Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:33: 0 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 59 49 14 1816 1358 211 Max 61 50 15 1818 1375 213 Sum 2149 1777 511 65427 49229 7631 bravais-lattice index = 14 lattice parameter (alat) = 9.7973 a.u. unit-cell volume = 664.9728 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 9.797297 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 In 13.00 114.81800 In( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 65427 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 49229 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 350, 52) NL pseudopotentials 0.26 Mb ( 175, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1817) G-vector shells 0.00 Mb ( 459) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 350, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.15 Mb ( 96, 2, 52) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 43.98155, renormalised to 44.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 32.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.52E-05, avg # of iterations = 4.5 total cpu time spent up to now is 12.9 secs total energy = -475.03464440 Ry Harris-Foulkes estimate = -475.04884897 Ry estimated scf accuracy < 0.03149854 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-05, avg # of iterations = 2.0 total cpu time spent up to now is 17.3 secs total energy = -475.03869911 Ry Harris-Foulkes estimate = -475.04040668 Ry estimated scf accuracy < 0.00323935 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-06, avg # of iterations = 3.1 total cpu time spent up to now is 22.7 secs total energy = -475.03950018 Ry Harris-Foulkes estimate = -475.03974983 Ry estimated scf accuracy < 0.00049077 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 2.0 total cpu time spent up to now is 27.3 secs total energy = -475.03961423 Ry Harris-Foulkes estimate = -475.03961902 Ry estimated scf accuracy < 0.00001476 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-08, avg # of iterations = 3.1 total cpu time spent up to now is 32.8 secs total energy = -475.03961876 Ry Harris-Foulkes estimate = -475.03961899 Ry estimated scf accuracy < 0.00000085 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 2.1 total cpu time spent up to now is 37.2 secs total energy = -475.03961895 Ry Harris-Foulkes estimate = -475.03961893 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-11, avg # of iterations = 3.4 total cpu time spent up to now is 42.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -45.6216 -45.6216 -45.6103 -45.6103 -17.6961 -17.6961 -17.6502 -17.6502 -17.5186 -17.5186 -17.5186 -17.5186 -17.4717 -17.4717 -17.4717 -17.4717 -7.7208 -7.7208 -7.7208 -7.7208 -7.6689 -7.6689 -7.6689 -7.6689 -6.9587 -6.9587 -6.8327 -6.8327 -6.8327 -6.8327 -6.7810 -6.7810 -6.7810 -6.7810 -6.7149 -6.7149 -0.6819 -0.6819 6.7849 6.7849 7.7208 7.7208 8.1384 8.1384 8.1384 8.1384 8.6562 8.6562 8.9220 8.9220 8.9220 8.9220 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 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 0.2041 ( 6129 PWs) bands (ev): -45.6210 -45.6210 -45.6108 -45.6108 -17.6943 -17.6943 -17.6536 -17.6536 -17.5198 -17.5198 -17.5145 -17.5145 -17.4742 -17.4742 -17.4701 -17.4701 -7.7228 -7.7228 -7.7173 -7.7173 -7.6719 -7.6719 -7.6659 -7.6659 -6.9490 -6.9490 -6.8497 -6.8497 -6.8391 -6.8391 -6.7727 -6.7727 -6.7684 -6.7684 -6.7196 -6.7196 -0.4606 -0.4606 5.3596 5.3596 7.3764 7.3764 7.5661 7.5661 7.6391 7.6391 9.2936 9.2936 9.4892 9.4892 10.0233 10.0233 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 0.6883 0.6883 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 0.4082 ( 6177 PWs) bands (ev): -45.6197 -45.6197 -45.6122 -45.6122 -17.6906 -17.6906 -17.6613 -17.6613 -17.5229 -17.5229 -17.5054 -17.5054 -17.4809 -17.4809 -17.4675 -17.4675 -7.7261 -7.7261 -7.7086 -7.7086 -7.6796 -7.6796 -7.6608 -7.6608 -6.9269 -6.9269 -6.8759 -6.8759 -6.8484 -6.8484 -6.7594 -6.7594 -6.7525 -6.7525 -6.7307 -6.7307 0.1600 0.1600 3.5163 3.5163 6.9116 6.9116 7.1295 7.1295 7.1702 7.1702 9.4515 9.4515 9.5721 9.5721 11.1613 11.1613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 6164 PWs) bands (ev): -45.6188 -45.6188 -45.6130 -45.6130 -17.6877 -17.6877 -17.6660 -17.6660 -17.5242 -17.5242 -17.4980 -17.4980 -17.4869 -17.4869 -17.4662 -17.4662 -7.7274 -7.7274 -7.7017 -7.7017 -7.6860 -7.6860 -7.6586 -7.6586 -6.9107 -6.9107 -6.8916 -6.8916 -6.8521 -6.8521 -6.7537 -6.7537 -6.7450 -6.7450 -6.7386 -6.7386 0.7298 0.7298 2.5133 2.5133 6.7490 6.7490 6.9806 6.9806 7.0088 7.0088 9.3348 9.3348 9.4224 9.4224 10.9538 10.9538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 6129 PWs) bands (ev): -45.6210 -45.6210 -45.6108 -45.6108 -17.6943 -17.6943 -17.6536 -17.6536 -17.5198 -17.5198 -17.5145 -17.5145 -17.4742 -17.4742 -17.4701 -17.4701 -7.7228 -7.7228 -7.7173 -7.7173 -7.6719 -7.6719 -7.6659 -7.6659 -6.9490 -6.9490 -6.8497 -6.8497 -6.8391 -6.8391 -6.7727 -6.7727 -6.7684 -6.7684 -6.7196 -6.7196 -0.4606 -0.4606 5.3596 5.3596 7.3764 7.3764 7.5661 7.5661 7.6391 7.6391 9.2936 9.2936 9.4892 9.4892 10.0233 10.0233 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 0.6883 0.6883 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 0.1361 ( 6162 PWs) bands (ev): -45.6208 -45.6208 -45.6110 -45.6110 -17.6939 -17.6939 -17.6549 -17.6549 -17.5177 -17.5177 -17.5164 -17.5164 -17.4727 -17.4727 -17.4717 -17.4717 -7.7216 -7.7216 -7.7183 -7.7183 -7.6715 -7.6715 -7.6662 -7.6662 -6.9455 -6.9455 -6.8558 -6.8558 -6.8387 -6.8387 -6.7693 -6.7693 -6.7689 -6.7689 -6.7196 -6.7196 -0.3857 -0.3857 5.3368 5.3368 6.8363 6.8363 6.9116 6.9116 7.9854 7.9854 9.0465 9.0465 10.3137 10.3137 10.3603 10.3603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 6171 PWs) bands (ev): -45.6196 -45.6196 -45.6122 -45.6122 -17.6906 -17.6906 -17.6613 -17.6613 -17.5209 -17.5209 -17.5089 -17.5089 -17.4780 -17.4780 -17.4688 -17.4688 -7.7246 -7.7246 -7.7118 -7.7118 -7.6776 -7.6776 -7.6615 -7.6615 -6.9276 -6.9276 -6.8749 -6.8749 -6.8445 -6.8445 -6.7734 -6.7734 -6.7520 -6.7520 -6.7216 -6.7216 0.1118 0.1118 3.9743 3.9743 6.0005 6.0005 6.4635 6.4635 8.2013 8.2013 9.0687 9.0687 10.1650 10.1650 10.7001 10.7001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 6168 PWs) bands (ev): -45.6184 -45.6184 -45.6134 -45.6134 -17.6866 -17.6866 -17.6676 -17.6676 -17.5236 -17.5236 -17.4987 -17.4987 -17.4865 -17.4865 -17.4663 -17.4663 -7.7272 -7.7272 -7.7030 -7.7030 -7.6863 -7.6863 -7.6571 -7.6571 -6.9133 -6.9133 -6.8843 -6.8843 -6.8485 -6.8485 -6.7804 -6.7804 -6.7476 -6.7476 -6.7170 -6.7170 0.8262 0.8262 2.6879 2.6879 5.4135 5.4135 6.4358 6.4358 8.0316 8.0316 9.4726 9.4726 10.2395 10.2395 11.1415 11.1415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 6149 PWs) bands (ev): -45.6187 -45.6187 -45.6131 -45.6131 -17.6878 -17.6878 -17.6658 -17.6658 -17.5235 -17.5235 -17.5002 -17.5002 -17.4852 -17.4852 -17.4664 -17.4664 -7.7273 -7.7273 -7.7040 -7.7040 -7.6854 -7.6854 -7.6572 -7.6572 -6.9172 -6.9172 -6.8827 -6.8827 -6.8455 -6.8455 -6.7817 -6.7817 -6.7462 -6.7462 -6.7187 -6.7187 0.5988 0.5988 3.0452 3.0452 5.2777 5.2777 6.8080 6.8080 8.1064 8.1064 9.6590 9.6590 9.9049 9.9049 11.4904 11.4904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 6145 PWs) bands (ev): -45.6201 -45.6201 -45.6117 -45.6117 -17.6920 -17.6920 -17.6585 -17.6585 -17.5214 -17.5214 -17.5096 -17.5096 -17.4776 -17.4776 -17.4686 -17.4686 -7.7249 -7.7249 -7.7125 -7.7125 -7.6770 -7.6770 -7.6618 -7.6618 -6.9352 -6.9352 -6.8683 -6.8683 -6.8409 -6.8409 -6.7761 -6.7761 -6.7518 -6.7518 -6.7232 -6.7232 -0.1010 -0.1010 4.4178 4.4178 5.8264 5.8264 7.4299 7.4299 8.2490 8.2490 9.4538 9.4538 9.7742 9.7742 10.3711 10.3711 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 0.0417 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 6177 PWs) bands (ev): -45.6197 -45.6197 -45.6122 -45.6122 -17.6906 -17.6906 -17.6613 -17.6613 -17.5229 -17.5229 -17.5054 -17.5054 -17.4809 -17.4809 -17.4675 -17.4675 -7.7261 -7.7261 -7.7086 -7.7086 -7.6796 -7.6796 -7.6608 -7.6608 -6.9269 -6.9269 -6.8759 -6.8759 -6.8484 -6.8484 -6.7594 -6.7594 -6.7525 -6.7525 -6.7307 -6.7307 0.1600 0.1600 3.5163 3.5163 6.9116 6.9116 7.1295 7.1295 7.1702 7.1702 9.4515 9.4515 9.5721 9.5721 11.1613 11.1613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 6171 PWs) bands (ev): -45.6196 -45.6196 -45.6122 -45.6122 -17.6906 -17.6906 -17.6613 -17.6613 -17.5209 -17.5209 -17.5089 -17.5089 -17.4780 -17.4780 -17.4688 -17.4688 -7.7246 -7.7246 -7.7118 -7.7118 -7.6776 -7.6776 -7.6615 -7.6615 -6.9276 -6.9276 -6.8749 -6.8749 -6.8445 -6.8445 -6.7734 -6.7734 -6.7520 -6.7520 -6.7216 -6.7216 0.1118 0.1118 3.9743 3.9743 6.0005 6.0005 6.4635 6.4635 8.2013 8.2013 9.0687 9.0687 10.1650 10.1650 10.7001 10.7001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 6182 PWs) bands (ev): -45.6187 -45.6187 -45.6131 -45.6131 -17.6878 -17.6878 -17.6659 -17.6659 -17.5158 -17.5158 -17.5134 -17.5134 -17.4741 -17.4741 -17.4723 -17.4723 -7.7211 -7.7211 -7.7149 -7.7149 -7.6744 -7.6744 -7.6645 -7.6645 -6.9151 -6.9151 -6.8843 -6.8843 -6.8462 -6.8462 -6.7836 -6.7836 -6.7436 -6.7436 -6.7189 -6.7189 0.4777 0.4777 3.5069 3.5069 5.9523 5.9523 5.9795 5.9795 7.2864 7.2864 8.0728 8.0728 12.0097 12.0098 12.2286 12.2286 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 6158 PWs) bands (ev): -45.6173 -45.6173 -45.6145 -45.6145 -17.6832 -17.6832 -17.6721 -17.6721 -17.5202 -17.5202 -17.5049 -17.5049 -17.4807 -17.4807 -17.4683 -17.4683 -7.7238 -7.7238 -7.7098 -7.7098 -7.6800 -7.6800 -7.6600 -7.6600 -6.9102 -6.9102 -6.8826 -6.8826 -6.8412 -6.8412 -6.8039 -6.8039 -6.7417 -6.7417 -6.7100 -6.7100 1.1760 1.1760 2.5784 2.5784 5.0351 5.0351 5.8689 5.8689 7.5117 7.5117 8.6589 8.6589 11.6741 11.6741 12.0307 12.0307 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 6135 PWs) bands (ev): -45.6173 -45.6173 -45.6145 -45.6145 -17.6834 -17.6834 -17.6718 -17.6718 -17.5232 -17.5232 -17.4953 -17.4953 -17.4894 -17.4894 -17.4660 -17.4660 -7.7270 -7.7270 -7.7035 -7.7035 -7.6871 -7.6871 -7.6554 -7.6554 -6.9146 -6.9146 -6.8755 -6.8755 -6.8388 -6.8388 -6.8089 -6.8089 -6.7470 -6.7470 -6.7051 -6.7051 1.2832 1.2832 2.4792 2.4792 4.4949 4.4949 6.1901 6.1901 7.7637 7.7637 10.5767 10.5767 11.1285 11.1285 11.2646 11.2646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 6149 PWs) bands (ev): -45.6187 -45.6187 -45.6131 -45.6131 -17.6878 -17.6878 -17.6658 -17.6658 -17.5235 -17.5235 -17.5002 -17.5002 -17.4852 -17.4852 -17.4664 -17.4664 -7.7273 -7.7273 -7.7040 -7.7040 -7.6854 -7.6854 -7.6572 -7.6572 -6.9172 -6.9172 -6.8827 -6.8827 -6.8455 -6.8455 -6.7817 -6.7817 -6.7462 -6.7462 -6.7187 -6.7187 0.5988 0.5988 3.0452 3.0452 5.2777 5.2777 6.8080 6.8080 8.1064 8.1064 9.6590 9.6590 9.9049 9.9049 11.4904 11.4904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 6164 PWs) bands (ev): -45.6188 -45.6188 -45.6130 -45.6130 -17.6877 -17.6877 -17.6660 -17.6660 -17.5242 -17.5242 -17.4980 -17.4980 -17.4869 -17.4869 -17.4662 -17.4662 -7.7274 -7.7274 -7.7017 -7.7017 -7.6860 -7.6860 -7.6586 -7.6586 -6.9107 -6.9107 -6.8916 -6.8916 -6.8521 -6.8521 -6.7537 -6.7537 -6.7450 -6.7450 -6.7386 -6.7386 0.7298 0.7298 2.5133 2.5133 6.7490 6.7490 6.9806 6.9806 7.0088 7.0088 9.3348 9.3348 9.4224 9.4224 10.9538 10.9538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 6168 PWs) bands (ev): -45.6184 -45.6184 -45.6134 -45.6134 -17.6866 -17.6866 -17.6676 -17.6676 -17.5236 -17.5236 -17.4987 -17.4987 -17.4865 -17.4865 -17.4663 -17.4663 -7.7272 -7.7272 -7.7030 -7.7030 -7.6863 -7.6863 -7.6571 -7.6571 -6.9133 -6.9133 -6.8843 -6.8843 -6.8485 -6.8485 -6.7804 -6.7804 -6.7476 -6.7476 -6.7170 -6.7170 0.8262 0.8262 2.6879 2.6879 5.4135 5.4135 6.4358 6.4358 8.0316 8.0316 9.4726 9.4726 10.2395 10.2395 11.1415 11.1415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 6158 PWs) bands (ev): -45.6173 -45.6173 -45.6145 -45.6145 -17.6832 -17.6832 -17.6721 -17.6721 -17.5202 -17.5202 -17.5049 -17.5049 -17.4807 -17.4807 -17.4683 -17.4683 -7.7238 -7.7238 -7.7098 -7.7098 -7.6800 -7.6800 -7.6600 -7.6600 -6.9102 -6.9102 -6.8826 -6.8826 -6.8412 -6.8412 -6.8039 -6.8039 -6.7417 -6.7417 -6.7100 -6.7100 1.1760 1.1760 2.5784 2.5784 5.0351 5.0351 5.8689 5.8689 7.5117 7.5117 8.6589 8.6589 11.6741 11.6741 12.0307 12.0307 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 6130 PWs) bands (ev): -45.6159 -45.6159 -45.6159 -45.6159 -17.6778 -17.6778 -17.6778 -17.6778 -17.5133 -17.5133 -17.5133 -17.5133 -17.4734 -17.4734 -17.4734 -17.4734 -7.7172 -7.7172 -7.7172 -7.7172 -7.6697 -7.6697 -7.6697 -7.6697 -6.8975 -6.8975 -6.8975 -6.8975 -6.8239 -6.8239 -6.8239 -6.8239 -6.7230 -6.7230 -6.7230 -6.7230 1.8250 1.8250 1.8250 1.8250 5.6528 5.6528 5.6528 5.6528 7.2922 7.2922 7.2922 7.2922 13.3837 13.3837 13.3837 13.3837 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 0.9991 0.9991 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 6171 PWs) bands (ev): -45.6196 -45.6196 -45.6122 -45.6122 -17.6906 -17.6906 -17.6613 -17.6613 -17.5209 -17.5209 -17.5089 -17.5089 -17.4780 -17.4780 -17.4688 -17.4688 -7.7246 -7.7246 -7.7118 -7.7118 -7.6776 -7.6776 -7.6615 -7.6615 -6.9276 -6.9276 -6.8749 -6.8749 -6.8445 -6.8445 -6.7734 -6.7734 -6.7520 -6.7520 -6.7216 -6.7216 0.1118 0.1118 3.9743 3.9743 6.0005 6.0005 6.4635 6.4635 8.2013 8.2013 9.0687 9.0687 10.1650 10.1650 10.7001 10.7001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6145 PWs) bands (ev): -45.6201 -45.6201 -45.6117 -45.6117 -17.6920 -17.6920 -17.6585 -17.6585 -17.5214 -17.5214 -17.5096 -17.5096 -17.4776 -17.4776 -17.4686 -17.4686 -7.7249 -7.7249 -7.7125 -7.7125 -7.6770 -7.6770 -7.6618 -7.6618 -6.9352 -6.9352 -6.8683 -6.8683 -6.8409 -6.8409 -6.7761 -6.7761 -6.7518 -6.7518 -6.7232 -6.7232 -0.1010 -0.1010 4.4178 4.4178 5.8264 5.8264 7.4299 7.4299 8.2490 8.2490 9.4538 9.4538 9.7742 9.7742 10.3711 10.3711 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 0.0417 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 6151 PWs) bands (ev): -45.6183 -45.6183 -45.6134 -45.6134 -17.6866 -17.6866 -17.6675 -17.6675 -17.5221 -17.5221 -17.5028 -17.5028 -17.4828 -17.4828 -17.4672 -17.4672 -7.7259 -7.7259 -7.7072 -7.7072 -7.6829 -7.6829 -7.6578 -7.6578 -6.9154 -6.9154 -6.8813 -6.8813 -6.8436 -6.8436 -6.7915 -6.7915 -6.7474 -6.7474 -6.7120 -6.7120 0.7095 0.7095 3.1554 3.1554 5.0383 5.0383 6.0059 6.0059 8.8437 8.8437 9.0074 9.0074 9.8315 9.8315 11.8964 11.8964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 6168 PWs) bands (ev): -45.6173 -45.6173 -45.6145 -45.6145 -17.6834 -17.6834 -17.6719 -17.6719 -17.5233 -17.5233 -17.4954 -17.4954 -17.4895 -17.4895 -17.4661 -17.4661 -7.7269 -7.7269 -7.7042 -7.7042 -7.6865 -7.6865 -7.6555 -7.6555 -6.9146 -6.9146 -6.8747 -6.8747 -6.8422 -6.8422 -6.8051 -6.8051 -6.7489 -6.7489 -6.7045 -6.7045 1.2882 1.2882 2.4510 2.4510 4.7157 4.7157 5.6807 5.6807 8.9235 8.9235 9.3454 9.3454 10.7816 10.7816 11.0381 11.0381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 6168 PWs) bands (ev): -45.6184 -45.6184 -45.6134 -45.6134 -17.6866 -17.6866 -17.6676 -17.6676 -17.5236 -17.5236 -17.4987 -17.4987 -17.4865 -17.4865 -17.4663 -17.4663 -7.7272 -7.7272 -7.7030 -7.7030 -7.6863 -7.6863 -7.6571 -7.6571 -6.9133 -6.9133 -6.8843 -6.8843 -6.8485 -6.8485 -6.7804 -6.7804 -6.7476 -6.7476 -6.7170 -6.7170 0.8262 0.8262 2.6879 2.6879 5.4135 5.4135 6.4358 6.4358 8.0316 8.0316 9.4726 9.4726 10.2395 10.2395 11.1415 11.1415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 6149 PWs) bands (ev): -45.6187 -45.6187 -45.6131 -45.6131 -17.6878 -17.6878 -17.6658 -17.6658 -17.5235 -17.5235 -17.5002 -17.5002 -17.4852 -17.4852 -17.4664 -17.4664 -7.7273 -7.7273 -7.7040 -7.7040 -7.6854 -7.6854 -7.6572 -7.6572 -6.9172 -6.9172 -6.8827 -6.8827 -6.8455 -6.8455 -6.7817 -6.7817 -6.7462 -6.7462 -6.7187 -6.7187 0.5988 0.5988 3.0452 3.0452 5.2777 5.2777 6.8080 6.8080 8.1064 8.1064 9.6590 9.6590 9.9049 9.9049 11.4904 11.4904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 6151 PWs) bands (ev): -45.6183 -45.6183 -45.6134 -45.6134 -17.6866 -17.6866 -17.6675 -17.6675 -17.5221 -17.5221 -17.5028 -17.5028 -17.4828 -17.4828 -17.4672 -17.4672 -7.7259 -7.7259 -7.7072 -7.7072 -7.6829 -7.6829 -7.6578 -7.6578 -6.9154 -6.9154 -6.8813 -6.8813 -6.8436 -6.8436 -6.7915 -6.7915 -6.7474 -6.7474 -6.7120 -6.7120 0.7095 0.7095 3.1554 3.1554 5.0383 5.0383 6.0059 6.0059 8.8437 8.8437 9.0074 9.0074 9.8315 9.8315 11.8964 11.8964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 6158 PWs) bands (ev): -45.6173 -45.6173 -45.6145 -45.6145 -17.6832 -17.6832 -17.6721 -17.6721 -17.5202 -17.5202 -17.5049 -17.5049 -17.4807 -17.4807 -17.4683 -17.4683 -7.7238 -7.7238 -7.7098 -7.7098 -7.6800 -7.6800 -7.6600 -7.6600 -6.9102 -6.9102 -6.8826 -6.8826 -6.8412 -6.8412 -6.8039 -6.8039 -6.7417 -6.7417 -6.7100 -6.7100 1.1760 1.1760 2.5784 2.5784 5.0351 5.0351 5.8689 5.8689 7.5117 7.5117 8.6589 8.6589 11.6741 11.6741 12.0307 12.0307 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 6156 PWs) bands (ev): -45.6159 -45.6159 -45.6159 -45.6159 -17.6797 -17.6797 -17.6761 -17.6761 -17.5217 -17.5217 -17.5004 -17.5004 -17.4846 -17.4846 -17.4671 -17.4671 -7.7248 -7.7248 -7.7085 -7.7085 -7.6823 -7.6823 -7.6575 -7.6575 -6.9133 -6.9133 -6.8741 -6.8741 -6.8327 -6.8327 -6.8203 -6.8203 -6.7459 -6.7459 -6.7029 -6.7029 1.8743 1.8743 1.8974 1.8974 5.0059 5.0059 5.0913 5.0913 8.6564 8.6564 8.7356 8.7356 11.2420 11.2420 11.3099 11.3099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 6168 PWs) bands (ev): -45.6173 -45.6173 -45.6145 -45.6145 -17.6834 -17.6834 -17.6719 -17.6719 -17.5233 -17.5233 -17.4954 -17.4954 -17.4895 -17.4895 -17.4661 -17.4661 -7.7269 -7.7269 -7.7042 -7.7042 -7.6865 -7.6865 -7.6555 -7.6555 -6.9146 -6.9146 -6.8747 -6.8747 -6.8422 -6.8422 -6.8051 -6.8051 -6.7489 -6.7489 -6.7045 -6.7045 1.2882 1.2882 2.4510 2.4510 4.7157 4.7157 5.6807 5.6807 8.9235 8.9235 9.3454 9.3454 10.7816 10.7816 11.0381 11.0381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 6135 PWs) bands (ev): -45.6173 -45.6173 -45.6145 -45.6145 -17.6834 -17.6834 -17.6718 -17.6718 -17.5232 -17.5232 -17.4953 -17.4953 -17.4894 -17.4894 -17.4660 -17.4660 -7.7270 -7.7270 -7.7035 -7.7035 -7.6871 -7.6871 -7.6554 -7.6554 -6.9146 -6.9146 -6.8755 -6.8755 -6.8388 -6.8388 -6.8089 -6.8089 -6.7469 -6.7469 -6.7051 -6.7051 1.2832 1.2832 2.4792 2.4792 4.4949 4.4949 6.1901 6.1901 7.7637 7.7637 10.5767 10.5767 11.1285 11.1285 11.2646 11.2646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 6168 PWs) bands (ev): -45.6173 -45.6173 -45.6145 -45.6145 -17.6834 -17.6834 -17.6719 -17.6719 -17.5233 -17.5233 -17.4954 -17.4954 -17.4895 -17.4895 -17.4661 -17.4661 -7.7269 -7.7269 -7.7042 -7.7042 -7.6865 -7.6865 -7.6555 -7.6555 -6.9146 -6.9146 -6.8747 -6.8747 -6.8422 -6.8422 -6.8051 -6.8051 -6.7489 -6.7489 -6.7045 -6.7045 1.2882 1.2882 2.4510 2.4510 4.7157 4.7157 5.6807 5.6807 8.9235 8.9235 9.3454 9.3454 10.7816 10.7816 11.0381 11.0381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3872 ev ! total energy = -475.03961895 Ry Harris-Foulkes estimate = -475.03961895 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -239.10085624 Ry hartree contribution = 144.32480080 Ry xc contribution = -121.97562982 Ry ewald contribution = -258.28786757 Ry smearing contrib. (-TS) = -0.00006613 Ry convergence has been achieved in 7 iterations Writing output data file NaIn.save init_run : 1.69s CPU 1.77s WALL ( 1 calls) electrons : 38.70s CPU 39.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.43s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.89s CPU 33.36s WALL ( 8 calls) sum_band : 5.42s CPU 5.51s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.04s WALL ( 8 calls) newd : 0.32s CPU 0.34s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 544 calls) cegterg : 31.80s CPU 32.16s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.59s WALL ( 256 calls) addusdens : 0.20s CPU 0.21s WALL ( 8 calls) Called by *egterg: h_psi : 24.08s CPU 24.35s WALL ( 1042 calls) s_psi : 0.98s CPU 0.97s WALL ( 1042 calls) g_psi : 0.04s CPU 0.05s WALL ( 754 calls) cdiaghg : 5.12s CPU 5.22s WALL ( 978 calls) cegterg:over : 0.78s CPU 0.86s WALL ( 754 calls) cegterg:upda : 0.81s CPU 0.77s WALL ( 754 calls) cegterg:last : 0.24s CPU 0.28s WALL ( 256 calls) cdiaghg:chol : 0.32s CPU 0.31s WALL ( 978 calls) cdiaghg:inve : 0.16s CPU 0.19s WALL ( 978 calls) cdiaghg:para : 0.23s CPU 0.29s WALL ( 1956 calls) Called by h_psi: h_psi:vloc : 22.38s CPU 22.61s WALL ( 1042 calls) h_psi:vnl : 1.62s CPU 1.66s WALL ( 1042 calls) add_vuspsi : 0.81s CPU 0.78s WALL ( 1042 calls) General routines calbec : 1.04s CPU 1.12s WALL ( 1298 calls) fft : 0.09s CPU 0.08s WALL ( 242 calls) ffts : 0.01s CPU 0.02s WALL ( 64 calls) fftw : 25.13s CPU 25.34s WALL ( 173064 calls) interpolate : 0.04s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 8.06s CPU 8.01s WALL ( 173370 calls) PWSCF : 43.33s CPU 45.07s WALL This run was terminated on: 19:33:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=