 18.7065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1830 ( 4367 PWs) bands (ev): -71.8549 -71.8549 -71.8462 -71.8462 -40.7036 -40.7036 -40.6792 -40.6792 -36.2621 -36.2621 -36.2468 -36.2468 -36.2340 -36.2340 -36.1822 -36.1822 0.7814 0.7814 1.1568 1.1568 6.5210 6.5210 7.1517 7.1517 7.7201 7.7201 8.0649 8.0649 8.4701 8.4701 9.1084 9.1084 9.3032 9.3032 9.7392 9.7392 9.9665 9.9665 10.2239 10.2239 10.4313 10.4313 10.7442 10.7442 10.8952 10.8952 12.2261 12.2261 12.7825 12.7825 14.2412 14.2412 16.8658 16.8658 17.6240 17.6240 18.2620 18.2620 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 0.4125 0.4125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3660 ( 4380 PWs) bands (ev): -71.8505 -71.8505 -71.8505 -71.8505 -40.6913 -40.6913 -40.6913 -40.6913 -36.2404 -36.2404 -36.2404 -36.2404 -36.2224 -36.2224 -36.2224 -36.2224 0.9791 0.9791 0.9901 0.9901 6.7172 6.7172 6.7460 6.7460 7.9511 7.9511 8.0348 8.0348 8.7048 8.7048 8.7299 8.7299 9.6044 9.6044 9.6471 9.6471 9.9271 9.9271 10.0867 10.0867 10.3487 10.3487 10.3984 10.3984 11.4061 11.4061 11.4113 11.4113 14.0995 14.0995 14.2883 14.2883 16.9601 16.9601 17.0526 17.0526 19.3736 19.4067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4368 PWs) bands (ev): -71.8567 -71.8567 -71.8443 -71.8443 -40.7088 -40.7088 -40.6744 -40.6744 -36.2783 -36.2783 -36.2497 -36.2497 -36.2315 -36.2315 -36.1653 -36.1653 1.0443 1.0443 1.0614 1.0614 6.3234 6.3234 7.1323 7.1323 7.2807 7.2807 8.3482 8.3482 8.4366 8.4366 8.9490 8.9490 9.6669 9.6669 9.9205 9.9205 10.0417 10.0417 10.5037 10.5037 10.5948 10.5948 10.6432 10.6432 11.5929 11.5929 11.7368 11.7368 12.3266 12.3266 12.3717 12.3717 15.8148 15.8148 18.7553 18.7553 20.0146 20.0146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1830 ( 4380 PWs) bands (ev): -71.8549 -71.8549 -71.8462 -71.8462 -40.7036 -40.7036 -40.6793 -40.6793 -36.2621 -36.2621 -36.2470 -36.2470 -36.2342 -36.2342 -36.1822 -36.1822 1.0605 1.0605 1.0778 1.0778 6.6774 6.6774 7.0391 7.0391 7.1986 7.1986 8.3447 8.3447 8.4244 8.4244 9.0513 9.0513 9.1814 9.1814 9.7055 9.7055 9.9852 9.9852 10.3950 10.3950 10.4935 10.4935 10.5496 10.5496 11.0297 11.0297 11.2001 11.2001 13.5572 13.5572 13.6518 13.6518 16.8002 16.8002 18.7861 18.7861 19.5533 19.5533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3660 ( 4362 PWs) bands (ev): -71.8505 -71.8505 -71.8505 -71.8505 -40.6914 -40.6914 -40.6913 -40.6913 -36.2407 -36.2407 -36.2406 -36.2406 -36.2225 -36.2225 -36.2224 -36.2224 1.0770 1.0770 1.0945 1.0945 6.9410 6.9410 7.0830 7.0830 7.5454 7.5454 7.8500 7.8500 8.3663 8.3663 8.4827 8.4827 9.6189 9.6189 9.7050 9.7050 9.7658 9.7658 9.9716 9.9716 10.5005 10.5005 10.5838 10.5838 10.7765 10.7765 10.9320 10.9320 14.7704 14.7704 14.9638 14.9638 18.0696 18.0696 18.2119 18.2119 18.2920 18.2920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7777 ev ! total energy = -576.15544248 Ry Harris-Foulkes estimate = -576.15544248 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -305.32436425 Ry hartree contribution = 175.17366987 Ry xc contribution = -95.12868031 Ry ewald contribution = -350.87573976 Ry smearing contrib. (-TS) = -0.00032803 Ry convergence has been achieved in 7 iterations Writing output data file TePd.save init_run : 0.99s CPU 1.09s WALL ( 1 calls) electrons : 20.19s CPU 20.52s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.66s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 16.05s CPU 16.30s WALL ( 7 calls) sum_band : 3.26s CPU 3.31s WALL ( 7 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.05s WALL ( 8 calls) newd : 0.84s CPU 0.90s WALL ( 8 calls) mix_rho : 0.03s CPU 0.03s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 315 calls) cegterg : 15.28s CPU 15.50s WALL ( 147 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.64s WALL ( 147 calls) addusdens : 0.68s CPU 0.68s WALL ( 7 calls) Called by *egterg: h_psi : 9.84s CPU 10.01s WALL ( 608 calls) s_psi : 0.60s CPU 0.62s WALL ( 608 calls) g_psi : 0.02s CPU 0.02s WALL ( 440 calls) cdiaghg : 3.84s CPU 3.86s WALL ( 587 calls) cegterg:over : 0.51s CPU 0.51s WALL ( 440 calls) cegterg:upda : 0.46s CPU 0.42s WALL ( 440 calls) cegterg:last : 0.13s CPU 0.14s WALL ( 147 calls) cdiaghg:chol : 0.24s CPU 0.23s WALL ( 587 calls) cdiaghg:inve : 0.18s CPU 0.14s WALL ( 587 calls) cdiaghg:para : 0.20s CPU 0.24s WALL ( 1174 calls) Called by h_psi: h_psi:vloc : 8.34s CPU 8.53s WALL ( 608 calls) h_psi:vnl : 1.47s CPU 1.44s WALL ( 608 calls) add_vuspsi : 0.74s CPU 0.72s WALL ( 608 calls) General routines calbec : 0.92s CPU 0.93s WALL ( 755 calls) fft : 0.10s CPU 0.10s WALL ( 232 calls) ffts : 0.01s CPU 0.01s WALL ( 60 calls) fftw : 8.87s CPU 9.14s WALL ( 112544 calls) interpolate : 0.03s CPU 0.04s WALL ( 60 calls) Parallel routines fft_scatter : 3.51s CPU 3.53s WALL ( 112836 calls) PWSCF : 24.04s CPU 25.59s WALL This run was terminated on: 21: 6:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=