Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 5:33 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 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 21 11 3 2989 1169 181 Max 22 12 4 3010 1198 216 Sum 769 421 121 107753 42645 7045 bravais-lattice index = 14 lattice parameter (alat) = 5.8589 a.u. unit-cell volume = 1078.6085 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 5.858906 celldm(2)= 1.000000 celldm(3)= 6.192749 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 6.192749 ) 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 0.161479 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 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 ) ( 3.0963747 ) 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 ) ( 3.0963747 ) 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 ) ( 3.0963747 ) 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 ) ( 3.0963747 ) 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 ) ( 3.0963747 ) 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 ) ( 3.0963747 ) 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 ) ( 3.0963747 ) 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 ) ( 3.0963747 ) 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 ) ( 3.0963747 ) 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 ) ( 3.0963747 ) 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 ) ( 3.0963747 ) 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 ) ( 3.0963747 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0538264), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.0538264), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.0538264), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.0538264), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.0538264), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.0538264), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.0538264), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.0538264), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 107753 G-vectors FFT dimensions: ( 36, 36, 216) Smooth grid: 42645 G-vectors FFT dimensions: ( 25, 25, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 310, 120) NL pseudopotentials 0.78 Mb ( 155, 328) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 2991) G-vector shells 0.01 Mb ( 1360) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 310, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.20 Mb ( 328, 2, 120) Arrays for rho mixing 0.95 Mb ( 7776, 8) Initial potential from superposition of free atoms starting charge 99.99034, renormalised to 100.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 54.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 10.5 secs total energy = -902.44778498 Ry Harris-Foulkes estimate = -904.62010256 Ry estimated scf accuracy < 2.79859411 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 4.1 total cpu time spent up to now is 18.8 secs total energy = -899.84158224 Ry Harris-Foulkes estimate = -906.41357235 Ry estimated scf accuracy < 24.05549820 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 5.2 total cpu time spent up to now is 28.8 secs total energy = -900.76802669 Ry Harris-Foulkes estimate = -905.98532264 Ry estimated scf accuracy < 43.34510087 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 4.2 total cpu time spent up to now is 35.9 secs total energy = -903.91106995 Ry Harris-Foulkes estimate = -904.00093217 Ry estimated scf accuracy < 0.29317159 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 4.4 total cpu time spent up to now is 42.2 secs total energy = -903.94000486 Ry Harris-Foulkes estimate = -903.94858353 Ry estimated scf accuracy < 0.05317625 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 4.1 total cpu time spent up to now is 48.0 secs total energy = -903.93965861 Ry Harris-Foulkes estimate = -903.94298850 Ry estimated scf accuracy < 0.01677106 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 5.3 total cpu time spent up to now is 55.0 secs total energy = -903.94169280 Ry Harris-Foulkes estimate = -903.94183100 Ry estimated scf accuracy < 0.00030843 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-07, avg # of iterations = 4.7 total cpu time spent up to now is 62.9 secs total energy = -903.94178925 Ry Harris-Foulkes estimate = -903.94179085 Ry estimated scf accuracy < 0.00000490 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-09, avg # of iterations = 3.9 total cpu time spent up to now is 70.3 secs total energy = -903.94179105 Ry Harris-Foulkes estimate = -903.94179173 Ry estimated scf accuracy < 0.00000191 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.5 total cpu time spent up to now is 75.8 secs total energy = -903.94179128 Ry Harris-Foulkes estimate = -903.94179130 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 4.0 total cpu time spent up to now is 83.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5333 PWs) bands (ev): -51.7518 -51.7518 -51.7517 -51.7517 -51.1777 -51.1777 -51.1775 -51.1775 -51.1771 -51.1771 -51.1770 -51.1770 -24.5800 -24.5800 -24.5795 -24.5795 -23.9836 -23.9836 -23.9833 -23.9833 -23.9773 -23.9773 -23.9768 -23.9768 -16.0848 -16.0848 -16.0840 -16.0840 -15.6906 -15.6906 -15.6903 -15.6903 -15.4016 -15.4016 -15.3965 -15.3965 -15.3088 -15.3088 -15.3039 -15.3039 -15.0663 -15.0663 -15.0656 -15.0656 -15.0646 -15.0646 -15.0641 -15.0641 2.7325 2.7325 2.7592 2.7592 4.6914 4.6914 4.7923 4.7923 7.7838 7.7838 8.5302 8.5302 8.6535 8.6535 9.7056 9.7056 11.2885 11.2885 12.0341 12.0341 12.0356 12.0356 12.0728 12.0728 12.1537 12.1537 12.1555 12.1555 13.6740 13.6740 13.9669 13.9669 13.9745 13.9745 14.0528 14.0528 14.0609 14.0609 14.7095 14.7095 14.9593 14.9593 15.6236 15.6236 16.0213 16.0213 16.0345 16.0345 16.3754 16.3754 16.3807 16.3807 17.8651 17.8651 17.9091 17.9091 17.9309 17.9309 17.9493 17.9493 17.9749 17.9749 17.9788 17.9788 17.9919 17.9919 18.0766 18.0766 18.2975 18.2975 18.3097 18.3097 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 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 0.0538 ( 5314 PWs) bands (ev): -51.7518 -51.7518 -51.7517 -51.7517 -51.1776 -51.1776 -51.1776 -51.1776 -51.1771 -51.1771 -51.1770 -51.1770 -24.5798 -24.5798 -24.5796 -24.5796 -23.9835 -23.9835 -23.9831 -23.9831 -23.9770 -23.9770 -23.9768 -23.9768 -16.0846 -16.0846 -16.0841 -16.0841 -15.6905 -15.6905 -15.6904 -15.6904 -15.4003 -15.4003 -15.3976 -15.3976 -15.3072 -15.3072 -15.3049 -15.3049 -15.0660 -15.0660 -15.0659 -15.0659 -15.0645 -15.0645 -15.0643 -15.0643 2.7391 2.7391 2.7525 2.7525 4.7161 4.7161 4.7665 4.7665 7.8890 7.8890 8.1760 8.1760 9.0641 9.0641 9.4975 9.4975 11.4896 11.4896 11.8682 11.8682 12.0345 12.0345 12.0352 12.0352 12.1543 12.1543 12.1551 12.1551 13.8914 13.8914 13.9688 13.9688 13.9726 13.9726 14.0544 14.0544 14.0595 14.0595 14.3385 14.3385 15.2604 15.2604 15.5281 15.5281 16.0246 16.0246 16.0311 16.0311 16.3761 16.3761 16.3788 16.3788 17.8741 17.8741 17.8951 17.8951 17.9414 17.9414 17.9616 17.9616 17.9635 17.9635 17.9738 17.9738 18.0153 18.0153 18.0559 18.0559 18.2955 18.2955 18.3019 18.3019 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 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 0.1650-0.0000 ( 5311 PWs) bands (ev): -51.7444 -51.7444 -51.7444 -51.7444 -51.1706 -51.1706 -51.1706 -51.1706 -51.1701 -51.1701 -51.1701 -51.1701 -24.6023 -24.6023 -24.6023 -24.6023 -24.0088 -24.0088 -24.0085 -24.0085 -23.9983 -23.9983 -23.9980 -23.9980 -16.0915 -16.0915 -16.0911 -16.0911 -15.7909 -15.7909 -15.7907 -15.7907 -15.4130 -15.4130 -15.4084 -15.4084 -15.3392 -15.3392 -15.3351 -15.3351 -15.1495 -15.1495 -15.1494 -15.1494 -15.1459 -15.1459 -15.1458 -15.1458 3.1749 3.1749 3.1968 3.1968 4.8410 4.8410 4.9044 4.9044 8.2747 8.2747 8.6806 8.6806 9.2535 9.2535 10.0196 10.0196 10.7999 10.7999 11.4887 11.4887 12.2600 12.2600 12.2735 12.2735 12.4298 12.4298 12.6497 12.6497 12.6657 12.6657 12.9560 12.9560 13.7827 13.7827 13.8166 13.8166 13.9224 13.9224 14.4468 14.4468 14.9813 14.9813 15.2597 15.2597 15.4020 15.4020 16.1196 16.1196 16.4351 16.4351 16.7156 16.7156 16.7661 16.7661 17.0017 17.0017 17.5851 17.5851 17.6801 17.6801 17.7472 17.7472 18.0669 18.0669 18.4922 18.4922 18.6521 18.6521 18.9754 18.9754 19.1605 19.1605 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 0.9466 0.9466 0.3026 0.3026 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 0.1650 0.0538 ( 5305 PWs) bands (ev): -51.7444 -51.7444 -51.7444 -51.7444 -51.1706 -51.1706 -51.1706 -51.1706 -51.1701 -51.1701 -51.1701 -51.1701 -24.6023 -24.6023 -24.6023 -24.6023 -24.0087 -24.0087 -24.0085 -24.0085 -23.9982 -23.9982 -23.9981 -23.9981 -16.0914 -16.0914 -16.0912 -16.0912 -15.7907 -15.7907 -15.7907 -15.7907 -15.4119 -15.4119 -15.4096 -15.4096 -15.3381 -15.3381 -15.3361 -15.3361 -15.1494 -15.1494 -15.1494 -15.1494 -15.1459 -15.1459 -15.1457 -15.1457 3.1803 3.1803 3.1912 3.1912 4.8568 4.8568 4.8885 4.8885 8.3475 8.3475 8.5347 8.5347 9.4585 9.4585 9.8101 9.8101 11.0037 11.0037 11.3276 11.3276 12.2633 12.2633 12.2689 12.2689 12.5001 12.5001 12.5888 12.5888 12.7518 12.7518 12.8848 12.8848 13.8002 13.8002 13.8128 13.8128 14.0207 14.0207 14.2694 14.2694 15.0855 15.0855 15.1959 15.1959 15.5642 15.5642 15.8865 15.8865 16.5882 16.5882 16.6938 16.6938 16.7986 16.7986 16.9182 16.9182 17.6365 17.6365 17.6897 17.6897 17.7911 17.7911 17.9702 17.9702 18.5301 18.5301 18.6103 18.6103 19.0289 19.0289 19.1205 19.1205 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 0.9888 0.9888 0.0381 0.0381 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 0.3299-0.0000 ( 5317 PWs) bands (ev): -51.7278 -51.7278 -51.7278 -51.7278 -51.1549 -51.1549 -51.1549 -51.1549 -51.1546 -51.1546 -51.1546 -51.1546 -24.6540 -24.6540 -24.6539 -24.6539 -24.0622 -24.0622 -24.0620 -24.0620 -24.0505 -24.0505 -24.0505 -24.0505 -16.1599 -16.1599 -16.1599 -16.1599 -15.9442 -15.9442 -15.9441 -15.9441 -15.4958 -15.4958 -15.4944 -15.4944 -15.4699 -15.4699 -15.4690 -15.4690 -15.2764 -15.2764 -15.2752 -15.2752 -15.2570 -15.2570 -15.2558 -15.2558 4.1875 4.1875 4.1963 4.1963 5.0340 5.0340 5.0496 5.0496 9.2028 9.2028 9.4917 9.4917 10.0150 10.0150 10.5907 10.5907 10.9996 10.9996 11.0686 11.0686 11.3999 11.3999 11.6969 11.6969 12.2974 12.2974 12.3474 12.3474 12.4566 12.4566 12.6590 12.6590 13.4722 13.4722 13.6279 13.6279 13.6533 13.6533 13.8148 13.8148 14.2309 14.2309 14.4941 14.4941 15.3624 15.3624 15.4302 15.4302 16.4431 16.4431 16.7466 16.7466 17.4502 17.4502 17.9489 17.9489 18.1220 18.1220 18.2211 18.2211 18.3804 18.3804 18.4394 18.4394 18.6110 18.6110 18.7995 18.7995 18.9432 18.9432 19.1274 19.1274 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 0.6443 0.6443 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 0.3299 0.0538 ( 5308 PWs) bands (ev): -51.7278 -51.7278 -51.7278 -51.7278 -51.1549 -51.1549 -51.1549 -51.1549 -51.1546 -51.1546 -51.1546 -51.1546 -24.6539 -24.6539 -24.6539 -24.6539 -24.0621 -24.0621 -24.0620 -24.0620 -24.0505 -24.0505 -24.0505 -24.0505 -16.1599 -16.1599 -16.1599 -16.1599 -15.9442 -15.9442 -15.9441 -15.9441 -15.4953 -15.4953 -15.4947 -15.4947 -15.4696 -15.4696 -15.4692 -15.4692 -15.2761 -15.2761 -15.2756 -15.2756 -15.2567 -15.2567 -15.2561 -15.2561 4.1897 4.1897 4.1940 4.1940 5.0380 5.0380 5.0458 5.0458 9.2544 9.2544 9.3887 9.3887 10.1736 10.1736 10.4458 10.4458 11.0158 11.0158 11.0452 11.0452 11.5004 11.5004 11.6410 11.6410 12.3146 12.3146 12.3381 12.3381 12.4977 12.4977 12.5985 12.5985 13.5372 13.5372 13.6187 13.6187 13.6594 13.6594 13.7297 13.7297 14.3168 14.3168 14.4419 14.4419 15.3785 15.3785 15.4123 15.4123 16.5064 16.5064 16.6530 16.6530 17.5713 17.5713 17.8039 17.8039 18.1354 18.1354 18.1850 18.1850 18.4279 18.4279 18.5263 18.5263 18.6383 18.6383 18.8402 18.8402 18.9211 18.9211 18.9872 18.9873 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 0.9994 0.9994 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 0.4949-0.0000 ( 5332 PWs) bands (ev): -51.7144 -51.7144 -51.7144 -51.7144 -51.1422 -51.1422 -51.1422 -51.1422 -51.1422 -51.1422 -51.1421 -51.1421 -24.6964 -24.6964 -24.6963 -24.6963 -24.1019 -24.1019 -24.1018 -24.1018 -24.0969 -24.0969 -24.0968 -24.0968 -16.2914 -16.2914 -16.2914 -16.2914 -15.9780 -15.9780 -15.9779 -15.9779 -15.6334 -15.6334 -15.6326 -15.6326 -15.6015 -15.6015 -15.6006 -15.6006 -15.3195 -15.3195 -15.3176 -15.3176 -15.2923 -15.2923 -15.2905 -15.2905 4.5823 4.5823 4.5862 4.5862 5.6388 5.6388 5.6474 5.6474 9.0147 9.0147 9.1247 9.1247 10.5895 10.5895 10.9532 10.9532 11.3400 11.3400 11.5800 11.5800 11.6939 11.6939 12.0092 12.0092 12.1023 12.1023 12.1231 12.1231 12.2225 12.2225 12.4758 12.4758 12.9938 12.9938 13.0327 13.0327 13.7391 13.7391 13.7609 13.7609 14.0644 14.0644 14.1519 14.1519 14.7844 14.7844 14.8724 14.8724 16.4823 16.4823 16.5290 16.5290 17.9118 17.9118 18.1680 18.1680 18.4208 18.4208 18.6119 18.6119 18.8256 18.8256 19.0992 19.0992 19.4638 19.4638 19.9451 19.9451 19.9691 19.9691 20.1716 20.1716 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 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 0.4949 0.0538 ( 5327 PWs) bands (ev): -51.7144 -51.7144 -51.7144 -51.7144 -51.1422 -51.1422 -51.1422 -51.1422 -51.1422 -51.1422 -51.1421 -51.1421 -24.6963 -24.6963 -24.6963 -24.6963 -24.1019 -24.1019 -24.1018 -24.1018 -24.0968 -24.0968 -24.0968 -24.0968 -16.2914 -16.2914 -16.2914 -16.2914 -15.9780 -15.9780 -15.9779 -15.9779 -15.6332 -15.6332 -15.6328 -15.6328 -15.6012 -15.6012 -15.6008 -15.6008 -15.3190 -15.3190 -15.3181 -15.3181 -15.2918 -15.2918 -15.2909 -15.2909 4.5833 4.5833 4.5852 4.5852 5.6409 5.6409 5.6452 5.6452 9.0398 9.0398 9.0945 9.0945 10.6751 10.6751 10.8566 10.8566 11.3631 11.3631 11.4446 11.4446 11.8664 11.8664 11.9804 11.9804 12.1127 12.1127 12.1229 12.1229 12.2685 12.2685 12.4016 12.4016 13.0044 13.0044 13.0235 13.0235 13.7453 13.7453 13.7562 13.7562 14.0830 14.0830 14.1262 14.1262 14.8098 14.8098 14.8534 14.8534 16.4921 16.4921 16.5155 16.5155 17.9666 17.9666 18.0919 18.0919 18.5153 18.5153 18.6409 18.6409 18.7807 18.7807 18.9221 18.9221 19.6949 19.6949 19.9303 19.9303 19.9711 19.9711 20.0523 20.0523 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 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 = 0.1429 0.2474-0.0000 ( 5288 PWs) bands (ev): -51.7324 -51.7324 -51.7323 -51.7323 -51.1592 -51.1592 -51.1592 -51.1592 -51.1589 -51.1589 -51.1589 -51.1589 -24.6393 -24.6393 -24.6392 -24.6392 -24.0476 -24.0476 -24.0474 -24.0474 -24.0352 -24.0352 -24.0351 -24.0351 -16.1204 -16.1204 -16.1202 -16.1202 -15.9244 -15.9244 -15.9243 -15.9243 -15.4561 -15.4561 -15.4536 -15.4536 -15.4135 -15.4135 -15.4116 -15.4116 -15.2579 -15.2579 -15.2572 -15.2572 -15.2502 -15.2502 -15.2496 -15.2496 3.9295 3.9295 3.9425 3.9425 4.9790 4.9790 5.0008 5.0008 9.0951 9.0951 9.1279 9.1279 10.2337 10.2337 10.4875 10.4875 10.6412 10.6412 11.3000 11.3000 11.3408 11.3408 11.8998 11.8998 12.5234 12.5234 12.5353 12.5353 12.6223 12.6223 12.6500 12.6500 12.9455 12.9455 13.2155 13.2155 13.8919 13.8919 14.0438 14.0438 14.6029 14.6029 15.4049 15.4049 15.4365 15.4365 15.6275 15.6275 15.7921 15.7921 16.6484 16.6484 16.7936 16.7936 17.3426 17.3426 17.4392 17.4392 17.9375 17.9375 18.3130 18.3130 18.4261 18.4261 18.5243 18.5243 19.0439 19.0439 19.1456 19.1456 19.4958 19.4958 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 0.9996 0.9996 0.0543 0.0543 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 = 0.1429 0.2474 0.0538 ( 5294 PWs) bands (ev): -51.7324 -51.7324 -51.7324 -51.7324 -51.1592 -51.1592 -51.1592 -51.1592 -51.1589 -51.1589 -51.1589 -51.1589 -24.6393 -24.6393 -24.6392 -24.6392 -24.0476 -24.0476 -24.0474 -24.0474 -24.0352 -24.0352 -24.0352 -24.0352 -16.1204 -16.1204 -16.1203 -16.1203 -15.9243 -15.9243 -15.9243 -15.9243 -15.4556 -15.4556 -15.4542 -15.4542 -15.4131 -15.4131 -15.4120 -15.4120 -15.2579 -15.2579 -15.2572 -15.2572 -15.2502 -15.2502 -15.2496 -15.2496 3.9327 3.9327 3.9392 3.9392 4.9845 4.9845 4.9954 4.9954 9.0989 9.0989 9.1239 9.1239 10.2684 10.2684 10.3811 10.3811 10.7988 10.7988 11.0479 11.0479 11.5874 11.5874 11.8074 11.8074 12.5242 12.5242 12.5310 12.5310 12.6232 12.6232 12.6511 12.6511 13.0192 13.0192 13.1533 13.1533 13.9102 13.9102 13.9769 13.9769 14.7868 14.7868 15.1449 15.1449 15.4767 15.4767 15.5585 15.5585 16.0564 16.0564 16.3999 16.3999 17.0046 17.0046 17.2378 17.2378 17.5501 17.5501 17.7928 17.7928 18.3133 18.3133 18.4169 18.4169 18.6829 18.6829 18.9389 18.9389 19.2166 19.2166 19.4136 19.4136 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 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 = 0.1429 0.4124-0.0000 ( 5320 PWs) bands (ev): -51.7174 -51.7174 -51.7174 -51.7174 -51.1451 -51.1451 -51.1450 -51.1450 -51.1449 -51.1449 -51.1449 -51.1449 -24.6863 -24.6863 -24.6862 -24.6862 -24.0943 -24.0943 -24.0940 -24.0940 -24.0843 -24.0843 -24.0841 -24.0841 -16.2255 -16.2255 -16.2254 -16.2254 -16.0091 -16.0091 -16.0089 -16.0089 -15.5724 -15.5724 -15.5717 -15.5717 -15.5366 -15.5366 -15.5358 -15.5358 -15.3459 -15.3459 -15.3441 -15.3441 -15.3260 -15.3260 -15.3241 -15.3241 4.7704 4.7704 4.7734 4.7734 5.2207 5.2207 5.2256 5.2256 9.6752 9.6752 9.9284 9.9284 10.1744 10.1744 10.8208 10.8208 10.9497 10.9497 11.3346 11.3346 11.7354 11.7354 11.8342 11.8342 11.8909 11.8909 12.1968 12.1968 12.3739 12.3739 12.4858 12.4858 12.5378 12.5378 12.7660 12.7660 13.8209 13.8209 14.2670 14.2670 14.5057 14.5057 14.8037 14.8037 15.0331 15.0331 15.1677 15.1677 15.8803 15.8803 16.0622 16.0622 17.4579 17.4579 17.7078 17.7078 17.8496 17.8496 18.0021 18.0021 18.5830 18.5830 18.6418 18.6418 19.1036 19.1036 19.3689 19.3689 19.8125 19.8125 20.1058 20.1058 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 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 = 0.1429 0.4124 0.0538 ( 5313 PWs) bands (ev): -51.7174 -51.7174 -51.7174 -51.7174 -51.1450 -51.1450 -51.1450 -51.1450 -51.1449 -51.1449 -51.1449 -51.1449 -24.6863 -24.6863 -24.6862 -24.6862 -24.0942 -24.0942 -24.0940 -24.0940 -24.0843 -24.0843 -24.0841 -24.0841 -16.2254 -16.2254 -16.2254 -16.2254 -16.0090 -16.0090 -16.0089 -16.0089 -15.5723 -15.5723 -15.5717 -15.5717 -15.5365 -15.5365 -15.5358 -15.5358 -15.3457 -15.3457 -15.3443 -15.3443 -15.3256 -15.3256 -15.3244 -15.3244 4.7712 4.7712 4.7727 4.7727 5.2219 5.2219 5.2244 5.2244 9.7144 9.7144 9.8247 9.8247 10.3335 10.3335 10.6001 10.6001 11.1276 11.1276 11.2793 11.2793 11.7423 11.7423 11.8249 11.8249 11.9459 11.9459 12.0993 12.0993 12.4461 12.4461 12.4812 12.4812 12.5734 12.5734 12.6947 12.6947 13.9200 13.9200 14.1296 14.1296 14.5964 14.5964 14.7279 14.7279 15.0846 15.0846 15.1654 15.1654 15.9175 15.9175 16.0091 16.0091 17.4738 17.4738 17.5699 17.5699 18.0453 18.0453 18.1487 18.1487 18.3858 18.3858 18.4853 18.4853 19.2459 19.2459 19.4053 19.4053 19.8550 19.8550 20.0472 20.0472 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 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 = 0.1429 0.5774-0.0000 ( 5314 PWs) bands (ev): -51.7107 -51.7107 -51.7107 -51.7107 -51.1387 -51.1387 -51.1387 -51.1387 -51.1387 -51.1387 -51.1386 -51.1386 -24.7075 -24.7075 -24.7073 -24.7073 -24.1138 -24.1138 -24.1134 -24.1134 -24.1077 -24.1077 -24.1073 -24.1073 -16.2942 -16.2942 -16.2941 -16.2941 -16.0212 -16.0212 -16.0210 -16.0210 -15.6398 -15.6398 -15.6393 -15.6393 -15.5969 -15.5969 -15.5963 -15.5963 -15.3718 -15.3718 -15.3697 -15.3697 -15.3471 -15.3471 -15.3451 -15.3451 4.7951 4.7951 4.7983 4.7983 5.7435 5.7435 5.7487 5.7487 9.2380 9.2380 9.2914 9.2914 10.8318 10.8318 11.0122 11.0122 11.4743 11.4743 11.5861 11.5861 11.7863 11.7863 11.9505 11.9505 12.1552 12.1552 12.2346 12.2346 12.4281 12.4281 12.4987 12.4987 12.7089 12.7089 12.8512 12.8512 13.1494 13.1494 13.7915 13.7915 14.0471 14.0471 14.5790 14.5790 14.9500 14.9500 15.1052 15.1052 15.6317 15.6317 16.0833 16.0833 17.7558 17.7558 18.0511 18.0511 18.1517 18.1517 18.7558 18.7558 18.8585 18.8585 19.3081 19.3081 19.7065 19.7065 19.7221 19.7221 19.9547 19.9547 20.0360 20.0360 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 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 = 0.1429 0.5774 0.0538 ( 5329 PWs) bands (ev): -51.7107 -51.7107 -51.7107 -51.7107 -51.1387 -51.1387 -51.1387 -51.1387 -51.1387 -51.1387 -51.1387 -51.1387 -24.7075 -24.7075 -24.7074 -24.7074 -24.1139 -24.1139 -24.1134 -24.1134 -24.1077 -24.1077 -24.1073 -24.1073 -16.2942 -16.2942 -16.2941 -16.2941 -16.0212 -16.0212 -16.0211 -16.0211 -15.6398 -15.6398 -15.6394 -15.6394 -15.5969 -15.5969 -15.5964 -15.5964 -15.3715 -15.3715 -15.3701 -15.3701 -15.3467 -15.3467 -15.3455 -15.3455 4.7959 4.7959 4.7975 4.7975 5.7448 5.7448 5.7474 5.7474 9.2507 9.2507 9.2774 9.2774 10.8748 10.8748 10.9649 10.9649 11.4912 11.4912 11.5573 11.5573 11.8241 11.8241 11.9197 11.9197 12.1764 12.1764 12.2164 12.2164 12.4341 12.4341 12.4802 12.4802 12.7212 12.7212 12.8479 12.8479 13.2689 13.2689 13.5533 13.5533 14.2494 14.2494 14.4740 14.4740 14.9931 14.9931 15.0951 15.0951 15.7259 15.7259 15.9575 15.9575 17.9005 17.9005 18.0897 18.0897 18.1303 18.1303 18.4278 18.4278 19.0423 19.0423 19.3061 19.3061 19.6919 19.6919 19.7548 19.7548 19.9537 19.9537 20.0429 20.0429 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 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 = 0.2857 0.4949-0.0000 ( 5328 PWs) bands (ev): -51.7091 -51.7091 -51.7091 -51.7091 -51.1372 -51.1372 -51.1372 -51.1372 -51.1371 -51.1371 -51.1371 -51.1371 -24.7120 -24.7120 -24.7120 -24.7120 -24.1198 -24.1198 -24.1196 -24.1196 -24.1108 -24.1108 -24.1106 -24.1106 -16.2599 -16.2599 -16.2598 -16.2598 -16.0780 -16.0780 -16.0780 -16.0780 -15.6052 -15.6052 -15.6051 -15.6051 -15.5477 -15.5477 -15.5475 -15.5475 -15.4359 -15.4359 -15.4340 -15.4340 -15.4233 -15.4233 -15.4216 -15.4216 5.1983 5.1983 5.1994 5.1994 5.4551 5.4551 5.4563 5.4563 10.0059 10.0059 10.0295 10.0295 10.6822 10.6822 10.8183 10.8183 11.0593 11.0593 11.2878 11.2878 11.7065 11.7065 11.8611 11.8611 12.2038 12.2038 12.2127 12.2127 12.3936 12.3936 12.4169 12.4169 12.7054 12.7054 12.8017 12.8017 14.0472 14.0472 14.0979 14.0979 14.3678 14.3678 14.6096 14.6096 14.9169 14.9169 14.9850 14.9850 15.5299 15.5299 15.6877 15.6877 17.4315 17.4315 17.6485 17.6485 18.2175 18.2175 18.2450 18.2450 18.5180 18.5180 18.7063 18.7063 18.9527 18.9527 19.0423 19.0423 19.8116 19.8116 19.9115 19.9115 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 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 = 0.2857 0.4949 0.0538 ( 5335 PWs) bands (ev): -51.7091 -51.7091 -51.7091 -51.7091 -51.1372 -51.1372 -51.1371 -51.1371 -51.1371 -51.1371 -51.1371 -51.1371 -24.7120 -24.7120 -24.7120 -24.7120 -24.1199 -24.1199 -24.1195 -24.1195 -24.1109 -24.1109 -24.1106 -24.1106 -16.2599 -16.2599 -16.2599 -16.2599 -16.0780 -16.0780 -16.0780 -16.0780 -15.6052 -15.6052 -15.6051 -15.6051 -15.5477 -15.5477 -15.5476 -15.5476 -15.4360 -15.4360 -15.4340 -15.4340 -15.4233 -15.4233 -15.4216 -15.4216 5.1985 5.1985 5.1991 5.1991 5.4553 5.4553 5.4560 5.4560 10.0114 10.0114 10.0235 10.0235 10.6999 10.6999 10.7850 10.7850 11.1049 11.1049 11.2468 11.2468 11.7462 11.7462 11.8320 11.8320 12.2035 12.2035 12.2127 12.2127 12.3938 12.3938 12.4136 12.4136 12.7090 12.7090 12.8049 12.8049 14.0458 14.0458 14.0697 14.0697 14.3946 14.3946 14.6230 14.6230 14.9281 14.9281 14.9760 14.9760 15.5201 15.5201 15.6632 15.6632 17.5580 17.5580 17.7497 17.7497 18.0120 18.0120 18.1073 18.1073 18.4762 18.4762 18.6359 18.6359 19.0901 19.0901 19.3100 19.3100 19.7383 19.7384 19.8302 19.8302 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 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 16.7547 ev ! total energy = -903.94179129 Ry Harris-Foulkes estimate = -903.94179130 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -313.71295895 Ry hartree contribution = 206.36808603 Ry xc contribution = -269.06984267 Ry ewald contribution = -527.52690073 Ry smearing contrib. (-TS) = -0.00017498 Ry convergence has been achieved in 11 iterations Writing output data file Ta3AlC2.save init_run : 2.60s CPU 2.87s WALL ( 1 calls) electrons : 76.42s CPU 78.37s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.26s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 66.24s CPU 67.74s WALL ( 11 calls) sum_band : 8.52s CPU 8.62s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.64s CPU 1.69s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.14s WALL ( 368 calls) cegterg : 63.81s CPU 64.52s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.83s WALL ( 176 calls) addusdens : 0.91s CPU 0.93s WALL ( 11 calls) Called by *egterg: h_psi : 31.58s CPU 32.05s WALL ( 907 calls) s_psi : 5.12s CPU 5.10s WALL ( 907 calls) g_psi : 0.10s CPU 0.07s WALL ( 715 calls) cdiaghg : 21.52s CPU 21.83s WALL ( 891 calls) cegterg:over : 2.71s CPU 2.71s WALL ( 715 calls) cegterg:upda : 2.26s CPU 2.26s WALL ( 715 calls) cegterg:last : 0.78s CPU 0.81s WALL ( 176 calls) cdiaghg:chol : 1.32s CPU 1.35s WALL ( 891 calls) cdiaghg:inve : 0.92s CPU 0.99s WALL ( 891 calls) cdiaghg:para : 1.76s CPU 1.84s WALL ( 1782 calls) Called by h_psi: h_psi:vloc : 22.84s CPU 23.13s WALL ( 907 calls) h_psi:vnl : 8.62s CPU 8.82s WALL ( 907 calls) add_vuspsi : 4.70s CPU 4.80s WALL ( 907 calls) General routines calbec : 5.32s CPU 5.42s WALL ( 1083 calls) fft : 0.13s CPU 0.13s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 25.04s CPU 25.23s WALL ( 282308 calls) interpolate : 0.07s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 9.21s CPU 9.10s WALL ( 282756 calls) PWSCF : 1m23.01s CPU 1m26.88s WALL This run was terminated on: 16: 7: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=