Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:46:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 12 9 2 1328 899 122 Max 13 10 3 1347 936 157 Sum 913 703 199 96351 65823 10281 bravais-lattice index = 14 lattice parameter (alat) = 7.4417 a.u. unit-cell volume = 1563.3912 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.441741 celldm(2)= 1.000000 celldm(3)= 4.380396 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 4.380396 ) 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 0.228290 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 2.1901981 ) 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 ) ( 2.1901981 ) 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 ) ( 2.1901981 ) 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 ) ( 2.1901981 ) 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 ) ( 2.1901981 ) 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 ) ( 2.1901981 ) 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 ) ( 2.1901981 ) 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 ) ( 2.1901981 ) 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 ) ( 2.1901981 ) 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 ) ( 2.1901981 ) 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 ) ( 2.1901981 ) 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 ) ( 2.1901981 ) 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= 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 0.0760966), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0760966), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0760966), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0760966), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0760966), 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: 96351 G-vectors FFT dimensions: ( 40, 40, 160) Smooth grid: 65823 G-vectors FFT dimensions: ( 36, 36, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 226, 122) NL pseudopotentials 0.50 Mb ( 113, 288) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1341) G-vector shells 0.00 Mb ( 623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 226, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 1.07 Mb ( 288, 2, 122) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 101.99817, renormalised to 102.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 32.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 4.7 total cpu time spent up to now is 13.9 secs total energy = -861.38640952 Ry Harris-Foulkes estimate = -861.44924650 Ry estimated scf accuracy < 0.13301153 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 4.1 total cpu time spent up to now is 19.6 secs total energy = -861.32643078 Ry Harris-Foulkes estimate = -861.48427009 Ry estimated scf accuracy < 0.42179786 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.9 total cpu time spent up to now is 24.9 secs total energy = -861.38969237 Ry Harris-Foulkes estimate = -861.44674329 Ry estimated scf accuracy < 0.20268574 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 2.4 total cpu time spent up to now is 28.9 secs total energy = -861.41200417 Ry Harris-Foulkes estimate = -861.43280202 Ry estimated scf accuracy < 0.07515493 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 3.4 total cpu time spent up to now is 33.5 secs total energy = -861.42170327 Ry Harris-Foulkes estimate = -861.42252357 Ry estimated scf accuracy < 0.00188933 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 4.9 total cpu time spent up to now is 39.4 secs total energy = -861.42215676 Ry Harris-Foulkes estimate = -861.42249070 Ry estimated scf accuracy < 0.00105697 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 2.0 total cpu time spent up to now is 43.1 secs total energy = -861.42230875 Ry Harris-Foulkes estimate = -861.42231257 Ry estimated scf accuracy < 0.00001490 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 2.9 total cpu time spent up to now is 47.8 secs total energy = -861.42231354 Ry Harris-Foulkes estimate = -861.42231349 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 2.2 total cpu time spent up to now is 52.1 secs total energy = -861.42231362 Ry Harris-Foulkes estimate = -861.42231364 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-11, avg # of iterations = 2.0 total cpu time spent up to now is 55.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8147 PWs) bands (ev): -8.0836 -8.0836 -8.0603 -8.0603 -6.6145 -6.6145 -6.4995 -6.4995 -5.2442 -5.2442 -5.1026 -5.1026 0.9942 0.9942 1.5138 1.5138 2.5868 2.5868 2.9598 2.9598 2.9928 2.9928 2.9996 2.9996 2.9998 2.9998 3.1401 3.1401 3.1444 3.1444 3.1824 3.1824 3.2246 3.2246 3.2273 3.2273 3.8455 3.8455 3.8531 3.8531 3.8691 3.8691 3.8793 3.8793 4.9377 4.9377 4.9549 4.9549 5.0456 5.0456 5.1101 5.1101 5.1336 5.1336 5.1427 5.1427 5.1435 5.1435 5.1508 5.1508 5.2155 5.2155 5.2167 5.2167 5.2245 5.2245 5.2356 5.2356 5.2896 5.2896 5.2978 5.2978 5.3100 5.3100 5.4041 5.4041 5.8339 5.8339 6.7547 6.7547 6.9448 6.9448 6.9659 6.9659 6.9849 6.9849 7.0157 7.0157 7.8830 7.8830 7.9504 7.9504 8.0242 8.0242 8.1277 8.1277 8.2051 8.2051 8.3162 8.3162 8.4603 8.4603 8.5546 8.5546 8.6936 8.6936 9.3163 9.3163 9.4054 9.4054 10.0021 10.0021 10.0842 10.0842 10.5907 10.5907 11.3547 11.3547 11.8678 11.8678 12.8129 12.8129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0761 ( 8152 PWs) bands (ev): -8.0780 -8.0780 -8.0663 -8.0663 -6.5873 -6.5873 -6.5300 -6.5300 -5.2071 -5.2071 -5.1365 -5.1365 1.0964 1.0964 1.3455 1.3455 2.7591 2.7591 2.9415 2.9415 2.9997 2.9997 2.9998 2.9998 3.0008 3.0008 3.0878 3.0878 3.1427 3.1427 3.1437 3.1437 3.2252 3.2252 3.2266 3.2266 3.8473 3.8473 3.8512 3.8512 3.8716 3.8716 3.8768 3.8768 4.9422 4.9422 4.9507 4.9507 5.0686 5.0686 5.1145 5.1145 5.1152 5.1152 5.1266 5.1266 5.1511 5.1511 5.1517 5.1517 5.2172 5.2172 5.2216 5.2216 5.2229 5.2229 5.2321 5.2321 5.3006 5.3006 5.3047 5.3047 5.3066 5.3066 5.3547 5.3547 6.0147 6.0147 6.4313 6.4313 6.9547 6.9547 6.9753 6.9753 6.9776 6.9776 7.0024 7.0024 7.9269 7.9269 7.9984 7.9984 8.0374 8.0374 8.1163 8.1163 8.4024 8.4024 8.4483 8.4483 8.5445 8.5445 8.5545 8.5545 8.6517 8.6517 9.1860 9.1860 9.4123 9.4123 9.5180 9.5180 10.4334 10.4334 10.5775 10.5775 11.3734 11.3734 11.5653 11.5653 13.3932 13.3933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8198 PWs) bands (ev): -7.9281 -7.9281 -7.9113 -7.9113 -6.4017 -6.4017 -6.3151 -6.3151 -5.0542 -5.0542 -4.9474 -4.9474 1.1898 1.1898 1.5830 1.5830 2.4476 2.4476 2.5225 2.5225 2.5955 2.5955 2.6170 2.6170 2.7600 2.7600 3.1313 3.1313 3.1485 3.1485 3.1973 3.1973 3.2100 3.2100 3.2728 3.2728 3.5913 3.5913 3.7188 3.7188 3.9779 3.9779 3.9863 3.9863 4.8955 4.8955 4.9185 4.9185 4.9784 4.9784 4.9922 4.9922 5.0376 5.0376 5.1114 5.1114 5.1473 5.1473 5.1782 5.1782 5.2139 5.2139 5.2240 5.2240 5.2564 5.2564 5.2662 5.2662 5.3044 5.3044 5.3751 5.3751 5.4007 5.4007 5.6274 5.6274 5.7237 5.7237 6.0574 6.0574 6.1242 6.1242 6.4047 6.4047 6.5273 6.5273 6.6391 6.6391 6.7073 6.7073 6.7406 6.7406 7.0939 7.0939 7.1408 7.1408 7.1515 7.1515 7.5206 7.5206 7.8209 7.8209 8.1327 8.1327 8.6684 8.6684 9.9117 9.9117 10.7334 10.7334 10.8094 10.8094 11.2203 11.2203 11.6931 11.6931 11.8395 11.8395 12.3075 12.3075 12.6249 12.6249 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0761 ( 8215 PWs) bands (ev): -7.9240 -7.9240 -7.9156 -7.9156 -6.3809 -6.3809 -6.3377 -6.3377 -5.0265 -5.0265 -4.9732 -4.9732 1.2706 1.2706 1.4620 1.4620 2.4459 2.4459 2.4967 2.4967 2.6050 2.6050 2.6706 2.6706 2.8655 2.8655 3.0907 3.0907 3.1496 3.1496 3.1684 3.1684 3.2090 3.2090 3.2117 3.2117 3.6419 3.6419 3.6992 3.6992 3.9800 3.9800 3.9841 3.9841 4.9017 4.9017 4.9139 4.9139 4.9753 4.9753 4.9809 4.9809 5.0624 5.0624 5.0962 5.0962 5.1561 5.1561 5.1711 5.1711 5.2189 5.2189 5.2271 5.2271 5.2501 5.2501 5.2585 5.2585 5.3226 5.3226 5.3518 5.3518 5.4416 5.4416 5.5287 5.5287 5.8543 5.8543 5.9910 5.9910 6.2144 6.2144 6.4544 6.4544 6.4923 6.4923 6.5558 6.5558 6.6093 6.6093 6.6417 6.6417 7.1602 7.1602 7.2181 7.2181 7.2340 7.2340 7.3962 7.3962 7.9350 7.9350 8.0771 8.0771 8.9245 8.9245 9.5181 9.5181 10.7626 10.7626 10.8002 10.8002 11.3648 11.3648 11.5557 11.5557 11.9949 11.9949 12.3255 12.3255 12.5966 12.5966 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 0.3924 0.3924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8256 PWs) bands (ev): -7.6527 -7.6527 -7.6478 -7.6478 -6.0061 -6.0061 -5.9805 -5.9805 -4.7097 -4.7097 -4.6813 -4.6813 1.2583 1.2583 1.4104 1.4104 1.5591 1.5591 1.8666 1.8666 1.9142 1.9142 2.4340 2.4340 2.5988 2.5988 3.1141 3.1141 3.2225 3.2225 3.2305 3.2305 3.2677 3.2677 3.4852 3.4852 3.4912 3.4912 3.5716 3.5716 4.2190 4.2190 4.2287 4.2287 4.7984 4.7984 4.8741 4.8741 4.9056 4.9056 4.9359 4.9359 4.9576 4.9576 5.0257 5.0257 5.0575 5.0575 5.0626 5.0626 5.1035 5.1035 5.1677 5.1677 5.1889 5.1889 5.2397 5.2397 5.2588 5.2588 5.2992 5.2992 5.3307 5.3307 5.3542 5.3542 5.3842 5.3842 5.4186 5.4186 5.6367 5.6367 5.6662 5.6662 5.8255 5.8255 5.9457 5.9457 6.0438 6.0438 6.1150 6.1150 6.1791 6.1791 6.3849 6.3849 6.7518 6.7518 6.9283 6.9283 7.0212 7.0212 7.3772 7.3772 9.2433 9.2433 9.2957 9.2957 10.4662 10.4662 10.6605 10.6605 10.9757 10.9757 11.2410 11.2410 11.5344 11.5344 11.5918 11.5918 12.3030 12.3030 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 0.7232 0.7232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0761 ( 8237 PWs) bands (ev): -7.6515 -7.6515 -7.6490 -7.6490 -5.9998 -5.9998 -5.9870 -5.9870 -4.7025 -4.7025 -4.6883 -4.6883 1.2842 1.2842 1.3618 1.3618 1.6025 1.6025 1.7556 1.7556 2.0636 2.0636 2.3072 2.3072 2.7361 2.7361 2.9683 2.9683 3.2225 3.2225 3.2230 3.2230 3.3918 3.3918 3.4807 3.4807 3.4930 3.4930 3.5305 3.5305 4.2214 4.2214 4.2263 4.2263 4.8190 4.8190 4.8569 4.8569 4.9106 4.9106 4.9229 4.9229 4.9775 4.9775 5.0090 5.0090 5.0587 5.0587 5.0611 5.0611 5.1141 5.1141 5.1407 5.1407 5.2147 5.2147 5.2406 5.2406 5.2612 5.2612 5.2891 5.2891 5.3344 5.3344 5.3630 5.3630 5.3774 5.3774 5.4048 5.4048 5.6504 5.6504 5.6674 5.6674 5.8643 5.8643 5.9386 5.9386 5.9818 5.9818 6.0030 6.0030 6.3564 6.3564 6.5390 6.5390 6.5904 6.5904 6.8067 6.8067 7.1554 7.1554 7.3153 7.3153 9.2329 9.2329 9.3361 9.3361 10.4610 10.4610 10.6404 10.6404 11.0999 11.0999 11.1284 11.1284 11.4138 11.4138 12.0502 12.0502 12.2043 12.2043 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 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8246 PWs) bands (ev): -7.7091 -7.7091 -7.7016 -7.7016 -6.0904 -6.0904 -6.0499 -6.0499 -4.7815 -4.7815 -4.7334 -4.7334 1.3868 1.3868 1.5634 1.5634 1.9803 1.9803 2.1232 2.1232 2.1344 2.1344 2.3397 2.3397 2.5594 2.5594 2.9559 2.9559 3.0820 3.0820 3.1871 3.1871 3.2448 3.2448 3.3664 3.3664 3.4076 3.4076 3.6425 3.6425 4.1122 4.1122 4.1134 4.1134 4.7322 4.7322 4.8818 4.8818 4.9174 4.9174 4.9737 4.9737 5.0269 5.0269 5.0758 5.0758 5.1034 5.1034 5.1275 5.1275 5.1356 5.1356 5.1984 5.1984 5.2434 5.2434 5.2567 5.2567 5.3318 5.3318 5.3637 5.3637 5.3800 5.3800 5.3982 5.3982 5.4945 5.4945 5.5403 5.5403 5.6396 5.6396 5.6930 5.6930 5.8416 5.8416 5.9255 5.9255 5.9445 5.9445 6.2567 6.2567 6.3050 6.3050 6.4241 6.4241 6.6908 6.6908 6.8119 6.8119 6.8513 6.8513 7.0445 7.0445 9.2814 9.2814 9.6178 9.6178 11.1960 11.1960 11.7902 11.7902 11.8739 11.8739 12.2940 12.2940 12.6217 12.6217 12.6775 12.6775 12.7360 12.7360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0761 ( 8251 PWs) bands (ev): -7.7073 -7.7073 -7.7035 -7.7035 -6.0806 -6.0806 -6.0602 -6.0602 -4.7693 -4.7693 -4.7452 -4.7452 1.4297 1.4297 1.5200 1.5200 1.9604 1.9604 2.0087 2.0087 2.2625 2.2625 2.3603 2.3603 2.6343 2.6343 2.8466 2.8466 3.0917 3.0917 3.1408 3.1408 3.2665 3.2665 3.3394 3.3394 3.5043 3.5043 3.6075 3.6075 4.1113 4.1113 4.1125 4.1125 4.7600 4.7600 4.8265 4.8265 4.9347 4.9347 4.9908 4.9908 5.0371 5.0371 5.0688 5.0688 5.1041 5.1041 5.1118 5.1118 5.1456 5.1456 5.1842 5.1842 5.2530 5.2530 5.2609 5.2609 5.3233 5.3233 5.3552 5.3552 5.3886 5.3886 5.4232 5.4232 5.4877 5.4877 5.5068 5.5068 5.6516 5.6516 5.6951 5.6951 5.8267 5.8267 5.8824 5.8824 6.1121 6.1121 6.2185 6.2185 6.2716 6.2716 6.4061 6.4061 6.5794 6.5794 6.7602 6.7602 6.9961 6.9961 7.0651 7.0651 9.3418 9.3418 9.5113 9.5113 11.2479 11.2479 11.5562 11.5562 12.0829 12.0829 12.5041 12.5041 12.5648 12.5648 12.6556 12.6556 12.6864 12.6864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8264 PWs) bands (ev): -7.5640 -7.5640 -7.5626 -7.5626 -5.8763 -5.8763 -5.8689 -5.8689 -4.5971 -4.5971 -4.5951 -4.5951 1.4090 1.4090 1.5805 1.5805 1.6342 1.6342 1.9617 1.9617 2.0096 2.0096 2.3134 2.3134 2.4032 2.4032 2.6403 2.6403 2.9644 2.9644 3.0429 3.0429 3.2525 3.2525 3.4057 3.4057 3.5368 3.5368 3.6886 3.6886 4.0977 4.0977 4.1387 4.1387 4.6410 4.6410 4.6489 4.6489 4.8254 4.8254 4.8492 4.8492 4.8641 4.8641 4.9149 4.9149 4.9739 4.9739 5.0816 5.0816 5.1146 5.1146 5.1417 5.1417 5.1611 5.1611 5.1780 5.1780 5.2246 5.2246 5.2476 5.2476 5.2926 5.2926 5.3220 5.3220 5.3820 5.3820 5.4047 5.4047 5.4490 5.4490 5.4589 5.4589 5.5211 5.5211 5.7285 5.7285 5.8018 5.8018 5.8243 5.8243 5.8784 5.8784 6.0168 6.0168 6.3642 6.3642 6.5865 6.5865 6.6386 6.6386 7.0337 7.0337 9.3905 9.3905 9.7389 9.7389 11.1057 11.1057 11.1425 11.1425 11.4153 11.4153 11.8708 11.8708 12.6052 12.6052 12.6846 12.6846 12.8391 12.8391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0761 ( 8255 PWs) bands (ev): -7.5637 -7.5637 -7.5629 -7.5629 -5.8754 -5.8754 -5.8697 -5.8697 -4.5966 -4.5966 -4.5956 -4.5956 1.4322 1.4322 1.5126 1.5126 1.7040 1.7040 1.8689 1.8689 2.1065 2.1065 2.2856 2.2856 2.4446 2.4446 2.5596 2.5596 2.9851 2.9851 3.0422 3.0422 3.3066 3.3066 3.4453 3.4453 3.5078 3.5078 3.6303 3.6303 4.1084 4.1084 4.1312 4.1312 4.6220 4.6220 4.6939 4.6939 4.7961 4.7961 4.8599 4.8599 4.8665 4.8665 4.9100 4.9100 4.9773 4.9773 5.0853 5.0853 5.1138 5.1138 5.1300 5.1300 5.1688 5.1688 5.1857 5.1857 5.2253 5.2253 5.2349 5.2349 5.3083 5.3083 5.3405 5.3405 5.3774 5.3774 5.3954 5.3954 5.4147 5.4147 5.4626 5.4626 5.5665 5.5665 5.6874 5.6874 5.8132 5.8132 5.8294 5.8294 5.8983 5.8983 6.0042 6.0042 6.3197 6.3197 6.4851 6.4851 6.8125 6.8125 6.9973 6.9973 9.4894 9.4894 9.6745 9.6745 10.8012 10.8012 11.0268 11.0268 11.7898 11.7898 12.1970 12.1970 12.4415 12.4415 12.5165 12.5165 12.9699 12.9699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.3902 ev ! total energy = -861.42231363 Ry Harris-Foulkes estimate = -861.42231363 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -347.27291829 Ry hartree contribution = 281.38209925 Ry xc contribution = -306.75995767 Ry ewald contribution = -488.77121959 Ry smearing contrib. (-TS) = -0.00031732 Ry convergence has been achieved in 10 iterations Writing output data file CuSe.save init_run : 1.69s CPU 1.83s WALL ( 1 calls) electrons : 51.86s CPU 52.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.44s CPU 1.53s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 45.14s CPU 45.72s WALL ( 11 calls) sum_band : 5.85s CPU 5.95s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.81s CPU 0.81s WALL ( 11 calls) mix_rho : 0.03s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 230 calls) cegterg : 44.27s CPU 44.78s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.89s WALL ( 110 calls) addusdens : 0.23s CPU 0.24s WALL ( 11 calls) Called by *egterg: h_psi : 24.52s CPU 24.99s WALL ( 478 calls) s_psi : 2.90s CPU 2.87s WALL ( 478 calls) g_psi : 0.02s CPU 0.03s WALL ( 358 calls) cdiaghg : 13.43s CPU 13.40s WALL ( 458 calls) cegterg:over : 2.01s CPU 1.98s WALL ( 358 calls) cegterg:upda : 1.15s CPU 1.20s WALL ( 358 calls) cegterg:last : 0.48s CPU 0.49s WALL ( 110 calls) cdiaghg:chol : 0.54s CPU 0.59s WALL ( 458 calls) cdiaghg:inve : 0.49s CPU 0.44s WALL ( 458 calls) cdiaghg:para : 0.91s CPU 0.96s WALL ( 916 calls) Called by h_psi: h_psi:vloc : 19.87s CPU 20.38s WALL ( 478 calls) h_psi:vnl : 4.62s CPU 4.57s WALL ( 478 calls) add_vuspsi : 2.27s CPU 2.32s WALL ( 478 calls) General routines calbec : 3.16s CPU 3.07s WALL ( 588 calls) fft : 0.13s CPU 0.12s WALL ( 335 calls) ffts : 0.01s CPU 0.02s WALL ( 88 calls) fftw : 22.68s CPU 23.24s WALL ( 173960 calls) interpolate : 0.05s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 15.58s CPU 16.00s WALL ( 174383 calls) PWSCF : 57.37s CPU 59.36s WALL This run was terminated on: 16:47:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=