Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 29 8 2143 2143 302 Max 30 30 9 2155 2155 314 Sum 2095 2095 583 154857 154857 22215 bravais-lattice index = 14 lattice parameter (alat) = 9.7529 a.u. unit-cell volume = 1603.3638 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.752876 celldm(2)= 1.000000 celldm(3)= 1.995737 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 1.995737 ) 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 0.501068 ) 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Co 17.00 58.93320 Co( 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 ) ( -0.9978686 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9978686 ) 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 ) ( -0.9978686 ) 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 ) ( -0.9978686 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9978686 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9978686 ) 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 ) ( 0.9978686 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9978686 ) 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 ) ( 0.9978686 ) 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 ) ( 0.9978686 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9978686 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9978686 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1670227), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1670227), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1670227), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1670227), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1670227), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 154857 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.73 Mb ( 550, 206) NL pseudopotentials 1.71 Mb ( 275, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2155) G-vector shells 0.01 Mb ( 1049) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.92 Mb ( 550, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 2.56 Mb ( 408, 2, 206) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 171.99222, renormalised to 172.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 58.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 = 8.80E-04, avg # of iterations = 1.4 total cpu time spent up to now is 31.4 secs total energy = -2247.93474322 Ry Harris-Foulkes estimate = -2249.03302008 Ry estimated scf accuracy < 1.52624667 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-04, avg # of iterations = 4.5 total cpu time spent up to now is 49.4 secs total energy = -2247.19839471 Ry Harris-Foulkes estimate = -2248.86381175 Ry estimated scf accuracy < 4.46311853 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-04, avg # of iterations = 5.0 total cpu time spent up to now is 67.9 secs total energy = -2246.18759333 Ry Harris-Foulkes estimate = -2250.31281901 Ry estimated scf accuracy < 48.78910289 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-04, avg # of iterations = 4.0 total cpu time spent up to now is 83.4 secs total energy = -2248.09176279 Ry Harris-Foulkes estimate = -2249.09121510 Ry estimated scf accuracy < 6.97584798 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-04, avg # of iterations = 3.5 total cpu time spent up to now is 97.0 secs total energy = -2248.44719047 Ry Harris-Foulkes estimate = -2248.47438993 Ry estimated scf accuracy < 0.14336371 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-05, avg # of iterations = 1.9 total cpu time spent up to now is 107.6 secs total energy = -2248.45186861 Ry Harris-Foulkes estimate = -2248.45628961 Ry estimated scf accuracy < 0.02062538 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 5.5 total cpu time spent up to now is 125.1 secs total energy = -2248.45566912 Ry Harris-Foulkes estimate = -2248.45620412 Ry estimated scf accuracy < 0.00499748 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-06, avg # of iterations = 1.5 total cpu time spent up to now is 135.3 secs total energy = -2248.45576387 Ry Harris-Foulkes estimate = -2248.45589533 Ry estimated scf accuracy < 0.00056293 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 3.1 total cpu time spent up to now is 148.9 secs total energy = -2248.45585216 Ry Harris-Foulkes estimate = -2248.45586405 Ry estimated scf accuracy < 0.00012565 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-08, avg # of iterations = 1.3 total cpu time spent up to now is 159.0 secs total energy = -2248.45585847 Ry Harris-Foulkes estimate = -2248.45585885 Ry estimated scf accuracy < 0.00000141 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-10, avg # of iterations = 4.3 total cpu time spent up to now is 175.5 secs total energy = -2248.45585938 Ry Harris-Foulkes estimate = -2248.45585973 Ry estimated scf accuracy < 0.00000324 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-10, avg # of iterations = 1.6 total cpu time spent up to now is 185.8 secs total energy = -2248.45585952 Ry Harris-Foulkes estimate = -2248.45585952 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-11, avg # of iterations = 4.0 total cpu time spent up to now is 201.2 secs total energy = -2248.45585953 Ry Harris-Foulkes estimate = -2248.45585954 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-11, avg # of iterations = 1.0 total cpu time spent up to now is 211.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19303 PWs) bands (ev): -77.1383 -77.1383 -77.1375 -77.1375 -77.1368 -77.1368 -77.1361 -77.1361 -53.9467 -53.9467 -53.9461 -53.9461 -53.5513 -53.5513 -53.5507 -53.5507 -53.4854 -53.4854 -53.4854 -53.4854 -53.4854 -53.4854 -53.4854 -53.4854 -42.8036 -42.8036 -42.8034 -42.8034 -42.7945 -42.7945 -42.7943 -42.7943 -41.1048 -41.1048 -41.1047 -41.1047 -41.1001 -41.1001 -41.1000 -41.1000 -41.0199 -41.0199 -41.0197 -41.0197 -41.0016 -41.0016 -41.0014 -41.0014 -26.7689 -26.7689 -26.7645 -26.7645 -26.4257 -26.4257 -26.4251 -26.4251 -26.4249 -26.4249 -26.4247 -26.4247 -26.2372 -26.2372 -26.2324 -26.2324 -18.0580 -18.0580 -18.0438 -18.0438 -18.0375 -18.0375 -18.0002 -18.0002 -17.8260 -17.8260 -17.8233 -17.8233 -17.8161 -17.8161 -17.7667 -17.7667 -17.6851 -17.6851 -17.6850 -17.6850 -17.6832 -17.6832 -17.6451 -17.6451 -17.5705 -17.5705 -17.4993 -17.4993 -17.1673 -17.1673 -17.1663 -17.1663 7.0167 7.0167 8.2332 8.2332 9.2495 9.2495 10.4239 10.4239 12.0169 12.0169 12.1813 12.1813 12.2255 12.2255 12.2755 12.2755 12.3022 12.3022 12.3093 12.3093 12.3579 12.3579 12.4342 12.4342 12.4519 12.4519 12.4847 12.4847 12.5119 12.5119 12.5314 12.5314 12.5795 12.5795 12.7076 12.7076 12.7513 12.7513 12.7885 12.7885 12.9831 12.9831 13.1288 13.1288 13.1572 13.1572 13.2135 13.2135 13.2679 13.2679 13.3553 13.3553 13.4210 13.4210 13.5394 13.5394 13.5971 13.5971 13.6137 13.6137 13.6741 13.6741 13.7122 13.7122 13.7593 13.7593 13.8282 13.8282 13.8738 13.8738 14.0708 14.0708 14.1134 14.1134 14.1766 14.1766 14.2707 14.2707 14.4018 14.4018 14.4079 14.4079 14.4120 14.4120 14.8065 14.8065 14.8068 14.8068 14.8380 14.8380 14.8987 14.8987 14.9256 14.9256 14.9284 14.9284 15.2192 15.2192 15.3832 15.3832 15.9574 15.9574 16.0597 16.0597 16.0857 16.0857 16.1692 16.1692 16.7942 16.7942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9474 0.9474 0.1471 0.1471 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1670 ( 19346 PWs) bands (ev): -77.1383 -77.1383 -77.1382 -77.1382 -77.1368 -77.1368 -77.1365 -77.1365 -53.9465 -53.9465 -53.9463 -53.9463 -53.5512 -53.5512 -53.5509 -53.5509 -53.4854 -53.4854 -53.4854 -53.4854 -53.4854 -53.4854 -53.4854 -53.4854 -42.8036 -42.8036 -42.8035 -42.8035 -42.7945 -42.7945 -42.7945 -42.7945 -41.1048 -41.1048 -41.1047 -41.1047 -41.1002 -41.1002 -41.1002 -41.1002 -41.0199 -41.0199 -41.0199 -41.0199 -41.0016 -41.0016 -41.0015 -41.0015 -26.7678 -26.7678 -26.7656 -26.7656 -26.4256 -26.4256 -26.4253 -26.4253 -26.4249 -26.4249 -26.4247 -26.4247 -26.2360 -26.2360 -26.2336 -26.2336 -18.0543 -18.0543 -18.0472 -18.0472 -18.0289 -18.0289 -18.0103 -18.0103 -17.8238 -17.8238 -17.8232 -17.8232 -17.8080 -17.8080 -17.7834 -17.7834 -17.6846 -17.6846 -17.6837 -17.6837 -17.6742 -17.6742 -17.6543 -17.6543 -17.5493 -17.5493 -17.5144 -17.5144 -17.1671 -17.1671 -17.1666 -17.1666 7.2133 7.2133 7.7486 7.7486 9.7563 9.7563 10.2693 10.2693 12.0816 12.0816 12.2070 12.2070 12.2096 12.2096 12.2350 12.2350 12.2669 12.2669 12.2815 12.2815 12.3975 12.3975 12.4350 12.4350 12.4546 12.4546 12.4984 12.4984 12.5273 12.5273 12.5309 12.5309 12.6241 12.6241 12.6926 12.6926 12.7613 12.7613 12.7803 12.7803 13.0546 13.0546 13.1631 13.1631 13.1714 13.1714 13.2018 13.2018 13.2148 13.2148 13.3103 13.3103 13.4814 13.4814 13.5489 13.5489 13.6105 13.6105 13.6277 13.6277 13.6331 13.6331 13.6992 13.6992 13.7022 13.7022 13.7896 13.7896 13.8117 13.8117 13.8991 13.8991 14.1177 14.1177 14.1631 14.1631 14.2306 14.2306 14.2954 14.2954 14.4200 14.4200 14.4893 14.4893 14.5927 14.5927 14.6914 14.6914 14.8536 14.8536 14.9122 14.9122 14.9146 14.9146 14.9874 14.9874 15.3912 15.3912 15.4137 15.4137 16.0398 16.0398 16.1371 16.1371 16.1612 16.1612 16.2131 16.2131 16.9760 16.9760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9290 0.9290 0.3178 0.3178 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 19370 PWs) bands (ev): -77.1383 -77.1383 -77.1379 -77.1379 -77.1372 -77.1372 -77.1367 -77.1367 -53.9467 -53.9467 -53.9461 -53.9461 -53.5440 -53.5440 -53.5434 -53.5434 -53.4900 -53.4900 -53.4900 -53.4900 -53.4882 -53.4882 -53.4882 -53.4882 -42.8029 -42.8029 -42.8027 -42.8027 -42.7953 -42.7953 -42.7952 -42.7952 -41.1045 -41.1045 -41.1045 -41.1045 -41.1006 -41.1006 -41.1006 -41.1006 -41.0183 -41.0183 -41.0182 -41.0182 -41.0031 -41.0031 -41.0030 -41.0030 -26.7692 -26.7692 -26.7645 -26.7645 -26.4180 -26.4180 -26.4175 -26.4175 -26.4125 -26.4125 -26.4117 -26.4117 -26.2580 -26.2580 -26.2535 -26.2535 -18.0584 -18.0584 -18.0433 -18.0433 -18.0378 -18.0378 -18.0007 -18.0007 -17.8634 -17.8634 -17.8377 -17.8377 -17.8279 -17.8279 -17.7957 -17.7957 -17.6231 -17.6231 -17.6123 -17.6123 -17.6055 -17.6055 -17.5927 -17.5927 -17.5798 -17.5798 -17.5175 -17.5175 -17.2404 -17.2404 -17.2403 -17.2403 7.4344 7.4344 8.6805 8.6805 9.5321 9.5321 10.8018 10.8018 11.4369 11.4369 11.4757 11.4757 11.6137 11.6137 11.6696 11.6696 11.8929 11.8929 12.0359 12.0359 12.1021 12.1021 12.2328 12.2328 12.4391 12.4391 12.4756 12.4756 12.5466 12.5466 12.5631 12.5631 12.7117 12.7117 12.8482 12.8482 12.9519 12.9519 12.9601 12.9601 13.0346 13.0346 13.0642 13.0642 13.1282 13.1282 13.1484 13.1484 13.2585 13.2585 13.3349 13.3349 13.3809 13.3809 13.3906 13.3906 13.4649 13.4649 13.5048 13.5048 13.6390 13.6390 13.7033 13.7033 13.7773 13.7773 13.8151 13.8151 13.8903 13.8903 13.9862 13.9862 14.1437 14.1437 14.2149 14.2149 14.2804 14.2804 14.3776 14.3776 14.4855 14.4855 14.5641 14.5641 14.6603 14.6603 14.6981 14.6981 14.9702 14.9702 15.0767 15.0767 15.3741 15.3741 15.4545 15.4545 15.5043 15.5043 15.6198 15.6198 15.7852 15.7852 15.8922 15.8922 16.1617 16.1617 16.3941 16.3941 16.7596 16.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6597 0.6597 0.0103 0.0103 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1670 ( 19372 PWs) bands (ev): -77.1384 -77.1384 -77.1384 -77.1384 -77.1369 -77.1369 -77.1365 -77.1365 -53.9465 -53.9465 -53.9463 -53.9463 -53.5438 -53.5438 -53.5436 -53.5436 -53.4900 -53.4900 -53.4900 -53.4900 -53.4882 -53.4882 -53.4882 -53.4882 -42.8028 -42.8028 -42.8027 -42.8027 -42.7953 -42.7953 -42.7953 -42.7953 -41.1045 -41.1045 -41.1044 -41.1044 -41.1007 -41.1007 -41.1007 -41.1007 -41.0182 -41.0182 -41.0182 -41.0182 -41.0031 -41.0031 -41.0030 -41.0030 -26.7680 -26.7680 -26.7657 -26.7657 -26.4180 -26.4180 -26.4175 -26.4175 -26.4124 -26.4124 -26.4118 -26.4118 -26.2569 -26.2569 -26.2547 -26.2547 -18.0547 -18.0547 -18.0457 -18.0457 -18.0301 -18.0301 -18.0108 -18.0108 -17.8613 -17.8613 -17.8370 -17.8370 -17.8273 -17.8273 -17.8026 -17.8026 -17.6212 -17.6212 -17.6120 -17.6120 -17.6042 -17.6042 -17.5932 -17.5932 -17.5640 -17.5640 -17.5318 -17.5318 -17.2404 -17.2404 -17.2403 -17.2403 7.6281 7.6281 8.1633 8.1633 10.0943 10.0943 10.6427 10.6427 11.5144 11.5144 11.5345 11.5345 11.6395 11.6395 11.6747 11.6747 11.8602 11.8602 11.9557 11.9557 11.9638 11.9638 12.0790 12.0790 12.3386 12.3386 12.5404 12.5404 12.5767 12.5767 12.6235 12.6235 12.8167 12.8167 12.8682 12.8682 12.9383 12.9383 12.9706 12.9706 13.0317 13.0317 13.1401 13.1401 13.2052 13.2052 13.2251 13.2251 13.3017 13.3017 13.3443 13.3443 13.3659 13.3659 13.4387 13.4387 13.5087 13.5087 13.5383 13.5383 13.5536 13.5536 13.5870 13.5870 13.7309 13.7309 13.7430 13.7430 13.8210 13.8210 13.8685 13.8685 14.0975 14.0975 14.2197 14.2197 14.3466 14.3466 14.3888 14.3888 14.4404 14.4404 14.4530 14.4530 14.6402 14.6402 14.8444 14.8444 14.9023 14.9023 15.1086 15.1086 15.2766 15.2766 15.3220 15.3220 15.6293 15.6293 15.6472 15.6472 15.9822 15.9822 16.0834 16.0834 16.1825 16.1825 16.3443 16.3443 16.7967 16.7967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9830 0.9830 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 19386 PWs) bands (ev): -77.1381 -77.1381 -77.1381 -77.1381 -77.1373 -77.1373 -77.1369 -77.1369 -53.9466 -53.9466 -53.9461 -53.9461 -53.5255 -53.5255 -53.5252 -53.5252 -53.5046 -53.5046 -53.5045 -53.5045 -53.4921 -53.4921 -53.4921 -53.4921 -42.8010 -42.8010 -42.8009 -42.8009 -42.7971 -42.7971 -42.7971 -42.7971 -41.1037 -41.1037 -41.1036 -41.1036 -41.1017 -41.1017 -41.1017 -41.1017 -41.0146 -41.0146 -41.0145 -41.0145 -41.0065 -41.0065 -41.0065 -41.0065 -26.7697 -26.7697 -26.7646 -26.7646 -26.4079 -26.4079 -26.4076 -26.4076 -26.3707 -26.3707 -26.3689 -26.3689 -26.3107 -26.3107 -26.3072 -26.3072 -18.0627 -18.0627 -18.0491 -18.0491 -18.0278 -18.0278 -18.0014 -18.0014 -17.9089 -17.9089 -17.8660 -17.8660 -17.7559 -17.7559 -17.7414 -17.7414 -17.6431 -17.6431 -17.6077 -17.6077 -17.5184 -17.5184 -17.5180 -17.5180 -17.5075 -17.5075 -17.4888 -17.4888 -17.3927 -17.3927 -17.3909 -17.3909 8.5566 8.5566 9.7989 9.7989 10.1827 10.1827 10.2156 10.2156 10.6391 10.6391 10.9674 10.9674 11.0401 11.0401 11.1040 11.1040 11.1516 11.1516 11.7415 11.7415 11.7784 11.7784 12.2025 12.2025 12.3339 12.3339 12.3636 12.3636 12.4095 12.4095 12.4949 12.4949 12.6810 12.6810 12.7400 12.7400 12.8384 12.8384 12.8980 12.8980 12.9248 12.9248 12.9945 12.9945 13.0017 13.0017 13.1111 13.1111 13.1757 13.1757 13.2324 13.2324 13.2510 13.2510 13.4143 13.4143 13.5256 13.5256 13.5739 13.5739 13.6389 13.6389 13.7615 13.7615 13.7711 13.7711 13.8289 13.8289 13.9329 13.9329 14.0069 14.0069 14.0431 14.0431 14.0645 14.0645 14.2267 14.2267 14.2647 14.2647 14.3752 14.3752 14.6931 14.6931 14.7252 14.7252 14.9416 14.9416 15.2418 15.2418 15.3389 15.3389 15.4719 15.4719 15.5092 15.5092 16.0763 16.0763 16.1873 16.1873 16.2540 16.2540 16.4510 16.4510 16.5783 16.5783 16.8490 16.8490 16.9103 16.9103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9985 0.9985 0.0043 0.0043 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1670 ( 19393 PWs) bands (ev): -77.1381 -77.1381 -77.1380 -77.1380 -77.1374 -77.1374 -77.1371 -77.1371 -53.9465 -53.9465 -53.9463 -53.9463 -53.5254 -53.5254 -53.5253 -53.5253 -53.5046 -53.5046 -53.5045 -53.5045 -53.4921 -53.4921 -53.4921 -53.4921 -42.8011 -42.8011 -42.8010 -42.8010 -42.7971 -42.7971 -42.7970 -42.7970 -41.1037 -41.1037 -41.1037 -41.1037 -41.1017 -41.1017 -41.1016 -41.1016 -41.0146 -41.0146 -41.0146 -41.0146 -41.0065 -41.0065 -41.0065 -41.0065 -26.7684 -26.7684 -26.7659 -26.7659 -26.4079 -26.4079 -26.4076 -26.4076 -26.3703 -26.3703 -26.3694 -26.3694 -26.3098 -26.3098 -26.3081 -26.3081 -18.0563 -18.0563 -18.0454 -18.0454 -18.0296 -18.0296 -18.0133 -18.0133 -17.8997 -17.8997 -17.8763 -17.8763 -17.7544 -17.7544 -17.7399 -17.7399 -17.6333 -17.6333 -17.6149 -17.6149 -17.5196 -17.5196 -17.5176 -17.5176 -17.5030 -17.5030 -17.4935 -17.4935 -17.3924 -17.3924 -17.3914 -17.3914 8.7325 8.7325 9.2297 9.2297 10.2787 10.2787 10.5249 10.5249 10.7306 10.7306 10.9334 10.9334 10.9914 10.9914 11.1611 11.1611 11.5276 11.5276 11.5856 11.5856 11.6147 11.6147 12.0347 12.0347 12.0539 12.0539 12.2331 12.2331 12.5177 12.5177 12.6388 12.6388 12.6575 12.6575 12.7276 12.7276 12.7708 12.7708 12.9187 12.9187 13.0125 13.0125 13.0302 13.0302 13.1064 13.1064 13.1578 13.1578 13.2420 13.2420 13.2941 13.2941 13.3855 13.3855 13.5204 13.5204 13.5545 13.5545 13.5765 13.5765 13.6980 13.6980 13.7367 13.7367 13.7742 13.7742 13.8486 13.8486 13.8879 13.8879 13.9266 13.9266 14.0429 14.0429 14.0538 14.0538 14.0859 14.0859 14.1105 14.1105 14.4056 14.4056 14.5535 14.5535 14.8863 14.8863 15.1814 15.1814 15.1965 15.1965 15.2492 15.2492 15.3147 15.3147 15.7104 15.7104 15.9069 15.9069 15.9576 15.9576 16.1806 16.1806 16.2170 16.2170 16.7487 16.7487 16.8364 16.8364 16.9515 16.9515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9993 0.9993 0.9927 0.9927 0.9572 0.9572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 19384 PWs) bands (ev): -77.1383 -77.1383 -77.1381 -77.1381 -77.1373 -77.1373 -77.1367 -77.1367 -53.9466 -53.9466 -53.9461 -53.9461 -53.5312 -53.5312 -53.5308 -53.5308 -53.4956 -53.4956 -53.4955 -53.4955 -53.4955 -53.4955 -53.4954 -53.4954 -42.8015 -42.8015 -42.8013 -42.8013 -42.7966 -42.7966 -42.7966 -42.7966 -41.1039 -41.1039 -41.1038 -41.1038 -41.1014 -41.1014 -41.1014 -41.1014 -41.0155 -41.0155 -41.0154 -41.0154 -41.0057 -41.0057 -41.0057 -41.0057 -26.7696 -26.7696 -26.7646 -26.7646 -26.3978 -26.3978 -26.3972 -26.3972 -26.3969 -26.3969 -26.3952 -26.3952 -26.2946 -26.2946 -26.2909 -26.2909 -18.0626 -18.0626 -18.0431 -18.0431 -18.0319 -18.0319 -18.0014 -18.0014 -17.8509 -17.8509 -17.8403 -17.8403 -17.8248 -17.8248 -17.8084 -17.8084 -17.6255 -17.6255 -17.5893 -17.5893 -17.5413 -17.5413 -17.5315 -17.5315 -17.5231 -17.5231 -17.5110 -17.5110 -17.3490 -17.3490 -17.3453 -17.3453 8.1976 8.1976 9.4403 9.4403 10.0151 10.0151 10.7524 10.7524 10.8276 10.8276 11.1167 11.1167 11.1549 11.1549 11.2437 11.2437 11.2663 11.2663 11.4607 11.4607 12.0450 12.0450 12.1182 12.1182 12.1782 12.1782 12.2652 12.2652 12.3614 12.3614 12.4416 12.4416 12.6512 12.6512 12.6750 12.6750 12.8187 12.8187 12.8841 12.8841 12.9766 12.9766 13.1526 13.1526 13.1756 13.1756 13.2211 13.2211 13.2439 13.2439 13.3103 13.3103 13.3415 13.3415 13.4720 13.4720 13.5229 13.5229 13.6178 13.6178 13.6871 13.6871 13.7885 13.7885 13.8391 13.8391 13.8505 13.8505 13.9338 13.9338 13.9699 13.9699 14.0003 14.0003 14.1618 14.1618 14.3560 14.3560 14.4167 14.4167 14.5236 14.5236 14.5977 14.5977 14.6612 14.6612 14.8320 14.8320 14.8689 14.8689 15.3449 15.3449 15.4781 15.4781 15.6584 15.6584 16.0293 16.0293 16.1802 16.1802 16.2399 16.2399 16.2673 16.2673 16.3606 16.3606 16.5390 16.5390 16.7579 16.7579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3387 0.3387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1670 ( 19378 PWs) bands (ev): -77.1381 -77.1381 -77.1380 -77.1380 -77.1371 -77.1371 -77.1370 -77.1370 -53.9465 -53.9465 -53.9463 -53.9463 -53.5311 -53.5311 -53.5309 -53.5309 -53.4956 -53.4956 -53.4955 -53.4955 -53.4955 -53.4955 -53.4955 -53.4955 -42.8015 -42.8015 -42.8014 -42.8014 -42.7966 -42.7966 -42.7966 -42.7966 -41.1039 -41.1039 -41.1039 -41.1039 -41.1014 -41.1014 -41.1014 -41.1014 -41.0155 -41.0155 -41.0154 -41.0154 -41.0057 -41.0057 -41.0056 -41.0056 -26.7684 -26.7684 -26.7658 -26.7658 -26.3976 -26.3976 -26.3973 -26.3973 -26.3966 -26.3966 -26.3957 -26.3957 -26.2937 -26.2937 -26.2918 -26.2918 -18.0558 -18.0558 -18.0421 -18.0421 -18.0313 -18.0313 -18.0121 -18.0121 -17.8472 -17.8472 -17.8403 -17.8403 -17.8237 -17.8237 -17.8144 -17.8144 -17.6129 -17.6129 -17.5949 -17.5949 -17.5389 -17.5389 -17.5332 -17.5332 -17.5227 -17.5227 -17.5158 -17.5158 -17.3481 -17.3481 -17.3462 -17.3462 8.3793 8.3793 8.8901 8.8901 10.6260 10.6260 10.8117 10.8117 10.8888 10.8888 10.9675 10.9675 11.0482 11.0482 11.2490 11.2490 11.4169 11.4169 11.4819 11.4819 11.7931 11.7931 11.8056 11.8056 12.2202 12.2202 12.2345 12.2345 12.3846 12.3846 12.4019 12.4019 12.7164 12.7164 12.7415 12.7415 12.9084 12.9084 12.9318 12.9318 13.1046 13.1046 13.2111 13.2111 13.2495 13.2495 13.2702 13.2702 13.2836 13.2836 13.3638 13.3638 13.4044 13.4044 13.4494 13.4494 13.5024 13.5024 13.5932 13.5932 13.6326 13.6326 13.6787 13.6787 13.7054 13.7054 13.8726 13.8726 13.9380 13.9380 13.9548 13.9548 14.0673 14.0673 14.1066 14.1066 14.1577 14.1577 14.3552 14.3552 14.5389 14.5389 14.5957 14.5957 14.6479 14.6479 14.7697 14.7697 15.1049 15.1049 15.4411 15.4411 15.5366 15.5366 15.7016 15.7016 15.8492 15.8492 16.0639 16.0639 16.2145 16.2145 16.2892 16.2892 16.4629 16.4629 16.5473 16.5473 16.6616 16.6616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9675 0.9675 0.4097 0.4097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 19388 PWs) bands (ev): -77.1381 -77.1381 -77.1376 -77.1376 -77.1374 -77.1374 -77.1373 -77.1373 -53.9466 -53.9466 -53.9461 -53.9461 -53.5121 -53.5121 -53.5119 -53.5119 -53.5119 -53.5119 -53.5117 -53.5117 -53.4984 -53.4984 -53.4983 -53.4983 -42.8000 -42.8000 -42.7999 -42.7999 -42.7982 -42.7982 -42.7981 -42.7981 -41.1033 -41.1033 -41.1032 -41.1032 -41.1023 -41.1023 -41.1022 -41.1022 -41.0123 -41.0123 -41.0123 -41.0123 -41.0086 -41.0086 -41.0085 -41.0085 -26.7699 -26.7699 -26.7646 -26.7646 -26.3899 -26.3899 -26.3889 -26.3889 -26.3505 -26.3505 -26.3500 -26.3500 -26.3494 -26.3494 -26.3449 -26.3449 -18.0660 -18.0660 -18.0439 -18.0439 -18.0257 -18.0257 -18.0017 -18.0017 -17.8604 -17.8604 -17.8329 -17.8329 -17.7436 -17.7436 -17.7353 -17.7353 -17.7187 -17.7187 -17.6926 -17.6926 -17.4866 -17.4866 -17.4751 -17.4751 -17.4614 -17.4614 -17.4574 -17.4574 -17.4429 -17.4429 -17.4365 -17.4365 9.3004 9.3004 9.6829 9.6829 10.3353 10.3353 10.3590 10.3590 10.5208 10.5208 10.5584 10.5584 10.7924 10.7924 10.8871 10.8871 10.9294 10.9294 11.7746 11.7746 11.9397 11.9397 12.0442 12.0442 12.2037 12.2037 12.2967 12.2967 12.3482 12.3482 12.4144 12.4144 12.5371 12.5371 12.5798 12.5798 12.5911 12.5911 12.7846 12.7846 12.8058 12.8058 13.0709 13.0709 13.1109 13.1109 13.1625 13.1625 13.2768 13.2768 13.3461 13.3461 13.4318 13.4318 13.5256 13.5256 13.5692 13.5692 13.6586 13.6586 13.7105 13.7105 13.7866 13.7866 13.8237 13.8237 13.8581 13.8581 13.8969 13.8969 14.0330 14.0330 14.1029 14.1029 14.1158 14.1158 14.3503 14.3503 14.3964 14.3964 14.4567 14.4567 14.5811 14.5811 14.7330 14.7330 14.8296 14.8296 15.0893 15.0893 15.1177 15.1177 15.7251 15.7251 15.8010 15.8010 16.0296 16.0296 16.1512 16.1512 16.3126 16.3126 16.6301 16.6301 16.7367 16.7367 16.8985 16.8985 17.0855 17.0855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9749 0.9749 0.9377 0.9377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1670 ( 19360 PWs) bands (ev): -77.1378 -77.1378 -77.1377 -77.1377 -77.1371 -77.1371 -77.1371 -77.1371 -53.9465 -53.9465 -53.9463 -53.9463 -53.5120 -53.5120 -53.5119 -53.5119 -53.5119 -53.5119 -53.5118 -53.5118 -53.4983 -53.4983 -53.4983 -53.4983 -42.7999 -42.7999 -42.7998 -42.7998 -42.7981 -42.7981 -42.7981 -42.7981 -41.1032 -41.1032 -41.1032 -41.1032 -41.1022 -41.1022 -41.1022 -41.1022 -41.0123 -41.0123 -41.0123 -41.0123 -41.0086 -41.0086 -41.0086 -41.0086 -26.7686 -26.7686 -26.7659 -26.7659 -26.3896 -26.3896 -26.3891 -26.3891 -26.3504 -26.3504 -26.3501 -26.3501 -26.3483 -26.3483 -26.3461 -26.3461 -18.0570 -18.0570 -18.0401 -18.0401 -18.0307 -18.0307 -18.0131 -18.0131 -17.8537 -17.8537 -17.8405 -17.8405 -17.7387 -17.7387 -17.7320 -17.7320 -17.7149 -17.7149 -17.6997 -17.6997 -17.4832 -17.4832 -17.4771 -17.4771 -17.4602 -17.4602 -17.4578 -17.4578 -17.4425 -17.4425 -17.4393 -17.4393 9.4534 9.4534 9.7882 9.7882 9.8837 9.8837 10.0866 10.0866 10.4291 10.4291 10.6011 10.6011 11.1468 11.1468 11.2326 11.2326 11.2717 11.2717 11.5489 11.5489 11.7663 11.7663 11.7936 11.7936 12.0891 12.0891 12.2318 12.2318 12.3145 12.3145 12.3472 12.3472 12.4463 12.4463 12.4689 12.4689 12.9416 12.9416 13.0234 13.0234 13.0589 13.0589 13.0987 13.0987 13.1545 13.1545 13.2021 13.2021 13.2692 13.2692 13.3589 13.3589 13.4615 13.4615 13.4870 13.4870 13.5805 13.5805 13.6535 13.6535 13.6751 13.6751 13.7612 13.7612 13.8230 13.8230 13.8400 13.8400 13.8825 13.8825 13.9611 13.9611 14.1062 14.1062 14.1109 14.1109 14.2784 14.2784 14.3360 14.3360 14.4012 14.4012 14.4754 14.4754 14.7396 14.7396 14.9257 14.9257 15.1648 15.1648 15.2947 15.2947 15.6354 15.6354 15.7112 15.7112 16.0651 16.0651 16.1040 16.1040 16.2688 16.2688 16.3018 16.3018 16.7113 16.7113 16.9937 16.9937 17.0634 17.0634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9683 0.9683 0.9559 0.9559 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.1527 ev ! total energy = -2248.45585953 Ry Harris-Foulkes estimate = -2248.45585953 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -942.99021178 Ry hartree contribution = 536.69356436 Ry xc contribution = -440.12943572 Ry ewald contribution = -1402.02894880 Ry smearing contrib. (-TS) = -0.00082759 Ry convergence has been achieved in 14 iterations Writing output data file Ta2Co.save init_run : 4.50s CPU 4.59s WALL ( 1 calls) electrons : 203.22s CPU 204.76s WALL ( 1 calls) Called by init_run: wfcinit : 4.22s CPU 4.24s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 178.37s CPU 179.61s WALL ( 15 calls) sum_band : 22.83s CPU 23.07s WALL ( 15 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.09s CPU 0.09s WALL ( 15 calls) newd : 1.92s CPU 1.96s WALL ( 15 calls) mix_rho : 0.08s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.31s WALL ( 310 calls) cegterg : 173.00s CPU 174.13s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.64s WALL ( 150 calls) addusdens : 0.48s CPU 0.48s WALL ( 15 calls) Called by *egterg: h_psi : 104.47s CPU 105.59s WALL ( 620 calls) s_psi : 9.99s CPU 9.96s WALL ( 620 calls) g_psi : 0.19s CPU 0.16s WALL ( 460 calls) cdiaghg : 38.54s CPU 38.61s WALL ( 600 calls) cegterg:over : 8.89s CPU 8.90s WALL ( 460 calls) cegterg:upda : 6.27s CPU 6.28s WALL ( 460 calls) cegterg:last : 2.80s CPU 2.79s WALL ( 150 calls) cdiaghg:chol : 1.91s CPU 1.96s WALL ( 600 calls) cdiaghg:inve : 1.57s CPU 1.58s WALL ( 600 calls) cdiaghg:para : 3.18s CPU 3.16s WALL ( 1200 calls) Called by h_psi: h_psi:vloc : 84.42s CPU 85.42s WALL ( 620 calls) h_psi:vnl : 19.76s CPU 19.83s WALL ( 620 calls) add_vuspsi : 10.50s CPU 10.45s WALL ( 620 calls) General routines calbec : 12.94s CPU 13.04s WALL ( 770 calls) fft : 0.14s CPU 0.15s WALL ( 287 calls) fftw : 96.87s CPU 98.07s WALL ( 374596 calls) Parallel routines fft_scatter : 53.32s CPU 53.98s WALL ( 374883 calls) PWSCF : 3m35.81s CPU 3m39.63s WALL This run was terminated on: 12:11:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=