Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:36:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 47 13 3719 2781 407 Max 58 48 14 3730 2814 412 Sum 2065 1711 475 133957 100691 14741 bravais-lattice index = 14 lattice parameter (alat) = 9.6149 a.u. unit-cell volume = 1358.9216 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.614926 celldm(2)= 1.000000 celldm(3)= 1.765330 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.765330 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.566466 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8826651 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8826651 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8826651 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8826651 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8826651 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8826651 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8826651 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8826651 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8826651 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8826651 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8826651 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8826651 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1888221), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1888221), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1888221), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1888221), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1888221), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1888221), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1888221), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 133957 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 100691 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 730, 76) NL pseudopotentials 0.62 Mb ( 365, 112) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3724) G-vector shells 0.01 Mb ( 1813) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.39 Mb ( 730, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.26 Mb ( 112, 2, 76) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 63.96179, renormalised to 64.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 27.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.04E-04, avg # of iterations = 1.5 total cpu time spent up to now is 11.2 secs total energy = -624.93325264 Ry Harris-Foulkes estimate = -625.22985896 Ry estimated scf accuracy < 0.44753839 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 3.4 total cpu time spent up to now is 15.6 secs total energy = -625.04191642 Ry Harris-Foulkes estimate = -625.18973074 Ry estimated scf accuracy < 0.29781744 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.4 secs total energy = -625.10143400 Ry Harris-Foulkes estimate = -625.10167877 Ry estimated scf accuracy < 0.00256605 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 7.1 total cpu time spent up to now is 24.8 secs total energy = -625.10170385 Ry Harris-Foulkes estimate = -625.10171682 Ry estimated scf accuracy < 0.00002547 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 4.1 total cpu time spent up to now is 30.3 secs total energy = -625.10171422 Ry Harris-Foulkes estimate = -625.10171363 Ry estimated scf accuracy < 0.00000121 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 2.0 total cpu time spent up to now is 34.4 secs total energy = -625.10171446 Ry Harris-Foulkes estimate = -625.10171438 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.1 total cpu time spent up to now is 38.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12633 PWs) bands (ev): -49.0473 -49.0473 -49.0421 -49.0421 -49.0416 -49.0416 -49.0364 -49.0364 -48.7549 -48.7549 -48.7548 -48.7548 -21.1151 -21.1151 -21.1026 -21.1026 -21.0932 -21.0932 -21.0759 -21.0759 -20.9424 -20.9424 -20.9422 -20.9422 -20.9311 -20.9311 -20.9242 -20.9242 -20.9104 -20.9104 -20.8993 -20.8993 -20.8927 -20.8927 -20.8772 -20.8772 -20.8202 -20.8202 -20.8187 -20.8187 -20.6522 -20.6522 -20.6506 -20.6506 -20.6114 -20.6114 -20.6112 -20.6112 -6.0856 -6.0856 -5.8905 -5.8905 0.6490 0.6490 2.6391 2.6391 2.6665 2.6665 2.8158 2.8158 2.8721 2.8721 2.9594 2.9594 3.0306 3.0306 4.9719 4.9719 7.0616 7.0616 7.2823 7.2823 7.2920 7.2920 7.3108 7.3108 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 0.9999 0.9999 0.9364 0.9364 0.0732 0.0732 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 0.1888 ( 12614 PWs) bands (ev): -49.0466 -49.0466 -49.0446 -49.0446 -49.0391 -49.0391 -49.0371 -49.0371 -48.7549 -48.7549 -48.7548 -48.7548 -21.1131 -21.1131 -21.1076 -21.1076 -21.0868 -21.0868 -21.0791 -21.0791 -20.9399 -20.9399 -20.9386 -20.9386 -20.9348 -20.9348 -20.9297 -20.9297 -20.9068 -20.9068 -20.9015 -20.9015 -20.8876 -20.8876 -20.8803 -20.8803 -20.8198 -20.8198 -20.8190 -20.8190 -20.6518 -20.6518 -20.6510 -20.6510 -20.6113 -20.6113 -20.6113 -20.6113 -6.0389 -6.0389 -5.9414 -5.9414 0.9377 0.9377 1.7267 1.7267 2.7002 2.7002 2.7699 2.7699 2.8510 2.8510 2.9228 2.9228 4.0723 4.0723 4.8326 4.8326 6.8622 6.8622 7.0044 7.0045 7.2979 7.2979 7.3063 7.3063 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 0.9954 0.9954 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 0.1925-0.0000 ( 12626 PWs) bands (ev): -49.0470 -49.0470 -49.0424 -49.0424 -49.0413 -49.0413 -49.0367 -49.0367 -48.7549 -48.7549 -48.7548 -48.7548 -21.1144 -21.1144 -21.1016 -21.1016 -21.0947 -21.0947 -21.0780 -21.0780 -20.9431 -20.9431 -20.9412 -20.9412 -20.9326 -20.9326 -20.9226 -20.9226 -20.9123 -20.9123 -20.9026 -20.9026 -20.8893 -20.8893 -20.8772 -20.8772 -20.8190 -20.8190 -20.8181 -20.8181 -20.6520 -20.6520 -20.6507 -20.6507 -20.6116 -20.6116 -20.6115 -20.6115 -6.0276 -6.0276 -5.8546 -5.8546 0.8150 0.8150 1.8522 1.8522 2.1326 2.1326 2.5867 2.5867 2.6758 2.6758 2.8566 2.8566 4.0711 4.0711 5.6668 5.6668 6.3659 6.3659 6.8022 6.8022 7.4876 7.4876 7.7315 7.8158 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 0.1925 0.1888 ( 12606 PWs) bands (ev): -49.0463 -49.0463 -49.0445 -49.0445 -49.0392 -49.0392 -49.0374 -49.0374 -48.7548 -48.7548 -48.7548 -48.7548 -21.1124 -21.1124 -21.1070 -21.1070 -21.0883 -21.0883 -21.0809 -21.0809 -20.9418 -20.9418 -20.9378 -20.9378 -20.9354 -20.9354 -20.9278 -20.9278 -20.9084 -20.9084 -20.9034 -20.9034 -20.8861 -20.8861 -20.8801 -20.8801 -20.8188 -20.8188 -20.8182 -20.8182 -20.6517 -20.6517 -20.6510 -20.6510 -20.6115 -20.6115 -20.6115 -20.6115 -5.9859 -5.9859 -5.8994 -5.8994 1.0312 1.0312 1.5478 1.5478 2.2075 2.2075 2.4689 2.4689 2.6571 2.6571 2.7772 2.7772 4.6029 4.6029 5.4023 5.4023 6.3221 6.3221 6.6322 6.6322 7.4787 7.4787 7.6484 7.6484 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 0.3849-0.0000 ( 12584 PWs) bands (ev): -49.0462 -49.0462 -49.0432 -49.0432 -49.0405 -49.0405 -49.0375 -49.0375 -48.7549 -48.7549 -48.7548 -48.7548 -21.1119 -21.1119 -21.1007 -21.1007 -21.0969 -21.0969 -21.0827 -21.0827 -20.9445 -20.9445 -20.9403 -20.9403 -20.9326 -20.9326 -20.9206 -20.9206 -20.9168 -20.9168 -20.9061 -20.9061 -20.8850 -20.8850 -20.8777 -20.8777 -20.8172 -20.8172 -20.8163 -20.8163 -20.6517 -20.6517 -20.6506 -20.6506 -20.6120 -20.6120 -20.6118 -20.6118 -5.8993 -5.8993 -5.7869 -5.7869 1.0553 1.0553 1.2605 1.2605 1.4078 1.4078 2.3572 2.3572 2.5257 2.5257 2.7138 2.7138 4.8646 4.8646 5.3185 5.3185 5.5291 5.5291 7.0001 7.0002 7.2701 7.3999 7.3999 8.0231 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 0.3849 0.1888 ( 12594 PWs) bands (ev): -49.0456 -49.0456 -49.0443 -49.0443 -49.0394 -49.0394 -49.0380 -49.0380 -48.7549 -48.7549 -48.7549 -48.7549 -21.1103 -21.1103 -21.1057 -21.1057 -21.0911 -21.0911 -21.0851 -21.0851 -20.9437 -20.9437 -20.9401 -20.9401 -20.9327 -20.9327 -20.9254 -20.9254 -20.9121 -20.9121 -20.9068 -20.9068 -20.8834 -20.8834 -20.8797 -20.8797 -20.8170 -20.8170 -20.8165 -20.8165 -20.6515 -20.6515 -20.6509 -20.6509 -20.6120 -20.6120 -20.6118 -20.6118 -5.8715 -5.8715 -5.8153 -5.8153 0.9717 0.9717 1.0885 1.0885 1.8407 1.8407 2.3826 2.3826 2.4542 2.4542 2.6159 2.6159 4.6415 4.6415 5.1131 5.1131 6.2255 6.2255 6.6263 6.6263 7.4950 7.4950 7.6385 7.6385 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 = 0.0000-0.5774 0.0000 ( 12566 PWs) bands (ev): -49.0455 -49.0455 -49.0437 -49.0437 -49.0398 -49.0398 -49.0381 -49.0381 -48.7549 -48.7549 -48.7548 -48.7548 -21.1097 -21.1097 -21.1033 -21.1033 -21.0951 -21.0951 -21.0859 -21.0859 -20.9452 -20.9452 -20.9408 -20.9408 -20.9306 -20.9306 -20.9201 -20.9201 -20.9198 -20.9198 -20.9073 -20.9073 -20.8829 -20.8829 -20.8784 -20.8784 -20.8162 -20.8162 -20.8156 -20.8156 -20.6515 -20.6515 -20.6507 -20.6507 -20.6123 -20.6123 -20.6119 -20.6119 -5.8210 -5.8210 -5.7627 -5.7627 0.7587 0.7587 1.1096 1.1096 1.7120 1.7120 2.2386 2.2386 2.2694 2.2694 2.6327 2.6327 4.9061 4.9061 5.0769 5.0769 5.3369 5.3369 7.0808 7.2271 7.2271 7.2953 7.2954 7.9252 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 = 0.0000-0.5774 0.1888 ( 12552 PWs) bands (ev): -49.0452 -49.0452 -49.0443 -49.0443 -49.0393 -49.0393 -49.0384 -49.0384 -48.7548 -48.7548 -48.7548 -48.7548 -21.1085 -21.1085 -21.1055 -21.1055 -21.0922 -21.0922 -21.0878 -21.0878 -20.9446 -20.9446 -20.9411 -20.9411 -20.9311 -20.9311 -20.9243 -20.9243 -20.9141 -20.9141 -20.9082 -20.9082 -20.8819 -20.8819 -20.8796 -20.8796 -20.8161 -20.8161 -20.8157 -20.8157 -20.6513 -20.6513 -20.6508 -20.6508 -20.6122 -20.6122 -20.6120 -20.6120 -5.8061 -5.8061 -5.7769 -5.7769 0.7430 0.7430 0.9019 0.9019 2.0183 2.0183 2.3355 2.3355 2.3802 2.3802 2.5455 2.5455 4.4032 4.4032 4.8409 4.8409 6.2978 6.2978 6.3838 6.3838 7.2657 7.2657 7.5045 7.5045 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 = 0.1667 0.2887-0.0000 ( 12581 PWs) bands (ev): -49.0464 -49.0464 -49.0429 -49.0429 -49.0407 -49.0407 -49.0372 -49.0372 -48.7549 -48.7549 -48.7548 -48.7548 -21.1127 -21.1127 -21.1005 -21.1005 -21.0968 -21.0968 -21.0814 -21.0814 -20.9456 -20.9456 -20.9388 -20.9388 -20.9328 -20.9328 -20.9209 -20.9209 -20.9156 -20.9156 -20.9057 -20.9057 -20.8862 -20.8862 -20.8773 -20.8773 -20.8176 -20.8176 -20.8167 -20.8167 -20.6518 -20.6518 -20.6506 -20.6506 -20.6119 -20.6119 -20.6117 -20.6117 -5.9339 -5.9339 -5.8027 -5.8027 1.1258 1.1258 1.3088 1.3088 1.5888 1.5888 2.3094 2.3094 2.5006 2.5006 2.6566 2.6566 4.8499 4.8499 5.5708 5.5708 6.4076 6.4076 6.4760 6.4760 6.9834 6.9834 7.4136 7.4136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.1888 ( 12595 PWs) bands (ev): -49.0458 -49.0458 -49.0443 -49.0443 -49.0393 -49.0393 -49.0378 -49.0378 -48.7549 -48.7549 -48.7548 -48.7548 -21.1109 -21.1109 -21.1060 -21.1060 -21.0904 -21.0904 -21.0840 -21.0840 -20.9445 -20.9445 -20.9381 -20.9381 -20.9338 -20.9338 -20.9254 -20.9254 -20.9118 -20.9118 -20.9055 -20.9055 -20.8845 -20.8845 -20.8795 -20.8795 -20.8176 -20.8176 -20.8168 -20.8168 -20.6516 -20.6516 -20.6509 -20.6509 -20.6119 -20.6119 -20.6117 -20.6117 -5.9017 -5.9017 -5.8361 -5.8361 1.0989 1.0989 1.2131 1.2131 1.9132 1.9132 2.2505 2.2505 2.4287 2.4287 2.5429 2.5429 4.9708 4.9708 5.4228 5.4228 6.4401 6.4401 6.4712 6.4712 7.2704 7.2704 7.4613 7.4613 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 = 0.1667 0.4811-0.0000 ( 12565 PWs) bands (ev): -49.0455 -49.0455 -49.0438 -49.0438 -49.0398 -49.0398 -49.0381 -49.0381 -48.7549 -48.7549 -48.7548 -48.7548 -21.1099 -21.1099 -21.1032 -21.1032 -21.0948 -21.0948 -21.0861 -21.0861 -20.9489 -20.9489 -20.9363 -20.9363 -20.9304 -20.9304 -20.9209 -20.9209 -20.9190 -20.9190 -20.9082 -20.9082 -20.8838 -20.8838 -20.8776 -20.8776 -20.8168 -20.8168 -20.8150 -20.8150 -20.6517 -20.6517 -20.6504 -20.6504 -20.6123 -20.6123 -20.6119 -20.6119 -5.8240 -5.8240 -5.7609 -5.7609 0.9323 0.9323 1.2465 1.2465 1.6472 1.6472 1.9143 1.9143 2.2336 2.2336 2.3830 2.3830 4.8521 4.8521 5.6001 5.6001 6.0364 6.0364 6.8576 6.8576 7.1800 7.1800 7.3788 7.3788 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 = 0.1667 0.4811 0.1888 ( 12570 PWs) bands (ev): -49.0452 -49.0452 -49.0443 -49.0443 -49.0393 -49.0393 -49.0385 -49.0385 -48.7549 -48.7549 -48.7548 -48.7548 -21.1086 -21.1086 -21.1054 -21.1054 -21.0920 -21.0920 -21.0879 -21.0879 -20.9477 -20.9477 -20.9373 -20.9373 -20.9327 -20.9327 -20.9221 -20.9221 -20.9158 -20.9158 -20.9077 -20.9077 -20.8834 -20.8834 -20.8786 -20.8786 -20.8166 -20.8166 -20.8152 -20.8152 -20.6516 -20.6516 -20.6506 -20.6506 -20.6122 -20.6122 -20.6120 -20.6120 -5.8080 -5.8080 -5.7764 -5.7764 0.9108 0.9108 1.0318 1.0318 1.8285 1.8285 2.0557 2.0557 2.1883 2.1883 2.4971 2.4971 4.8325 4.8325 5.2785 5.2785 6.1955 6.1955 6.6736 6.6736 6.9940 6.9940 7.2836 7.2836 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 = 0.3333 0.5774-0.0000 ( 12576 PWs) bands (ev): -49.0446 -49.0446 -49.0446 -49.0446 -49.0390 -49.0390 -49.0390 -49.0390 -48.7549 -48.7549 -48.7549 -48.7549 -21.1072 -21.1072 -21.1064 -21.1064 -21.0907 -21.0907 -21.0907 -21.0907 -20.9517 -20.9517 -20.9332 -20.9332 -20.9276 -20.9276 -20.9245 -20.9245 -20.9181 -20.9181 -20.9101 -20.9101 -20.8838 -20.8838 -20.8771 -20.8771 -20.8169 -20.8169 -20.8141 -20.8141 -20.6519 -20.6519 -20.6502 -20.6502 -20.6125 -20.6125 -20.6120 -20.6120 -5.7671 -5.7671 -5.7669 -5.7669 1.1301 1.1301 1.3181 1.3181 1.4096 1.4096 1.8065 1.8065 2.0745 2.0745 2.0825 2.0825 4.5549 4.5549 6.4229 6.4229 6.8807 6.8807 6.9629 6.9629 7.0118 7.0118 7.0228 7.0228 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 = 0.3333 0.5774 0.1888 ( 12612 PWs) bands (ev): -49.0446 -49.0446 -49.0446 -49.0446 -49.0390 -49.0390 -49.0390 -49.0390 -48.7549 -48.7549 -48.7549 -48.7549 -21.1072 -21.1072 -21.1061 -21.1061 -21.0912 -21.0912 -21.0907 -21.0907 -20.9501 -20.9501 -20.9351 -20.9351 -20.9332 -20.9332 -20.9196 -20.9196 -20.9177 -20.9177 -20.9090 -20.9090 -20.8840 -20.8840 -20.8779 -20.8779 -20.8167 -20.8167 -20.8144 -20.8144 -20.6518 -20.6518 -20.6504 -20.6504 -20.6125 -20.6125 -20.6121 -20.6121 -5.7665 -5.7665 -5.7663 -5.7663 1.1625 1.1625 1.2198 1.2198 1.2717 1.2717 1.5998 1.5998 2.3672 2.3672 2.3929 2.3929 5.0365 5.0365 5.8307 5.8307 5.8364 5.8364 5.9716 5.9716 7.6701 7.6701 7.7599 7.7599 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 2.9960 ev ! total energy = -625.10171447 Ry Harris-Foulkes estimate = -625.10171447 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -510.03855280 Ry hartree contribution = 267.94785487 Ry xc contribution = -111.88712179 Ry ewald contribution = -271.12388436 Ry smearing contrib. (-TS) = -0.00001039 Ry convergence has been achieved in 7 iterations Writing output data file Na3As.save init_run : 2.12s CPU 2.18s WALL ( 1 calls) electrons : 34.66s CPU 35.15s WALL ( 1 calls) Called by init_run: wfcinit : 1.23s CPU 1.27s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 29.74s CPU 30.11s WALL ( 8 calls) sum_band : 4.66s CPU 4.74s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.06s CPU 0.05s WALL ( 8 calls) newd : 0.12s CPU 0.14s WALL ( 8 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 238 calls) cegterg : 29.06s CPU 29.38s WALL ( 112 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.08s WALL ( 112 calls) addusdens : 0.13s CPU 0.14s WALL ( 8 calls) Called by *egterg: h_psi : 20.62s CPU 20.87s WALL ( 507 calls) s_psi : 0.72s CPU 0.70s WALL ( 507 calls) g_psi : 0.08s CPU 0.06s WALL ( 381 calls) cdiaghg : 4.41s CPU 4.52s WALL ( 479 calls) cegterg:over : 1.30s CPU 1.30s WALL ( 381 calls) cegterg:upda : 1.14s CPU 1.15s WALL ( 381 calls) cegterg:last : 0.45s CPU 0.43s WALL ( 112 calls) cdiaghg:chol : 0.26s CPU 0.27s WALL ( 479 calls) cdiaghg:inve : 0.16s CPU 0.17s WALL ( 479 calls) cdiaghg:para : 0.33s CPU 0.31s WALL ( 958 calls) Called by h_psi: h_psi:vloc : 19.13s CPU 19.26s WALL ( 507 calls) h_psi:vnl : 1.41s CPU 1.51s WALL ( 507 calls) add_vuspsi : 0.63s CPU 0.66s WALL ( 507 calls) General routines calbec : 1.09s CPU 1.15s WALL ( 619 calls) fft : 0.12s CPU 0.10s WALL ( 242 calls) ffts : 0.03s CPU 0.02s WALL ( 64 calls) fftw : 21.62s CPU 21.78s WALL ( 103640 calls) interpolate : 0.06s CPU 0.05s WALL ( 64 calls) Parallel routines fft_scatter : 6.17s CPU 6.22s WALL ( 103946 calls) PWSCF : 39.42s CPU 41.25s WALL This run was terminated on: 19:36:51 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=