Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:35:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 20 6 983 665 110 Max 28 21 7 989 685 117 Sum 973 749 225 35475 24293 4027 bravais-lattice index = 14 lattice parameter (alat) = 7.1583 a.u. unit-cell volume = 575.3725 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 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)= 7.158282 celldm(2)= 1.000000 celldm(3)= 1.568638 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 1.568638 ) 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 0.637496 ) 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Cu 11.00 63.54600 Cu( 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 = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1593739), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3187479), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1593739), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3187479), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1593739), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3187479), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1593739), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3187479), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1593739), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3187479), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1593739), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3187479), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1593739), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3187479), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1593739), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3187479), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1593739), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3187479), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1593739), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3187479), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 35475 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 24293 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 174, 64) NL pseudopotentials 0.22 Mb ( 87, 164) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 985) G-vector shells 0.00 Mb ( 489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 174, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.32 Mb ( 164, 2, 64) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 53.99862, renormalised to 54.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 23.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 3.1 total cpu time spent up to now is 8.7 secs total energy = -531.75855676 Ry Harris-Foulkes estimate = -531.86985892 Ry estimated scf accuracy < 0.14873505 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 2.9 total cpu time spent up to now is 12.1 secs total energy = -531.72968535 Ry Harris-Foulkes estimate = -531.98372985 Ry estimated scf accuracy < 0.70711133 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 2.3 total cpu time spent up to now is 15.2 secs total energy = -531.83502450 Ry Harris-Foulkes estimate = -531.84628980 Ry estimated scf accuracy < 0.02533885 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-05, avg # of iterations = 2.2 total cpu time spent up to now is 18.1 secs total energy = -531.83849272 Ry Harris-Foulkes estimate = -531.84543119 Ry estimated scf accuracy < 0.02474408 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-05, avg # of iterations = 2.0 total cpu time spent up to now is 20.6 secs total energy = -531.84195553 Ry Harris-Foulkes estimate = -531.84286280 Ry estimated scf accuracy < 0.00268484 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-06, avg # of iterations = 2.1 total cpu time spent up to now is 23.4 secs total energy = -531.84238906 Ry Harris-Foulkes estimate = -531.84240038 Ry estimated scf accuracy < 0.00005065 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-08, avg # of iterations = 3.1 total cpu time spent up to now is 26.4 secs total energy = -531.84239800 Ry Harris-Foulkes estimate = -531.84239888 Ry estimated scf accuracy < 0.00000312 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-09, avg # of iterations = 2.5 total cpu time spent up to now is 29.2 secs total energy = -531.84239874 Ry Harris-Foulkes estimate = -531.84239886 Ry estimated scf accuracy < 0.00000052 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-10, avg # of iterations = 1.8 total cpu time spent up to now is 31.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3049 PWs) bands (ev): -2.1644 -2.1644 -0.2484 -0.2484 4.1903 4.1903 6.3574 6.3574 6.5540 6.5540 6.5832 6.5832 6.9327 6.9327 7.1287 7.1287 7.2464 7.2464 7.6288 7.6288 7.7333 7.7333 7.8221 7.8221 8.0036 8.0036 8.1502 8.1502 8.2409 8.2409 8.3091 8.3091 8.3795 8.3795 8.6090 8.6090 8.6256 8.6256 8.7353 8.7353 8.8077 8.8077 8.8164 8.8164 8.8293 8.8293 8.9578 8.9578 9.0053 9.0053 10.3430 10.3430 11.8733 11.8733 11.9877 11.9877 12.1663 12.1663 13.7428 13.7428 15.2626 15.2626 16.4631 16.4632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1594 ( 3028 PWs) bands (ev): -1.9596 -1.9596 -0.6345 -0.6345 4.5150 4.5150 6.0927 6.0927 6.5651 6.5651 6.5898 6.5898 6.9391 6.9391 7.2047 7.2047 7.5134 7.5134 7.6835 7.6835 7.7803 7.7803 7.8725 7.8725 7.9279 7.9279 8.0049 8.0049 8.1005 8.1005 8.2272 8.2272 8.3175 8.3175 8.4074 8.4074 8.4588 8.4588 8.6351 8.6351 8.6693 8.6693 8.8440 8.8440 9.0003 9.0003 9.5403 9.5403 9.6612 9.6612 10.0951 10.0951 11.5583 11.5583 11.7098 11.7098 12.3510 12.3510 14.0825 14.0825 15.3928 15.3928 15.9184 15.9184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3187 ( 3024 PWs) bands (ev): -1.4865 -1.4865 -1.2687 -1.2687 5.0666 5.0666 5.5041 5.5041 6.5769 6.5769 6.6019 6.6019 6.9460 6.9460 7.3106 7.3106 7.7148 7.7148 7.7252 7.7252 7.8339 7.8339 7.9035 7.9035 7.9047 7.9047 8.0326 8.0326 8.0657 8.0657 8.0905 8.0905 8.1243 8.1243 8.2369 8.2369 8.4775 8.4775 8.6279 8.6279 8.8720 8.8720 8.9524 8.9524 9.0117 9.0117 9.7236 9.7236 10.2595 10.2595 10.4018 10.4018 10.8785 10.8785 10.9845 10.9845 13.1078 13.1078 13.6211 13.6211 15.1465 15.1465 15.7098 15.7098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3047 PWs) bands (ev): -1.9362 -1.9362 -0.1658 -0.1658 4.4354 4.4354 6.1733 6.1733 6.3064 6.3064 6.5636 6.5636 6.7047 6.7047 6.9952 6.9952 7.2416 7.2416 7.4240 7.4240 7.4984 7.4984 7.7304 7.7304 7.8439 7.8439 8.0052 8.0052 8.0230 8.0230 8.3403 8.3403 8.4168 8.4168 8.5003 8.5003 8.5310 8.5310 8.6193 8.6193 8.7619 8.7619 8.7825 8.7825 8.8243 8.8243 8.9100 8.9100 9.6708 9.6708 10.4042 10.4042 10.9636 10.9636 12.3188 12.3188 13.5458 13.5458 13.6204 13.6204 15.5902 15.5902 16.6907 16.6907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1594 ( 3033 PWs) bands (ev): -1.7399 -1.7399 -0.5035 -0.5035 4.5925 4.5925 5.9838 5.9838 6.2910 6.2910 6.5766 6.5766 6.7584 6.7584 6.9927 6.9927 7.4193 7.4193 7.4845 7.4845 7.5422 7.5422 7.7339 7.7339 7.7916 7.7916 7.9310 7.9310 7.9792 7.9792 8.2405 8.2405 8.3767 8.3767 8.4642 8.4642 8.5936 8.5936 8.6368 8.6368 8.7637 8.7637 8.8835 8.8835 8.8928 8.8928 9.0805 9.0805 9.9254 9.9254 10.0984 10.0984 11.5412 11.5412 11.9292 11.9292 13.2897 13.2897 13.8801 13.8801 15.6314 15.6314 16.0914 16.0914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3187 ( 3030 PWs) bands (ev): -1.2953 -1.2953 -1.0789 -1.0789 4.9620 4.9620 5.4102 5.4102 6.3329 6.3329 6.5887 6.5887 6.8848 6.8848 6.9949 6.9949 7.3735 7.3735 7.5260 7.5260 7.7236 7.7236 7.7739 7.7739 7.8428 7.8428 7.9020 7.9020 7.9537 7.9537 8.0873 8.0873 8.2584 8.2584 8.4719 8.4719 8.5845 8.5845 8.6250 8.6250 8.8265 8.8265 8.9042 8.9042 9.3985 9.3985 9.4491 9.4491 9.5677 9.5677 10.7886 10.7886 11.1198 11.1198 11.2340 11.2340 14.0138 14.0138 14.1199 14.1199 14.6853 14.6853 15.6440 15.6440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9901 0.0220 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3036 PWs) bands (ev): -1.3097 -1.3097 -0.1106 -0.1106 4.9652 4.9652 5.1240 5.1240 5.4872 5.4872 6.5952 6.5952 6.7181 6.7181 6.9880 6.9880 7.0998 7.0998 7.1567 7.1567 7.2048 7.2048 7.6434 7.6434 7.7265 7.7265 7.9483 7.9483 8.0935 8.0935 8.2183 8.2183 8.3045 8.3045 8.3876 8.3876 8.4587 8.4587 8.5276 8.5276 8.7067 8.7067 8.7424 8.7424 8.9625 8.9625 9.0953 9.0953 9.6476 9.6476 10.3569 10.3569 10.9082 10.9082 12.6973 12.6973 13.8140 13.8140 14.6648 14.6648 15.9407 15.9407 16.4561 16.4561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1594 ( 3027 PWs) bands (ev): -1.1487 -1.1487 -0.2819 -0.2819 4.3196 4.3196 5.0577 5.0577 5.9529 5.9529 6.5944 6.5944 6.6246 6.6246 7.0090 7.0090 7.1675 7.1675 7.2360 7.2360 7.3371 7.3371 7.6075 7.6075 7.7657 7.7657 7.9433 7.9433 8.0843 8.0843 8.2004 8.2004 8.2382 8.2382 8.4336 8.4336 8.5255 8.5255 8.5831 8.5831 8.7108 8.7108 8.7943 8.7943 8.8823 8.8823 9.2528 9.2528 9.6662 9.6662 11.2026 11.2026 11.2271 11.2271 12.5230 12.5230 13.2381 13.2381 14.3156 14.3156 15.6282 15.6282 15.9846 15.9846 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 0.1851 0.1851 0.0362 0.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3187 ( 3034 PWs) bands (ev): -0.8121 -0.8121 -0.6349 -0.6349 4.2224 4.2224 4.5909 4.5909 6.2703 6.2703 6.5459 6.5459 6.6191 6.6191 7.0545 7.0545 7.1404 7.1404 7.2456 7.2456 7.5275 7.5275 7.6145 7.6145 7.8204 7.8204 7.9251 7.9251 8.0809 8.0809 8.1310 8.1310 8.1815 8.1815 8.4405 8.4405 8.6226 8.6226 8.6521 8.6521 8.7231 8.7231 8.8182 8.8182 8.9644 8.9644 9.0698 9.0698 10.5490 10.5490 11.4656 11.4656 11.8328 11.8328 11.9845 11.9845 13.4087 13.4087 13.5783 13.5783 14.8948 14.8948 15.0928 15.0928 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 0.0000 0.0000 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 ( 3024 PWs) bands (ev): -0.5305 -0.5305 -0.5305 -0.5305 4.7139 4.7139 4.7139 4.7139 6.0510 6.0510 6.0510 6.0510 6.7160 6.7160 6.7160 6.7160 7.1502 7.1502 7.1502 7.1502 7.4066 7.4066 7.4066 7.4066 7.8052 7.8052 7.8052 7.8052 8.1454 8.1454 8.1454 8.1454 8.3336 8.3336 8.3336 8.3336 8.4080 8.4080 8.4080 8.4080 8.7067 8.7067 8.7067 8.7067 9.1970 9.1970 9.1970 9.1970 9.6102 9.6102 9.6102 9.6102 12.1922 12.1922 12.1922 12.1922 14.5469 14.5469 14.5469 14.5469 16.2144 16.2144 16.2144 16.2144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1594 ( 3050 PWs) bands (ev): -0.4791 -0.4791 -0.4791 -0.4791 4.1880 4.1880 4.1880 4.1880 6.3778 6.3778 6.3778 6.3778 6.7323 6.7323 6.7323 6.7323 7.2391 7.2391 7.2391 7.2391 7.4009 7.4009 7.4009 7.4009 7.8266 7.8266 7.8266 7.8266 8.1568 8.1568 8.1568 8.1568 8.3033 8.3033 8.3033 8.3033 8.4731 8.4731 8.4731 8.4731 8.7558 8.7558 8.7558 8.7558 9.0266 9.0266 9.0266 9.0266 10.2911 10.2911 10.2911 10.2911 12.3660 12.3660 12.3660 12.3660 14.0495 14.0495 14.0495 14.0495 15.4091 15.4091 15.4091 15.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3187 ( 3036 PWs) bands (ev): -0.4244 -0.4244 -0.4244 -0.4244 3.8195 3.8195 3.8195 3.8195 6.5144 6.5144 6.5144 6.5144 6.7501 6.7501 6.7501 6.7501 7.3083 7.3083 7.3083 7.3083 7.4070 7.4070 7.4070 7.4070 7.8476 7.8476 7.8476 7.8476 8.1672 8.1672 8.1672 8.1672 8.2694 8.2694 8.2694 8.2694 8.5690 8.5690 8.5690 8.5690 8.7825 8.7825 8.7825 8.7825 8.9143 8.9143 8.9143 8.9143 11.6120 11.6120 11.6120 11.6120 12.5258 12.5258 12.5258 12.5258 12.6060 12.6060 12.6060 12.6060 15.3432 15.3432 15.3432 15.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3029 PWs) bands (ev): -1.7165 -1.7165 -0.0880 -0.0880 4.6697 4.6697 6.0021 6.0021 6.3048 6.3048 6.3606 6.3606 6.6838 6.6838 6.9510 6.9510 7.0273 7.0273 7.2641 7.2641 7.4128 7.4128 7.6284 7.6284 7.8520 7.8520 7.9807 7.9807 8.0624 8.0624 8.3366 8.3366 8.3678 8.3678 8.4510 8.4510 8.5163 8.5163 8.6530 8.6530 8.7151 8.7151 8.8285 8.8285 8.8725 8.8725 8.9035 8.9035 9.2474 9.2474 10.3628 10.3628 11.1454 11.1454 11.2435 11.2435 14.4546 14.4546 14.6859 14.6859 15.1664 15.1664 16.9852 16.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9381 0.9381 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1594 ( 3032 PWs) bands (ev): -1.5293 -1.5293 -0.3822 -0.3822 4.6840 4.6840 5.7947 5.7947 6.3518 6.3518 6.4466 6.4466 6.6797 6.6797 7.0198 7.0198 7.0558 7.0558 7.4123 7.4123 7.4926 7.4926 7.5838 7.5838 7.7615 7.7615 7.9026 7.9026 8.0337 8.0337 8.2106 8.2106 8.3449 8.3449 8.4538 8.4538 8.5799 8.5799 8.6090 8.6090 8.7740 8.7740 8.8696 8.8696 9.0220 9.0220 9.1940 9.1940 9.5176 9.5176 9.9390 9.9390 10.8265 10.8265 12.0799 12.0799 13.9945 13.9945 14.7909 14.7909 15.7105 15.7105 15.9810 15.9810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3187 ( 3038 PWs) bands (ev): -1.1140 -1.1140 -0.9001 -0.9001 4.8599 4.8599 5.4239 5.4239 6.2940 6.2940 6.5844 6.5844 6.6460 6.6460 7.0197 7.0197 7.1114 7.1114 7.4438 7.4438 7.5073 7.5073 7.6905 7.6905 7.7877 7.7877 7.8046 7.8046 8.0543 8.0543 8.1366 8.1366 8.3240 8.3240 8.3960 8.3960 8.5975 8.5975 8.6087 8.6087 8.8002 8.8002 8.8885 8.8885 9.3584 9.3584 9.5334 9.5334 9.9540 9.9540 10.0536 10.0536 10.2183 10.2183 11.9241 11.9241 14.2172 14.2172 15.0367 15.0367 15.3049 15.3049 15.6519 15.6519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3028 PWs) bands (ev): -1.1192 -1.1192 -0.0288 -0.0288 5.1519 5.1519 5.3078 5.3078 5.3699 5.3699 6.5708 6.5708 6.7413 6.7413 6.8605 6.8605 7.0823 7.0823 7.1423 7.1423 7.3129 7.3129 7.5189 7.5189 7.8047 7.8047 7.9184 7.9184 8.0803 8.0803 8.1389 8.1389 8.2770 8.2770 8.3783 8.3783 8.4043 8.4043 8.6185 8.6185 8.7355 8.7355 8.7983 8.7983 8.9423 8.9423 9.0563 9.0563 9.7007 9.7007 9.7587 9.7587 10.4102 10.4102 11.1815 11.1815 14.0241 14.0241 15.0576 15.0576 15.5083 15.5083 16.1418 16.1419 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 0.5171 0.5171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1594 ( 3031 PWs) bands (ev): -0.9686 -0.9686 -0.1782 -0.1782 4.5186 4.5186 5.1073 5.1073 5.9489 5.9489 6.5733 6.5733 6.7010 6.7010 6.8274 6.8274 7.1019 7.1019 7.2397 7.2397 7.3730 7.3730 7.5596 7.5596 7.7242 7.7242 7.8568 7.8568 8.0348 8.0348 8.1286 8.1286 8.3591 8.3591 8.4116 8.4116 8.4732 8.4732 8.6374 8.6374 8.7477 8.7477 8.7905 8.7905 8.8866 8.8866 9.2562 9.2562 9.6995 9.6995 10.0269 10.0269 10.8876 10.8876 11.3388 11.3388 13.8543 13.8543 14.6397 14.6397 15.1308 15.1308 15.9316 15.9316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3187 ( 3038 PWs) bands (ev): -0.6613 -0.6613 -0.4892 -0.4892 4.3303 4.3303 4.8136 4.8136 6.3669 6.3669 6.3962 6.3962 6.5329 6.5329 6.8330 6.8330 7.1215 7.1215 7.3228 7.3228 7.4490 7.4490 7.6401 7.6401 7.7220 7.7220 7.7562 7.7562 8.0184 8.0184 8.1257 8.1257 8.3574 8.3574 8.4218 8.4218 8.5707 8.5707 8.6709 8.6709 8.7737 8.7737 8.7955 8.7955 8.9576 8.9576 9.0752 9.0752 10.2053 10.2053 10.4899 10.4899 10.7730 10.7730 12.2284 12.2284 13.2809 13.2809 13.4692 13.4692 15.3719 15.3719 15.5273 15.5273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3024 PWs) bands (ev): -0.3972 -0.3972 -0.3965 -0.3965 4.8030 4.8030 4.8070 4.8070 6.1285 6.1285 6.1430 6.1430 6.7663 6.7663 6.7747 6.7747 7.0993 7.0993 7.1545 7.1545 7.4646 7.4646 7.4708 7.4708 7.7914 7.7914 7.8101 7.8101 8.0394 8.0394 8.0922 8.0922 8.2647 8.2647 8.2846 8.2846 8.4872 8.4872 8.4880 8.4880 8.7174 8.7174 8.7367 8.7367 9.1255 9.1255 9.1572 9.1572 9.5700 9.5700 9.5865 9.5865 10.7205 10.7205 10.7270 10.7270 14.1323 14.1323 14.1794 14.1794 16.0451 16.0451 16.0757 16.0757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1594 ( 3046 PWs) bands (ev): -0.3519 -0.3519 -0.3510 -0.3510 4.3876 4.3876 4.3928 4.3928 6.3026 6.3026 6.3135 6.3135 6.7754 6.7754 6.7795 6.7795 7.1704 7.1704 7.2148 7.2148 7.4365 7.4365 7.4588 7.4588 7.7722 7.7722 7.7845 7.7845 8.0374 8.0374 8.1081 8.1081 8.3474 8.3474 8.3699 8.3699 8.5004 8.5004 8.5118 8.5118 8.7438 8.7438 8.7640 8.7640 8.9796 8.9796 8.9915 8.9915 10.1591 10.1591 10.1672 10.1672 10.9773 10.9773 10.9913 10.9913 13.4547 13.4547 13.4789 13.4789 15.8082 15.8082 15.8128 15.8128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3187 ( 3040 PWs) bands (ev): -0.3040 -0.3040 -0.3029 -0.3029 4.0694 4.0694 4.0752 4.0752 6.5145 6.5145 6.5265 6.5265 6.6109 6.6109 6.6195 6.6195 7.2174 7.2174 7.2794 7.2794 7.4344 7.4344 7.5066 7.5066 7.7484 7.7484 7.7640 7.7640 8.0502 8.0502 8.1136 8.1136 8.4113 8.4113 8.4329 8.4329 8.5460 8.5460 8.5482 8.5482 8.7269 8.7269 8.7791 8.7791 8.8775 8.8775 8.8933 8.8933 10.7466 10.7466 10.7485 10.7485 11.4278 11.4278 11.4434 11.4434 13.1561 13.1561 13.1982 13.1982 14.4651 14.4651 14.4823 14.4823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3017 PWs) bands (ev): -0.6226 -0.6226 0.0870 0.0870 5.0283 5.0283 5.2244 5.2244 5.8364 5.8364 6.1383 6.1383 6.9959 6.9959 7.0434 7.0434 7.1404 7.1404 7.1997 7.1997 7.2826 7.2826 7.4889 7.4889 7.8482 7.8482 7.8980 7.8980 8.0327 8.0327 8.0801 8.0801 8.1124 8.1124 8.2311 8.2311 8.3907 8.3907 8.6792 8.6792 8.7621 8.7621 8.8693 8.8693 8.9267 8.9267 9.0256 9.0256 9.2570 9.2570 9.7662 9.7662 9.8496 9.8496 9.9335 9.9335 12.1809 12.1809 13.5215 13.5215 14.2907 14.2907 15.8198 15.8198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1594 ( 3034 PWs) bands (ev): -0.5099 -0.5099 0.0087 0.0087 4.7624 4.7624 5.3599 5.3599 5.4260 5.4260 6.6649 6.6649 6.7087 6.7087 6.8100 6.8100 7.0363 7.0363 7.2710 7.2710 7.3938 7.3938 7.4888 7.4888 7.7125 7.7125 7.7586 7.7586 8.0069 8.0069 8.0986 8.0986 8.3013 8.3013 8.3562 8.3562 8.4557 8.4557 8.6511 8.6511 8.7356 8.7356 8.8123 8.8123 8.9103 8.9103 9.1925 9.1925 9.2848 9.2848 9.7576 9.7576 9.9279 9.9279 10.5068 10.5068 12.8865 12.8865 13.0825 13.0825 15.0139 15.0139 15.6974 15.6974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3187 ( 3046 PWs) bands (ev): -0.2992 -0.2992 -0.1689 -0.1689 4.5005 4.5005 5.3359 5.3359 5.5881 5.5881 6.3328 6.3328 6.5973 6.5973 6.7824 6.7824 7.0827 7.0827 7.2907 7.2907 7.4457 7.4457 7.5042 7.5042 7.5972 7.5972 7.7688 7.7688 8.0068 8.0068 8.0966 8.0966 8.4067 8.4067 8.4675 8.4675 8.4944 8.4944 8.6370 8.6370 8.7594 8.7594 8.7967 8.7967 8.9074 8.9074 9.0833 9.0833 9.2506 9.2506 9.7079 9.7079 10.3509 10.3509 11.2253 11.2253 13.0391 13.0391 13.5395 13.5395 14.7364 14.7364 16.1079 16.1079 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 0.0410 0.0410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3032 PWs) bands (ev): -0.0942 -0.0942 -0.0933 -0.0933 4.8518 4.8518 4.8580 4.8580 6.2877 6.2877 6.3063 6.3063 7.0187 7.0187 7.0344 7.0344 7.1061 7.1061 7.1659 7.1659 7.5859 7.5859 7.6013 7.6013 7.8184 7.8184 7.8230 7.8230 7.9597 7.9597 8.0140 8.0140 8.1273 8.1273 8.1538 8.1538 8.4986 8.4986 8.5010 8.5010 8.7753 8.7753 8.7822 8.7822 8.9498 8.9498 9.0266 9.0266 9.4063 9.4063 9.4720 9.4720 9.5285 9.5285 9.5570 9.5570 12.0521 12.0521 12.0979 12.0979 14.5972 14.5972 14.6084 14.6084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1594 ( 3026 PWs) bands (ev): -0.0640 -0.0640 -0.0630 -0.0630 4.8000 4.8000 4.8116 4.8116 6.1301 6.1301 6.1354 6.1354 6.8704 6.8704 6.8725 6.8725 7.1920 7.1920 7.2184 7.2184 7.4708 7.4708 7.4717 7.4717 7.7178 7.7178 7.7305 7.7305 8.0051 8.0051 8.0719 8.0719 8.2515 8.2515 8.2719 8.2719 8.5667 8.5667 8.5737 8.5737 8.7448 8.7448 8.7699 8.7699 8.8885 8.8885 8.9200 8.9200 9.4105 9.4105 9.4410 9.4410 9.9720 9.9720 10.0128 10.0128 12.3563 12.3563 12.3751 12.3751 15.4292 15.4292 15.4327 15.4327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3187 ( 3024 PWs) bands (ev): -0.0329 -0.0329 -0.0316 -0.0316 4.7197 4.7197 4.7362 4.7362 6.0636 6.0636 6.0912 6.0912 6.7005 6.7005 6.7254 6.7254 7.1158 7.1158 7.1478 7.1478 7.4724 7.4724 7.4922 7.4922 7.7072 7.7072 7.7105 7.7105 8.0218 8.0218 8.0757 8.0757 8.3953 8.3953 8.4199 8.4199 8.5544 8.5544 8.5933 8.5933 8.6795 8.6795 8.7347 8.7347 8.8523 8.8523 8.8608 8.8608 9.4488 9.4488 9.4807 9.4807 10.1251 10.1251 10.1470 10.1470 13.7782 13.7782 13.8216 13.8216 14.5847 14.5847 14.6255 14.6255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3036 PWs) bands (ev): 0.0820 0.0820 0.0820 0.0820 4.7665 4.7665 4.7665 4.7665 6.4349 6.4349 6.4349 6.4349 7.0470 7.0470 7.0470 7.0470 7.2907 7.2907 7.2907 7.2907 7.7855 7.7855 7.7855 7.7855 7.9059 7.9059 7.9059 7.9059 7.9452 7.9452 7.9452 7.9452 8.0789 8.0789 8.0789 8.0789 8.3489 8.3489 8.3489 8.3489 8.7662 8.7662 8.7662 8.7662 8.9970 8.9970 8.9970 8.9970 9.2292 9.2292 9.2292 9.2292 9.2566 9.2566 9.2566 9.2566 11.2251 11.2251 11.2251 11.2251 14.0205 14.0205 14.0205 14.0205 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 0.0415 0.0415 0.0415 0.0415 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1594 ( 3032 PWs) bands (ev): 0.1021 0.1021 0.1021 0.1021 4.9145 4.9145 4.9145 4.9145 6.4100 6.4100 6.4100 6.4100 6.5658 6.5658 6.5658 6.5658 7.4023 7.4023 7.4023 7.4023 7.4297 7.4297 7.4297 7.4297 7.7574 7.7574 7.7574 7.7574 8.0281 8.0281 8.0281 8.0281 8.1754 8.1754 8.1754 8.1754 8.5251 8.5251 8.5251 8.5251 8.7463 8.7463 8.7463 8.7463 8.8953 8.8953 8.8953 8.8953 9.0128 9.0128 9.0128 9.0128 9.5015 9.5015 9.5015 9.5015 12.3130 12.3130 12.3130 12.3130 14.7377 14.7377 14.7377 14.7377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3187 ( 3064 PWs) bands (ev): 0.1226 0.1226 0.1226 0.1226 5.1327 5.1327 5.1327 5.1327 6.1402 6.1402 6.1402 6.1402 6.3807 6.3807 6.3807 6.3807 7.1140 7.1140 7.1140 7.1140 7.4339 7.4339 7.4339 7.4339 7.7799 7.7799 7.7799 7.7799 8.0373 8.0373 8.0373 8.0373 8.3015 8.3015 8.3015 8.3015 8.5902 8.5902 8.5902 8.5902 8.6588 8.6588 8.6588 8.6588 8.8292 8.8292 8.8292 8.8292 8.9798 8.9798 8.9798 8.9798 9.5841 9.5841 9.5841 9.5841 14.2321 14.2321 14.2321 14.2321 15.5018 15.5018 15.5018 15.5018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1824 ev ! total energy = -531.84239879 Ry Harris-Foulkes estimate = -531.84239880 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -182.93012677 Ry hartree contribution = 162.39317339 Ry xc contribution = -201.61638698 Ry ewald contribution = -309.68887137 Ry smearing contrib. (-TS) = -0.00018706 Ry convergence has been achieved in 9 iterations Writing output data file Cu2As.save init_run : 1.15s CPU 1.23s WALL ( 1 calls) electrons : 28.28s CPU 28.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.97s CPU 1.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 23.75s CPU 24.23s WALL ( 10 calls) sum_band : 4.04s CPU 4.10s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.01s CPU 0.02s WALL ( 10 calls) newd : 0.48s CPU 0.49s WALL ( 10 calls) mix_rho : 0.02s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 630 calls) cegterg : 22.60s CPU 22.96s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.34s WALL ( 300 calls) addusdens : 0.16s CPU 0.16s WALL ( 10 calls) Called by *egterg: h_psi : 13.19s CPU 13.61s WALL ( 1073 calls) s_psi : 1.39s CPU 1.31s WALL ( 1073 calls) g_psi : 0.03s CPU 0.03s WALL ( 743 calls) cdiaghg : 6.55s CPU 6.61s WALL ( 1013 calls) cegterg:over : 0.82s CPU 0.84s WALL ( 743 calls) cegterg:upda : 0.56s CPU 0.57s WALL ( 743 calls) cegterg:last : 0.28s CPU 0.26s WALL ( 300 calls) cdiaghg:chol : 0.35s CPU 0.39s WALL ( 1013 calls) cdiaghg:inve : 0.20s CPU 0.22s WALL ( 1013 calls) cdiaghg:para : 0.38s CPU 0.40s WALL ( 2026 calls) Called by h_psi: h_psi:vloc : 10.20s CPU 10.52s WALL ( 1073 calls) h_psi:vnl : 2.97s CPU 3.05s WALL ( 1073 calls) add_vuspsi : 1.48s CPU 1.62s WALL ( 1073 calls) General routines calbec : 1.90s CPU 1.87s WALL ( 1373 calls) fft : 0.04s CPU 0.05s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 11.34s CPU 11.74s WALL ( 239756 calls) interpolate : 0.02s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 5.94s CPU 6.15s WALL ( 240140 calls) PWSCF : 31.90s CPU 33.82s WALL This run was terminated on: 20:36: 7 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=