Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:44:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 22 6 1952 1166 186 Max 31 23 7 1971 1194 197 Sum 1101 793 241 70563 42513 6867 bravais-lattice index = 14 lattice parameter (alat) = 7.3473 a.u. unit-cell volume = 1007.9754 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 7.347255 celldm(2)= 1.000000 celldm(3)= 2.541409 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.541409 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.393482 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 As 5.00 74.92160 As( 1.00) Cu 11.00 63.54600 Cu( 1.00) Y 11.00 88.90590 Y( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1311608), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.1311608), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1311608), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.1311608), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1311608), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.1311608), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.1311608), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.1311608), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.1311608), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.1311608), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.1311608), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.1311608), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.1311608), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.1311608), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.1311608), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 70563 G-vectors FFT dimensions: ( 40, 40, 96) Smooth grid: 42513 G-vectors FFT dimensions: ( 32, 32, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 324, 76) NL pseudopotentials 0.47 Mb ( 162, 192) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1954) G-vector shells 0.01 Mb ( 961) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 324, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.45 Mb ( 192, 2, 76) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 63.99049, renormalised to 64.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 44.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 2.6 total cpu time spent up to now is 13.7 secs total energy = -494.66359838 Ry Harris-Foulkes estimate = -494.84222081 Ry estimated scf accuracy < 0.24031943 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 3.7 total cpu time spent up to now is 20.1 secs total energy = -494.60919614 Ry Harris-Foulkes estimate = -495.04908364 Ry estimated scf accuracy < 1.27507567 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 3.8 total cpu time spent up to now is 26.3 secs total energy = -494.73855402 Ry Harris-Foulkes estimate = -494.83314655 Ry estimated scf accuracy < 0.39227702 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 3.0 total cpu time spent up to now is 31.1 secs total energy = -494.79449237 Ry Harris-Foulkes estimate = -494.80457336 Ry estimated scf accuracy < 0.05272342 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 2.4 total cpu time spent up to now is 35.4 secs total energy = -494.79872896 Ry Harris-Foulkes estimate = -494.79956536 Ry estimated scf accuracy < 0.00370004 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-06, avg # of iterations = 5.4 total cpu time spent up to now is 41.4 secs total energy = -494.79920592 Ry Harris-Foulkes estimate = -494.79926026 Ry estimated scf accuracy < 0.00015676 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 3.3 total cpu time spent up to now is 46.7 secs total energy = -494.79923960 Ry Harris-Foulkes estimate = -494.79924648 Ry estimated scf accuracy < 0.00001588 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 2.8 total cpu time spent up to now is 51.8 secs total energy = -494.79924383 Ry Harris-Foulkes estimate = -494.79924433 Ry estimated scf accuracy < 0.00000155 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 2.5 total cpu time spent up to now is 56.6 secs total energy = -494.79924417 Ry Harris-Foulkes estimate = -494.79924424 Ry estimated scf accuracy < 0.00000037 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-10, avg # of iterations = 1.6 total cpu time spent up to now is 60.5 secs total energy = -494.79924420 Ry Harris-Foulkes estimate = -494.79924421 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 3.5 total cpu time spent up to now is 66.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5265 PWs) bands (ev): -31.6751 -31.6751 -31.6748 -31.6748 -12.6843 -12.6843 -12.6741 -12.6741 -11.3075 -11.3075 -11.2832 -11.2832 -11.1952 -11.1952 -11.1933 -11.1933 -2.6459 -2.6459 -1.1911 -1.1911 -0.4324 -0.4324 3.6020 3.6020 5.2458 5.2458 5.6965 5.6965 6.7304 6.7304 6.7592 6.7592 7.1346 7.1346 7.1371 7.1371 7.2309 7.2309 7.3120 7.3120 7.7176 7.7176 7.8538 7.8538 7.8887 7.8887 8.0761 8.0761 8.5323 8.5323 8.9002 8.9002 9.0288 9.0288 9.1488 9.1488 9.5003 9.5003 9.6686 9.6686 11.1519 11.1519 11.1784 11.1784 11.3077 11.3077 13.0195 13.0195 13.4001 13.4001 13.4716 13.4716 13.5269 13.5270 13.5292 13.5293 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 0.0000 0.0000 0.0000 0.0000 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 0.1312 ( 5284 PWs) bands (ev): -31.6751 -31.6751 -31.6749 -31.6749 -12.6831 -12.6831 -12.6753 -12.6753 -11.3045 -11.3045 -11.2863 -11.2863 -11.1951 -11.1951 -11.1934 -11.1934 -2.6221 -2.6221 -1.2985 -1.2985 -0.3304 -0.3304 3.6026 3.6026 4.8993 4.8993 6.2032 6.2032 6.7151 6.7151 6.7502 6.7502 7.0827 7.0827 7.1372 7.1372 7.1612 7.1612 7.3339 7.3339 7.7389 7.7389 7.8097 7.8097 7.8875 7.8875 8.2363 8.2363 8.5324 8.5324 8.8964 8.8964 9.0008 9.0008 9.1188 9.1188 9.2998 9.2998 9.6815 9.6815 10.9856 10.9856 11.2045 11.2045 11.3374 11.3374 13.0122 13.0122 13.3691 13.3691 13.4912 13.4912 13.5979 13.5980 13.7163 13.7163 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 0.0000 0.0000 0.0000 0.0000 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 0.1250-0.0000 ( 5278 PWs) bands (ev): -31.6738 -31.6738 -31.6736 -31.6736 -12.6894 -12.6894 -12.6797 -12.6797 -11.3099 -11.3099 -11.2871 -11.2871 -11.2078 -11.2078 -11.2058 -11.2058 -2.5027 -2.5027 -1.0931 -1.0931 -0.3559 -0.3559 3.0452 3.0452 5.3796 5.3796 5.7134 5.7134 6.6370 6.6370 6.7605 6.7605 7.1680 7.1680 7.2069 7.2069 7.3478 7.3478 7.4879 7.4879 7.6605 7.6605 7.7348 7.7348 7.9695 7.9695 8.1029 8.1029 8.4805 8.4805 8.6249 8.6249 8.6925 8.6925 9.3154 9.3154 9.3686 9.3686 9.9752 9.9752 10.7016 10.7016 11.0048 11.0048 11.5569 11.5569 12.7088 12.7088 13.0993 13.0993 13.4721 13.4721 13.6684 13.6684 13.8117 13.8117 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 0.5357 0.5357 0.0000 0.0000 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 0.1250 0.1312 ( 5291 PWs) bands (ev): -31.6738 -31.6738 -31.6736 -31.6736 -12.6884 -12.6884 -12.6807 -12.6807 -11.3073 -11.3073 -11.2898 -11.2898 -11.2077 -11.2077 -11.2059 -11.2059 -2.4811 -2.4811 -1.1891 -1.1891 -0.2669 -0.2669 3.0453 3.0453 5.0480 5.0480 6.2005 6.2005 6.5788 6.5788 6.7553 6.7553 7.1684 7.1684 7.1917 7.1917 7.3550 7.3550 7.4066 7.4066 7.6254 7.6254 7.7383 7.7383 7.9561 7.9561 8.2890 8.2890 8.4801 8.4801 8.6187 8.6187 8.6897 8.6897 9.3441 9.3441 9.4835 9.4835 9.6211 9.6211 10.4115 10.4115 11.0313 11.0313 11.8227 11.8227 12.6745 12.6745 13.1281 13.1281 13.4441 13.4441 13.5971 13.5971 13.6516 13.6516 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 0.0000 0.0000 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 0.2500-0.0000 ( 5304 PWs) bands (ev): -31.6707 -31.6707 -31.6704 -31.6704 -12.7024 -12.7024 -12.6943 -12.6943 -11.3254 -11.3254 -11.3083 -11.3083 -11.2267 -11.2267 -11.2219 -11.2219 -2.0807 -2.0807 -0.8221 -0.8221 -0.1797 -0.1797 1.8837 1.8837 5.6027 5.6027 5.6808 5.6808 6.3836 6.3836 6.8050 6.8050 6.9798 6.9798 7.3095 7.3095 7.4982 7.4982 7.5281 7.5281 7.8012 7.8012 7.9485 7.9485 8.0767 8.0767 8.2215 8.2215 8.3209 8.3209 8.3646 8.3646 8.4465 8.4465 8.9077 8.9077 9.6069 9.6069 10.0080 10.0080 10.4460 10.4460 10.5080 10.5080 11.9464 11.9464 12.3107 12.3107 12.5350 12.5350 13.0211 13.0211 13.1152 13.1152 13.4894 13.4894 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 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 0.2500 0.1312 ( 5276 PWs) bands (ev): -31.6706 -31.6706 -31.6705 -31.6705 -12.7018 -12.7018 -12.6948 -12.6948 -11.3240 -11.3240 -11.3097 -11.3097 -11.2265 -11.2265 -11.2222 -11.2222 -2.0643 -2.0643 -0.8902 -0.8902 -0.1229 -0.1229 1.8838 1.8838 5.4520 5.4520 5.9513 5.9513 6.2561 6.2561 6.8064 6.8064 6.9687 6.9687 7.3045 7.3045 7.3930 7.3930 7.5481 7.5481 7.8072 7.8072 7.9087 7.9087 8.1574 8.1574 8.2706 8.2706 8.3221 8.3221 8.3852 8.3852 8.4505 8.4505 9.3366 9.3366 9.4761 9.4761 9.5844 9.5844 10.3581 10.3581 10.5579 10.5579 11.9199 11.9199 12.3803 12.3803 12.6443 12.6443 12.9097 12.9097 12.9781 12.9781 13.4360 13.4360 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 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 0.3750-0.0000 ( 5318 PWs) bands (ev): -31.6675 -31.6675 -31.6673 -31.6673 -12.7159 -12.7159 -12.7111 -12.7111 -11.3516 -11.3516 -11.3426 -11.3426 -11.2292 -11.2292 -11.2251 -11.2251 -1.3982 -1.3982 -0.4561 -0.4561 -0.0561 -0.0561 0.6448 0.6448 5.2803 5.2803 5.5320 5.5320 6.5744 6.5744 6.8953 6.8953 6.9931 6.9931 7.2683 7.2683 7.5038 7.5038 7.6093 7.6093 7.8240 7.8240 8.0530 8.0530 8.0936 8.0936 8.1367 8.1367 8.2339 8.2339 8.5347 8.5347 8.8319 8.8319 9.2217 9.2217 9.3136 9.3136 9.7511 9.7511 9.9776 9.9776 10.1073 10.1073 11.0208 11.0208 11.4962 11.4962 12.2025 12.2025 13.3814 13.3814 13.4237 13.4237 13.7202 13.7203 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 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 0.3750 0.1312 ( 5303 PWs) bands (ev): -31.6674 -31.6674 -31.6674 -31.6674 -12.7156 -12.7156 -12.7113 -12.7113 -11.3512 -11.3512 -11.3431 -11.3431 -11.2289 -11.2289 -11.2253 -11.2253 -1.3876 -1.3876 -0.4928 -0.4928 -0.0340 -0.0340 0.6448 0.6448 5.4591 5.4591 5.5739 5.5739 6.2559 6.2559 6.9011 6.9011 7.0088 7.0088 7.2656 7.2656 7.5091 7.5091 7.5899 7.5899 7.8387 7.8387 7.9813 7.9813 8.0896 8.0896 8.1552 8.1552 8.2025 8.2025 8.5023 8.5023 8.7084 8.7084 9.0774 9.0774 9.6361 9.6361 9.7621 9.7621 10.1613 10.1613 10.5935 10.5935 11.0377 11.0377 11.1616 11.1616 12.2979 12.2979 13.1337 13.1337 13.3051 13.3054 13.4429 13.4439 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 0.9997 0.9997 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 = 0.0000-0.5000 0.0000 ( 5328 PWs) bands (ev): -31.6661 -31.6661 -31.6661 -31.6661 -12.7202 -12.7202 -12.7202 -12.7202 -11.3612 -11.3612 -11.3612 -11.3612 -11.2260 -11.2260 -11.2260 -11.2260 -0.4827 -0.4827 -0.4827 -0.4827 -0.1409 -0.1409 -0.1409 -0.1409 5.2146 5.2146 5.2146 5.2146 6.9524 6.9524 6.9524 6.9524 7.0730 7.0730 7.0730 7.0730 7.6281 7.6281 7.6281 7.6281 7.8118 7.8118 7.8118 7.8118 8.0514 8.0514 8.0514 8.0514 8.5918 8.5918 8.5918 8.5918 9.2995 9.2995 9.2995 9.2995 9.4212 9.4212 9.4212 9.4212 10.0383 10.0383 10.0383 10.0383 10.2885 10.2885 10.2885 10.2885 13.1421 13.1421 13.1421 13.1421 13.5951 13.5951 13.5951 13.5951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1312 ( 5316 PWs) bands (ev): -31.6661 -31.6661 -31.6661 -31.6661 -12.7202 -12.7202 -12.7202 -12.7202 -11.3612 -11.3612 -11.3612 -11.3612 -11.2259 -11.2259 -11.2259 -11.2259 -0.4742 -0.4742 -0.4742 -0.4742 -0.1529 -0.1529 -0.1529 -0.1529 5.3042 5.3042 5.3042 5.3042 6.8358 6.8358 6.8358 6.8358 7.0631 7.0631 7.0631 7.0631 7.6625 7.6625 7.6625 7.6625 7.8283 7.8283 7.8283 7.8283 8.0264 8.0264 8.0264 8.0264 8.1931 8.1931 8.1931 8.1931 9.3390 9.3390 9.3390 9.3390 9.7703 9.7703 9.7703 9.7703 10.1607 10.1607 10.1607 10.1607 10.6185 10.6185 10.6185 10.6185 12.4702 12.4702 12.4702 12.4702 13.6506 13.6506 13.6507 13.6507 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 0.9981 0.9981 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 5283 PWs) bands (ev): -31.6725 -31.6725 -31.6723 -31.6723 -12.6942 -12.6942 -12.6849 -12.6849 -11.3098 -11.3098 -11.2884 -11.2884 -11.2219 -11.2219 -11.2207 -11.2207 -2.3619 -2.3619 -0.9998 -0.9998 -0.2879 -0.2879 2.7113 2.7113 5.4905 5.4905 5.7745 5.7745 6.5525 6.5525 6.6620 6.6620 6.7836 6.7836 7.1374 7.1374 7.2230 7.2230 7.2817 7.2817 7.7697 7.7697 7.9807 7.9807 8.1022 8.1022 8.3769 8.3769 8.4674 8.4674 8.6311 8.6311 8.7183 8.7183 9.2455 9.2455 9.2809 9.2809 10.1719 10.1719 10.2753 10.2753 10.6668 10.6668 11.9338 11.9338 12.2272 12.2272 12.6904 12.6904 13.1041 13.1042 13.3608 13.3608 14.0672 14.0672 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 0.9369 0.9369 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 = 0.1250 0.1250 0.1312 ( 5297 PWs) bands (ev): -31.6725 -31.6725 -31.6723 -31.6723 -12.6934 -12.6934 -12.6858 -12.6858 -11.3074 -11.3074 -11.2909 -11.2909 -11.2218 -11.2218 -11.2207 -11.2207 -2.3422 -2.3422 -1.0859 -1.0859 -0.2100 -0.2100 2.7114 2.7114 5.1783 5.1783 6.2063 6.2063 6.5042 6.5042 6.6955 6.6955 6.7815 6.7815 7.1329 7.1329 7.2077 7.2077 7.2767 7.2767 7.6472 7.6472 8.0068 8.0068 8.2870 8.2870 8.3887 8.3887 8.4691 8.4691 8.6113 8.6113 8.6667 8.6667 9.2020 9.2020 9.5710 9.5710 9.6175 9.6175 10.2582 10.2582 10.5157 10.5157 12.1127 12.1127 12.2955 12.2955 12.7488 12.7488 13.2442 13.2442 13.6964 13.6964 13.8466 13.8466 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 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 = 0.1250 0.2500-0.0000 ( 5311 PWs) bands (ev): -31.6694 -31.6694 -31.6692 -31.6692 -12.7065 -12.7065 -12.6988 -12.6988 -11.3204 -11.3204 -11.3046 -11.3046 -11.2447 -11.2447 -11.2401 -11.2401 -1.9468 -1.9468 -0.7430 -0.7430 -0.1328 -0.1328 1.8133 1.8133 5.6805 5.6805 5.7605 5.7605 6.4122 6.4122 6.5295 6.5295 6.7734 6.7734 6.8472 6.8472 7.3025 7.3025 7.3613 7.3613 7.7457 7.7457 7.9215 7.9215 8.0406 8.0406 8.1627 8.1627 8.3250 8.3250 8.3828 8.3828 8.9387 8.9387 9.2972 9.2972 9.7985 9.7985 9.9105 9.9105 10.0689 10.0689 10.4769 10.4769 10.8469 10.8469 12.0481 12.0481 12.7719 12.7719 12.9723 12.9723 13.4992 13.4992 13.8817 13.8817 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 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 = 0.1250 0.2500 0.1312 ( 5303 PWs) bands (ev): -31.6693 -31.6693 -31.6692 -31.6692 -12.7060 -12.7060 -12.6993 -12.6993 -11.3191 -11.3191 -11.3059 -11.3059 -11.2445 -11.2445 -11.2402 -11.2402 -1.9318 -1.9318 -0.8045 -0.8045 -0.0825 -0.0825 1.8133 1.8133 5.5114 5.5114 5.9637 5.9637 6.3010 6.3010 6.6411 6.6411 6.8083 6.8083 6.8573 6.8573 7.3087 7.3087 7.3773 7.3773 7.5531 7.5531 7.9220 7.9220 8.1413 8.1413 8.2125 8.2125 8.3163 8.3163 8.3724 8.3724 9.1925 9.1925 9.2853 9.2853 9.4442 9.4442 9.8960 9.8960 10.1325 10.1325 10.3168 10.3168 10.7031 10.7031 12.2458 12.2458 12.8746 12.8746 13.3357 13.3357 13.5423 13.5423 13.8638 13.8638 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 0.5080 0.5080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 5316 PWs) bands (ev): -31.6662 -31.6662 -31.6661 -31.6661 -12.7193 -12.7193 -12.7147 -12.7147 -11.3461 -11.3461 -11.3381 -11.3381 -11.2469 -11.2469 -11.2423 -11.2423 -1.2773 -1.2773 -0.3993 -0.3993 -0.0277 -0.0277 0.6947 0.6947 5.3995 5.3995 5.4964 5.4964 6.6485 6.6485 6.8413 6.8413 6.9321 6.9321 7.0001 7.0001 7.2859 7.2859 7.5132 7.5132 7.7038 7.7038 7.8313 7.8313 7.8973 7.8973 8.0390 8.0390 8.1880 8.1880 8.3213 8.3213 8.7995 8.7995 9.1327 9.1327 9.2510 9.2510 9.3297 9.3297 10.0882 10.0882 10.2138 10.2138 10.8502 10.8502 12.4320 12.4320 12.8726 12.8726 13.2522 13.2522 13.5150 13.5150 13.6406 13.6407 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 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 = 0.1250 0.3750 0.1312 ( 5316 PWs) bands (ev): -31.6662 -31.6662 -31.6661 -31.6661 -12.7191 -12.7191 -12.7150 -12.7150 -11.3458 -11.3458 -11.3385 -11.3385 -11.2466 -11.2466 -11.2425 -11.2425 -1.2671 -1.2671 -0.4333 -0.4333 -0.0067 -0.0067 0.6941 0.6941 5.5028 5.5028 5.5572 5.5572 6.3121 6.3121 6.9255 6.9255 6.9995 6.9995 7.0918 7.0918 7.2511 7.2511 7.5064 7.5064 7.6271 7.6271 7.7551 7.7551 7.9211 7.9211 8.0776 8.0776 8.1857 8.1857 8.2342 8.2342 8.7221 8.7221 9.0982 9.0982 9.3077 9.3077 9.5519 9.5519 10.0299 10.0299 10.3911 10.3911 11.0237 11.0237 11.9031 11.9031 12.8903 12.8903 13.3767 13.3767 13.4951 13.4951 13.6900 13.6900 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 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 = 0.1250-0.5000 0.0000 ( 5312 PWs) bands (ev): -31.6648 -31.6648 -31.6648 -31.6648 -12.7239 -12.7239 -12.7228 -12.7228 -11.3567 -11.3567 -11.3560 -11.3560 -11.2437 -11.2437 -11.2419 -11.2419 -0.3899 -0.3899 -0.3856 -0.3856 -0.1040 -0.1040 -0.1034 -0.1034 5.2626 5.2626 5.2632 5.2632 6.9510 6.9510 6.9620 6.9620 7.0392 7.0392 7.0592 7.0592 7.5607 7.5607 7.5878 7.5878 7.7188 7.7188 7.7428 7.7428 8.0321 8.0321 8.0664 8.0664 8.1089 8.1089 8.1370 8.1370 8.5697 8.5697 8.6117 8.6117 9.0541 9.0541 9.0794 9.0794 9.9751 9.9751 9.9802 9.9802 11.8616 11.8616 11.8916 11.8916 13.0648 13.0648 13.0667 13.0667 13.6609 13.6609 13.6807 13.6808 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 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 = 0.1250-0.5000 0.1312 ( 5314 PWs) bands (ev): -31.6648 -31.6648 -31.6648 -31.6648 -12.7239 -12.7239 -12.7228 -12.7228 -11.3567 -11.3567 -11.3560 -11.3560 -11.2436 -11.2436 -11.2418 -11.2418 -0.3806 -0.3806 -0.3759 -0.3759 -0.1167 -0.1167 -0.1157 -0.1157 5.3340 5.3340 5.3346 5.3346 6.8202 6.8202 6.8321 6.8321 7.0534 7.0534 7.0785 7.0785 7.5671 7.5671 7.6284 7.6284 7.7528 7.7528 7.7786 7.7786 8.0221 8.0221 8.0428 8.0428 8.0980 8.0980 8.1285 8.1285 8.2439 8.2439 8.2483 8.2483 9.4519 9.4519 9.4862 9.4862 10.1173 10.1173 10.1202 10.1202 11.8767 11.8767 11.8875 11.8875 12.6476 12.6476 12.6721 12.6721 13.5776 13.5776 13.5964 13.5964 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 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 = 0.2500 0.2500-0.0000 ( 5305 PWs) bands (ev): -31.6663 -31.6663 -31.6661 -31.6661 -12.7169 -12.7169 -12.7108 -12.7108 -11.3122 -11.3122 -11.3001 -11.3001 -11.2813 -11.2813 -11.2789 -11.2789 -1.5538 -1.5538 -0.5287 -0.5287 -0.0283 -0.0283 1.4812 1.4812 5.5855 5.5855 5.6865 5.6865 6.1650 6.1650 6.2051 6.2051 6.5710 6.5710 6.8995 6.8995 7.3114 7.3114 7.4234 7.4234 7.7784 7.7784 7.8729 7.8729 7.8968 7.8968 8.0016 8.0016 8.1943 8.1943 8.3028 8.3028 8.8904 8.8904 8.9376 8.9376 9.2282 9.2282 9.5565 9.5565 9.8267 9.8267 10.1861 10.1861 11.5631 11.5631 12.1934 12.1934 12.8412 12.8412 13.0070 13.0070 13.8148 13.8148 14.2511 14.2511 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 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 = 0.2500 0.2500 0.1312 ( 5312 PWs) bands (ev): -31.6662 -31.6662 -31.6661 -31.6661 -12.7166 -12.7166 -12.7111 -12.7111 -11.3112 -11.3112 -11.3013 -11.3013 -11.2811 -11.2811 -11.2789 -11.2789 -1.5419 -1.5419 -0.5740 -0.5740 0.0063 0.0063 1.4813 1.4813 5.3242 5.3242 6.0078 6.0078 6.1656 6.1656 6.1967 6.1967 6.6838 6.6838 6.8992 6.8992 7.3036 7.3036 7.4217 7.4217 7.5698 7.5698 7.8495 7.8495 7.8699 7.8699 8.1169 8.1169 8.2236 8.2236 8.3056 8.3056 8.9842 8.9842 9.0172 9.0172 9.2130 9.2130 9.3860 9.3860 9.6243 9.6243 10.0754 10.0754 11.6393 11.6393 12.2179 12.2179 13.2150 13.2150 13.2471 13.2471 13.6870 13.6870 13.9884 13.9884 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 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 = 0.2500 0.3750-0.0000 ( 5319 PWs) bands (ev): -31.6631 -31.6631 -31.6630 -31.6630 -12.7281 -12.7281 -12.7244 -12.7244 -11.3337 -11.3337 -11.3286 -11.3286 -11.2868 -11.2868 -11.2813 -11.2813 -0.9279 -0.9279 -0.2498 -0.2498 0.0361 0.0361 0.7745 0.7745 5.3804 5.3804 5.5769 5.5769 5.6962 5.6962 6.7235 6.7235 6.8047 6.8047 6.9932 6.9932 7.2714 7.2714 7.4821 7.4821 7.5368 7.5368 7.6458 7.6458 7.7851 7.7851 7.8236 7.8236 7.9954 7.9954 8.1686 8.1686 8.3216 8.3216 8.7288 8.7288 9.0318 9.0318 9.1082 9.1082 9.8031 9.8031 9.8177 9.8177 12.4567 12.4567 13.0620 13.0620 13.1626 13.1626 13.2367 13.2367 13.3587 13.3588 14.1322 14.1329 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 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 = 0.2500 0.3750 0.1312 ( 5324 PWs) bands (ev): -31.6631 -31.6631 -31.6631 -31.6631 -12.7280 -12.7280 -12.7246 -12.7246 -11.3336 -11.3336 -11.3288 -11.3288 -11.2865 -11.2865 -11.2816 -11.2816 -0.9188 -0.9188 -0.2781 -0.2781 0.0547 0.0547 0.7738 0.7738 5.2101 5.2101 5.6467 5.6467 5.9081 5.9081 6.6184 6.6184 6.9330 6.9330 6.9971 6.9971 7.1639 7.1639 7.4910 7.4910 7.5730 7.5730 7.6276 7.6276 7.7012 7.7012 7.7782 7.7782 8.0922 8.0922 8.1764 8.1764 8.2646 8.2646 8.8141 8.8141 8.9106 8.9106 9.1075 9.1075 9.6923 9.6923 9.9906 9.9906 12.2021 12.2021 12.7355 12.7355 13.1859 13.1859 13.5295 13.5295 13.7646 13.7646 14.1972 14.1972 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 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 = 0.2500-0.5000 0.0000 ( 5318 PWs) bands (ev): -31.6618 -31.6618 -31.6618 -31.6618 -12.7326 -12.7326 -12.7311 -12.7311 -11.3470 -11.3470 -11.3457 -11.3457 -11.2816 -11.2816 -11.2787 -11.2787 -0.1488 -0.1488 -0.1444 -0.1444 0.0041 0.0041 0.0054 0.0054 5.3120 5.3120 5.3210 5.3210 6.3014 6.3014 6.3117 6.3117 7.0236 7.0236 7.0455 7.0455 7.1824 7.1824 7.1890 7.1890 7.5362 7.5362 7.5619 7.5619 7.7040 7.7040 7.7301 7.7301 8.1153 8.1153 8.1313 8.1313 8.5569 8.5569 8.5701 8.5701 8.7665 8.7665 8.7755 8.7755 9.7861 9.7861 9.8051 9.8051 12.8574 12.8574 12.8967 12.8967 13.3626 13.3626 13.3634 13.3634 13.7843 13.7843 13.8147 13.8147 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 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 = 0.2500-0.5000 0.1312 ( 5328 PWs) bands (ev): -31.6618 -31.6618 -31.6618 -31.6618 -12.7326 -12.7326 -12.7311 -12.7311 -11.3471 -11.3471 -11.3457 -11.3457 -11.2816 -11.2816 -11.2787 -11.2787 -0.1367 -0.1367 -0.1315 -0.1315 -0.0093 -0.0093 -0.0087 -0.0087 5.3065 5.3065 5.3179 5.3179 6.3667 6.3667 6.3732 6.3732 6.9627 6.9627 6.9799 6.9799 7.1914 7.1914 7.2028 7.2028 7.5065 7.5065 7.5861 7.5861 7.7109 7.7109 7.7151 7.7151 8.1567 8.1567 8.1689 8.1689 8.3362 8.3362 8.3511 8.3511 8.9337 8.9337 8.9486 8.9486 9.8660 9.8660 9.8783 9.8783 12.4054 12.4054 12.4064 12.4064 13.5703 13.5703 13.5814 13.5814 14.2310 14.2310 14.2634 14.2634 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 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 = 0.3750 0.3750-0.0000 ( 5315 PWs) bands (ev): -31.6600 -31.6600 -31.6600 -31.6600 -12.7379 -12.7379 -12.7356 -12.7356 -11.3347 -11.3347 -11.3339 -11.3339 -11.3096 -11.3096 -11.3047 -11.3047 -0.4014 -0.4014 -0.0632 -0.0632 0.0796 0.0796 0.6697 0.6697 5.0248 5.0248 5.2542 5.2542 5.4787 5.4787 6.1125 6.1125 6.9412 6.9412 7.0636 7.0636 7.1391 7.1391 7.2854 7.2854 7.5065 7.5065 7.5714 7.5714 7.6377 7.6377 7.7018 7.7018 8.1245 8.1245 8.1577 8.1577 8.2604 8.2604 8.5937 8.5937 8.7692 8.7692 9.1012 9.1012 9.2491 9.2491 9.6389 9.6389 13.0310 13.0310 13.2126 13.2126 13.3867 13.3867 13.4946 13.4946 14.2193 14.2193 14.2615 14.2616 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 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 = 0.3750 0.3750 0.1312 ( 5326 PWs) bands (ev): -31.6600 -31.6600 -31.6600 -31.6600 -12.7378 -12.7378 -12.7356 -12.7356 -11.3348 -11.3348 -11.3339 -11.3339 -11.3092 -11.3092 -11.3051 -11.3051 -0.3911 -0.3911 -0.0898 -0.0898 0.0965 0.0965 0.6699 0.6699 4.8424 4.8424 5.4767 5.4767 5.4855 5.4855 6.0897 6.0897 6.9301 6.9301 7.0547 7.0547 7.1311 7.1311 7.3294 7.3294 7.4731 7.4731 7.5577 7.5577 7.6248 7.6248 7.7607 7.7607 8.1379 8.1379 8.2253 8.2253 8.2600 8.2600 8.6089 8.6089 8.7459 8.7459 8.9416 8.9416 9.2453 9.2453 9.7120 9.7120 12.6032 12.6032 12.8934 12.8934 13.5661 13.5661 13.7366 13.7366 14.4325 14.4325 14.6720 14.6721 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 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 = 0.3750-0.5000 0.0000 ( 5336 PWs) bands (ev): -31.6588 -31.6588 -31.6588 -31.6588 -12.7420 -12.7420 -12.7409 -12.7409 -11.3467 -11.3467 -11.3459 -11.3459 -11.3064 -11.3064 -11.3044 -11.3044 0.0285 0.0285 0.0295 0.0295 0.2383 0.2383 0.2440 0.2440 5.2324 5.2324 5.2342 5.2342 5.2692 5.2692 5.2777 5.2777 7.0909 7.0909 7.1265 7.1265 7.2586 7.2586 7.2940 7.2940 7.5222 7.5222 7.5263 7.5263 7.6119 7.6119 7.6949 7.6949 8.1556 8.1556 8.2051 8.2051 8.4067 8.4067 8.4416 8.4416 8.6455 8.6455 8.6746 8.6746 9.3900 9.3900 9.4153 9.4153 13.3767 13.3767 13.4174 13.4174 13.5943 13.5943 13.6309 13.6309 14.1281 14.1281 14.1664 14.1664 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 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 = 0.3750-0.5000 0.1312 ( 5336 PWs) bands (ev): -31.6588 -31.6588 -31.6588 -31.6588 -12.7420 -12.7420 -12.7409 -12.7409 -11.3467 -11.3467 -11.3459 -11.3459 -11.3064 -11.3064 -11.3045 -11.3045 0.0312 0.0312 0.0320 0.0320 0.2363 0.2363 0.2418 0.2418 5.0767 5.0767 5.0958 5.0958 5.4197 5.4197 5.4341 5.4341 7.0771 7.0771 7.0789 7.0789 7.2384 7.2384 7.2390 7.2390 7.4990 7.4990 7.5247 7.5247 7.7318 7.7318 7.7933 7.7933 8.2036 8.2036 8.2457 8.2457 8.4006 8.4006 8.4101 8.4101 8.6239 8.6239 8.6414 8.6414 9.4056 9.4056 9.4298 9.4298 12.7692 12.7692 12.7703 12.7703 13.7387 13.7387 13.7557 13.7557 14.6324 14.6324 14.6431 14.6431 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 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 =-0.5000-0.5000 0.0000 ( 5352 PWs) bands (ev): -31.6575 -31.6575 -31.6575 -31.6575 -12.7457 -12.7457 -12.7457 -12.7457 -11.3537 -11.3537 -11.3537 -11.3537 -11.3078 -11.3078 -11.3078 -11.3078 0.0760 0.0760 0.0760 0.0760 0.3928 0.3928 0.3928 0.3928 4.8167 4.8167 4.8167 4.8167 5.2223 5.2223 5.2223 5.2223 7.1383 7.1383 7.1383 7.1383 7.3207 7.3207 7.3207 7.3207 7.4680 7.4680 7.4680 7.4680 7.8389 7.8389 7.8389 7.8389 8.1905 8.1905 8.1905 8.1905 8.2905 8.2905 8.2905 8.2905 8.5735 8.5735 8.5735 8.5735 9.2373 9.2373 9.2373 9.2373 13.6185 13.6185 13.6185 13.6185 14.0099 14.0099 14.0099 14.0099 14.3353 14.3353 14.3354 14.3354 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 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 =-0.5000-0.5000 0.1312 ( 5332 PWs) bands (ev): -31.6575 -31.6575 -31.6575 -31.6575 -12.7457 -12.7457 -12.7457 -12.7457 -11.3536 -11.3536 -11.3536 -11.3536 -11.3079 -11.3079 -11.3079 -11.3079 0.0768 0.0768 0.0768 0.0768 0.3931 0.3931 0.3931 0.3931 4.8000 4.8000 4.8000 4.8000 5.2197 5.2197 5.2197 5.2197 7.1323 7.1323 7.1323 7.1323 7.2596 7.2596 7.2596 7.2596 7.4671 7.4671 7.4671 7.4671 8.0069 8.0069 8.0069 8.0069 8.1990 8.1990 8.1990 8.1990 8.2960 8.2960 8.2960 8.2960 8.5630 8.5630 8.5630 8.5630 9.2373 9.2373 9.2373 9.2373 12.7089 12.7089 12.7089 12.7089 14.2029 14.2029 14.2029 14.2029 14.7760 14.7760 14.7760 14.7760 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 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 10.7035 ev ! total energy = -494.79924421 Ry Harris-Foulkes estimate = -494.79924421 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -204.11707268 Ry hartree contribution = 153.31939655 Ry xc contribution = -171.47494577 Ry ewald contribution = -272.52646675 Ry smearing contrib. (-TS) = -0.00015556 Ry convergence has been achieved in 11 iterations Writing output data file YCuAs2.save init_run : 2.28s CPU 2.36s WALL ( 1 calls) electrons : 60.12s CPU 61.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.03s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 51.32s CPU 52.18s WALL ( 12 calls) sum_band : 7.80s CPU 7.94s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 0.98s CPU 0.99s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.22s WALL ( 750 calls) cegterg : 48.57s CPU 49.43s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.63s CPU 1.80s WALL ( 360 calls) addusdens : 0.70s CPU 0.70s WALL ( 12 calls) Called by *egterg: h_psi : 26.09s CPU 26.70s WALL ( 1500 calls) s_psi : 4.80s CPU 4.63s WALL ( 1500 calls) g_psi : 0.06s CPU 0.08s WALL ( 1110 calls) cdiaghg : 13.63s CPU 13.12s WALL ( 1440 calls) cegterg:over : 1.93s CPU 2.12s WALL ( 1110 calls) cegterg:upda : 1.46s CPU 1.65s WALL ( 1110 calls) cegterg:last : 0.46s CPU 0.64s WALL ( 360 calls) cdiaghg:chol : 0.71s CPU 0.77s WALL ( 1440 calls) cdiaghg:inve : 0.50s CPU 0.49s WALL ( 1440 calls) cdiaghg:para : 0.79s CPU 0.87s WALL ( 2880 calls) Called by h_psi: h_psi:vloc : 19.97s CPU 20.78s WALL ( 1500 calls) h_psi:vnl : 5.96s CPU 5.77s WALL ( 1500 calls) add_vuspsi : 3.01s CPU 2.99s WALL ( 1500 calls) General routines calbec : 4.23s CPU 3.81s WALL ( 1860 calls) fft : 0.06s CPU 0.09s WALL ( 366 calls) ffts : 0.02s CPU 0.01s WALL ( 96 calls) fftw : 22.22s CPU 22.94s WALL ( 339344 calls) interpolate : 0.03s CPU 0.04s WALL ( 96 calls) Parallel routines fft_scatter : 10.37s CPU 10.73s WALL ( 339806 calls) PWSCF : 1m 6.74s CPU 1m10.07s WALL This run was terminated on: 19:45:28 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=