Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 6: 2 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 25 18 5 2133 1306 203 Max 26 19 6 2154 1341 214 Sum 931 673 199 77243 47469 7527 bravais-lattice index = 14 lattice parameter (alat) = 7.1207 a.u. unit-cell volume = 1054.1246 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 7.120676 celldm(2)= 1.000000 celldm(3)= 3.371301 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 3.371301 ) 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 0.296621 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) As 5.00 74.92160 As( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0988738), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0988738), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0988738), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0988738), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0988738), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0988738), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0988738), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0988738), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0988738), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0988738), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0988738), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0988738), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0988738), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0988738), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0988738), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 77243 G-vectors FFT dimensions: ( 40, 40, 125) Smooth grid: 47469 G-vectors FFT dimensions: ( 32, 32, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 350, 82) NL pseudopotentials 0.51 Mb ( 175, 192) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2154) G-vector shells 0.01 Mb ( 1027) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.75 Mb ( 350, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 67.99184, renormalised to 68.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 33.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.2 secs total energy = -582.98698843 Ry Harris-Foulkes estimate = -583.16113711 Ry estimated scf accuracy < 0.26895437 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 3.2 total cpu time spent up to now is 17.0 secs total energy = -583.04893704 Ry Harris-Foulkes estimate = -583.12262366 Ry estimated scf accuracy < 0.12748494 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 2.9 total cpu time spent up to now is 21.8 secs total energy = -583.08030354 Ry Harris-Foulkes estimate = -583.08087005 Ry estimated scf accuracy < 0.00244258 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 9.5 total cpu time spent up to now is 31.5 secs total energy = -583.08088856 Ry Harris-Foulkes estimate = -583.08091886 Ry estimated scf accuracy < 0.00007053 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 4.0 total cpu time spent up to now is 37.6 secs total energy = -583.08085019 Ry Harris-Foulkes estimate = -583.08097450 Ry estimated scf accuracy < 0.00095773 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 3.5 total cpu time spent up to now is 42.4 secs total energy = -583.08091036 Ry Harris-Foulkes estimate = -583.08093084 Ry estimated scf accuracy < 0.00013286 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 2.2 total cpu time spent up to now is 46.4 secs total energy = -583.08092066 Ry Harris-Foulkes estimate = -583.08092122 Ry estimated scf accuracy < 0.00000175 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 3.1 total cpu time spent up to now is 51.2 secs total energy = -583.08092110 Ry Harris-Foulkes estimate = -583.08092111 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 3.9 total cpu time spent up to now is 57.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -49.3754 -49.3754 -49.3714 -49.3714 -49.3708 -49.3708 -49.3668 -49.3668 -23.7163 -23.7163 -23.6990 -23.6990 -23.6918 -23.6918 -23.6747 -23.6747 -16.1031 -16.1031 -16.0083 -16.0083 -15.9925 -15.9925 -15.9777 -15.9777 -15.9626 -15.9626 -15.9616 -15.9616 -15.9462 -15.9462 -15.8934 -15.8934 -0.2185 -0.2185 0.3833 0.3833 1.0377 1.0377 2.0902 2.0902 6.2100 6.2100 8.2366 8.2366 9.1161 9.1161 9.4482 9.4482 9.5082 9.5082 9.9559 9.9559 10.0346 10.0346 11.0184 11.0184 11.0673 11.0673 12.0900 12.0900 12.4822 12.4822 12.8551 12.8551 12.9511 12.9511 13.0817 13.0817 13.0895 13.0895 13.2518 13.2518 13.2923 13.2923 13.8958 13.8958 14.0550 14.0550 14.2244 14.2244 14.2332 14.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.0314 0.0314 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0989 ( 5903 PWs) bands (ev): -49.3748 -49.3748 -49.3733 -49.3733 -49.3689 -49.3689 -49.3674 -49.3674 -23.7135 -23.7135 -23.7063 -23.7063 -23.6845 -23.6845 -23.6771 -23.6771 -16.0896 -16.0896 -16.0527 -16.0527 -15.9756 -15.9756 -15.9699 -15.9699 -15.9541 -15.9541 -15.9483 -15.9483 -15.9469 -15.9469 -15.9076 -15.9076 -0.1210 -0.1210 0.1456 0.1456 1.3723 1.3723 1.8614 1.8614 6.5633 6.5633 7.4258 7.4258 9.5354 9.5354 9.5980 9.5980 9.7672 9.7672 9.8397 9.8397 10.0484 10.0484 11.2717 11.2717 11.3927 11.3927 11.4501 11.4501 12.1604 12.1604 12.2291 12.2291 13.0234 13.0234 13.0321 13.0321 13.0901 13.0901 13.3232 13.3232 13.3421 13.3421 13.5248 13.5248 14.5602 14.5602 14.5776 14.5776 14.7258 14.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5897 PWs) bands (ev): -49.3746 -49.3746 -49.3707 -49.3707 -49.3704 -49.3704 -49.3664 -49.3664 -23.7185 -23.7185 -23.7019 -23.7019 -23.6958 -23.6958 -23.6786 -23.6786 -16.1013 -16.1013 -16.0126 -16.0126 -16.0064 -16.0064 -15.9853 -15.9853 -15.9788 -15.9788 -15.9751 -15.9751 -15.9578 -15.9578 -15.8982 -15.8982 -0.0061 -0.0061 0.5300 0.5300 1.1806 1.1806 2.0591 2.0591 6.5015 6.5015 8.2578 8.2578 8.5870 8.5870 9.2771 9.2771 9.5395 9.5395 9.9844 9.9844 10.1864 10.1864 10.5151 10.5151 11.0051 11.0051 11.1686 11.1686 11.5209 11.5209 12.0276 12.0276 12.2123 12.2123 13.0643 13.0643 13.3683 13.3683 13.5680 13.5680 13.9117 13.9117 14.0654 14.0654 14.1925 14.1925 14.6218 14.6218 14.7210 14.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0989 ( 5902 PWs) bands (ev): -49.3741 -49.3741 -49.3726 -49.3726 -49.3685 -49.3685 -49.3669 -49.3669 -23.7159 -23.7159 -23.7090 -23.7090 -23.6885 -23.6885 -23.6814 -23.6814 -16.0887 -16.0887 -16.0540 -16.0540 -15.9940 -15.9940 -15.9869 -15.9869 -15.9702 -15.9702 -15.9648 -15.9648 -15.9456 -15.9456 -15.9116 -15.9116 0.0833 0.0833 0.3244 0.3244 1.4625 1.4625 1.8736 1.8736 6.7849 6.7849 7.4948 7.4948 9.2378 9.2378 9.3390 9.3390 9.6200 9.6200 9.8298 9.8298 10.0908 10.0908 10.6783 10.6783 10.8688 10.8688 11.2728 11.2728 11.3115 11.3115 11.7959 11.7959 12.4897 12.4897 12.8108 12.8108 13.3231 13.3231 13.4540 13.4540 14.0433 14.0433 14.2285 14.2285 14.6364 14.6364 14.8113 14.8113 14.8414 14.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 0.2887-0.0000 ( 5908 PWs) bands (ev): -49.3728 -49.3728 -49.3694 -49.3694 -49.3689 -49.3689 -49.3655 -49.3655 -23.7241 -23.7241 -23.7081 -23.7081 -23.7056 -23.7056 -23.6897 -23.6897 -16.1001 -16.1001 -16.0471 -16.0471 -16.0383 -16.0383 -16.0231 -16.0231 -16.0107 -16.0107 -15.9843 -15.9843 -15.9729 -15.9729 -15.9088 -15.9088 0.5587 0.5587 0.9021 0.9021 1.5454 1.5454 2.0108 2.0108 7.2375 7.2375 7.8576 7.8576 8.1120 8.1120 8.6394 8.6394 9.5045 9.5045 9.5903 9.5903 9.8967 9.8967 10.0131 10.0131 10.1234 10.1234 10.5656 10.5656 10.8308 10.8308 11.5155 11.5155 11.7712 11.7712 12.4206 12.4206 13.6471 13.6471 14.0422 14.0422 14.1918 14.1918 14.2731 14.2731 14.3572 14.3572 15.0365 15.0365 15.4563 15.4563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0989 ( 5902 PWs) bands (ev): -49.3723 -49.3723 -49.3710 -49.3710 -49.3673 -49.3673 -49.3660 -49.3660 -23.7218 -23.7218 -23.7155 -23.7155 -23.6981 -23.6981 -23.6920 -23.6920 -16.0901 -16.0901 -16.0648 -16.0648 -16.0364 -16.0364 -16.0288 -16.0288 -16.0036 -16.0036 -15.9937 -15.9937 -15.9480 -15.9480 -15.9198 -15.9198 0.6224 0.6224 0.7843 0.7843 1.6925 1.6925 1.9154 1.9154 7.3352 7.3352 7.5939 7.5939 8.3929 8.3929 8.6208 8.6208 9.4551 9.4551 9.6122 9.6122 9.6678 9.6678 9.8251 9.8251 10.4484 10.4484 10.5975 10.5975 11.0285 11.0285 11.3589 11.3589 11.8282 11.8282 12.1153 12.1153 13.9778 13.9778 14.0538 14.0538 14.1594 14.1594 14.3895 14.3895 14.7358 14.7358 14.7998 14.7999 14.9982 14.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5926 PWs) bands (ev): -49.3709 -49.3709 -49.3686 -49.3686 -49.3670 -49.3670 -49.3647 -49.3647 -23.7287 -23.7287 -23.7173 -23.7173 -23.7130 -23.7130 -23.7016 -23.7016 -16.1071 -16.1071 -16.0887 -16.0887 -16.0776 -16.0776 -16.0669 -16.0669 -16.0309 -16.0309 -15.9879 -15.9879 -15.9733 -15.9733 -15.9198 -15.9198 1.1688 1.1688 1.3055 1.3055 1.9371 1.9371 2.1178 2.1178 7.0673 7.0673 7.1089 7.1089 8.0840 8.0840 8.4547 8.4547 8.7904 8.7904 9.4722 9.4722 9.5492 9.5492 9.7773 9.7773 9.9974 9.9974 10.2750 10.2750 10.6991 10.6991 11.1537 11.1537 11.4251 11.4251 12.0668 12.0668 13.5361 13.5361 14.6734 14.6734 14.7409 14.7409 15.0916 15.0916 15.1190 15.1190 15.2853 15.2853 15.6644 15.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0989 ( 5919 PWs) bands (ev): -49.3705 -49.3705 -49.3695 -49.3695 -49.3661 -49.3661 -49.3651 -49.3651 -23.7269 -23.7269 -23.7221 -23.7221 -23.7080 -23.7080 -23.7033 -23.7033 -16.1017 -16.1017 -16.0907 -16.0907 -16.0794 -16.0794 -16.0715 -16.0715 -16.0232 -16.0232 -16.0061 -16.0061 -15.9511 -15.9511 -15.9284 -15.9284 1.1981 1.1981 1.2654 1.2654 1.9880 1.9880 2.0773 2.0773 7.0789 7.0789 7.1004 7.1004 8.1321 8.1321 8.2896 8.2896 9.0313 9.0313 9.3774 9.3774 9.5386 9.5386 9.7034 9.7034 10.0415 10.0415 10.2228 10.2228 10.9063 10.9063 11.2229 11.2229 11.3286 11.3286 11.7290 11.7290 14.0194 14.0194 14.7363 14.7363 14.8829 14.8829 14.9888 14.9888 15.1280 15.1280 15.1956 15.1956 15.3177 15.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5934 PWs) bands (ev): -49.3699 -49.3699 -49.3684 -49.3684 -49.3661 -49.3661 -49.3645 -49.3645 -23.7300 -23.7300 -23.7228 -23.7228 -23.7144 -23.7144 -23.7070 -23.7070 -16.1136 -16.1136 -16.1058 -16.1058 -16.0957 -16.0957 -16.0844 -16.0844 -16.0348 -16.0348 -15.9912 -15.9912 -15.9701 -15.9701 -15.9250 -15.9250 1.3601 1.3601 1.4842 1.4842 2.1447 2.1447 2.3069 2.3069 6.4077 6.4077 6.9031 6.9031 7.9229 7.9229 8.5644 8.5644 9.0646 9.0646 9.2280 9.2280 9.3864 9.3864 9.7224 9.7224 10.0425 10.0425 10.2536 10.2536 10.6571 10.6571 10.8538 10.8538 11.4521 11.4521 11.9900 11.9900 13.5024 13.5024 15.0342 15.0342 15.2496 15.2496 15.2876 15.2876 15.6202 15.6202 15.7832 15.7835 15.8109 15.8113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0989 ( 5938 PWs) bands (ev): -49.3697 -49.3697 -49.3689 -49.3689 -49.3655 -49.3655 -49.3648 -49.3648 -23.7286 -23.7286 -23.7252 -23.7252 -23.7120 -23.7120 -23.7085 -23.7085 -16.1110 -16.1110 -16.1037 -16.1037 -16.0982 -16.0982 -16.0888 -16.0888 -16.0264 -16.0264 -16.0077 -16.0077 -15.9522 -15.9522 -15.9326 -15.9326 1.3869 1.3869 1.4481 1.4481 2.1903 2.1903 2.2707 2.2707 6.4942 6.4942 6.7249 6.7249 8.1650 8.1650 8.4700 8.4700 9.0972 9.0972 9.1910 9.1910 9.4584 9.4584 9.6269 9.6269 9.9728 9.9728 10.0887 10.0887 10.8877 10.8877 11.1144 11.1144 11.2874 11.2874 11.6565 11.6565 13.9463 13.9463 14.7513 14.7513 15.2808 15.2808 15.6003 15.6004 15.6429 15.6429 15.6892 15.6892 15.8380 15.8381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5900 PWs) bands (ev): -49.3734 -49.3734 -49.3697 -49.3697 -49.3694 -49.3694 -49.3657 -49.3657 -23.7225 -23.7225 -23.7062 -23.7062 -23.7027 -23.7027 -23.6864 -23.6864 -16.0996 -16.0996 -16.0336 -16.0336 -16.0273 -16.0273 -16.0131 -16.0131 -15.9997 -15.9997 -15.9853 -15.9853 -15.9709 -15.9709 -15.9064 -15.9064 0.3855 0.3855 0.7901 0.7901 1.4365 1.4365 2.0164 2.0164 7.0465 7.0465 8.0206 8.0206 8.2204 8.2204 8.9235 8.9235 9.5809 9.5809 9.8179 9.8179 9.9303 9.9303 10.0424 10.0424 10.3078 10.3078 10.6871 10.6871 10.7966 10.7966 11.1206 11.1206 12.5107 12.5107 13.0115 13.0115 13.3025 13.3025 13.3446 13.3446 14.0091 14.0091 14.2252 14.2252 14.7029 14.7029 14.8352 14.8352 15.5402 15.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0989 ( 5906 PWs) bands (ev): -49.3729 -49.3729 -49.3715 -49.3715 -49.3676 -49.3676 -49.3662 -49.3662 -23.7201 -23.7201 -23.7136 -23.7136 -23.6953 -23.6953 -23.6888 -23.6888 -16.0885 -16.0885 -16.0592 -16.0592 -16.0238 -16.0238 -16.0165 -16.0165 -15.9960 -15.9960 -15.9855 -15.9855 -15.9483 -15.9483 -15.9182 -15.9182 0.4579 0.4579 0.6457 0.6457 1.6222 1.6222 1.8978 1.8978 7.1973 7.1973 7.5898 7.5898 8.6527 8.6527 8.9241 8.9241 9.5946 9.5946 9.6396 9.6396 9.8244 9.8244 9.9048 9.9048 10.5499 10.5499 10.6940 10.6940 10.8877 10.8877 11.0924 11.0924 12.4156 12.4156 12.6714 12.6714 13.3165 13.3165 13.6101 13.6101 14.3144 14.3144 14.5204 14.5204 14.8799 14.8799 15.0488 15.0488 15.2648 15.2648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5917 PWs) bands (ev): -49.3715 -49.3715 -49.3688 -49.3688 -49.3675 -49.3675 -49.3649 -49.3649 -23.7275 -23.7275 -23.7139 -23.7139 -23.7114 -23.7114 -23.6979 -23.6979 -16.1013 -16.1013 -16.0725 -16.0725 -16.0613 -16.0613 -16.0540 -16.0540 -16.0277 -16.0277 -15.9918 -15.9918 -15.9760 -15.9760 -15.9195 -15.9195 1.0047 1.0047 1.1817 1.1817 1.8258 1.8258 2.0236 2.0236 7.4212 7.4212 7.7719 7.7719 8.0442 8.0442 8.1721 8.1721 9.0203 9.0203 9.3987 9.3987 9.5122 9.5122 9.8274 9.8274 9.9164 9.9164 10.2608 10.2608 10.3726 10.3726 10.6033 10.6033 12.3885 12.3885 12.5763 12.5763 13.4945 13.4945 13.7683 13.7683 14.4363 14.4363 14.8705 14.8705 15.2094 15.2094 15.5243 15.5243 15.6694 15.6694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0989 ( 5911 PWs) bands (ev): -49.3710 -49.3710 -49.3699 -49.3699 -49.3665 -49.3665 -49.3653 -49.3653 -23.7256 -23.7256 -23.7201 -23.7201 -23.7051 -23.7051 -23.6998 -23.6998 -16.0941 -16.0941 -16.0768 -16.0768 -16.0649 -16.0649 -16.0578 -16.0578 -16.0231 -16.0231 -16.0049 -16.0049 -15.9536 -15.9536 -15.9288 -15.9288 1.0421 1.0421 1.1289 1.1289 1.8819 1.8819 1.9829 1.9829 7.4771 7.4771 7.6488 7.6488 8.0922 8.0922 8.1810 8.1810 9.1328 9.1328 9.3626 9.3626 9.4972 9.4972 9.6608 9.6608 10.0718 10.0718 10.2310 10.2310 10.4072 10.4072 10.5660 10.5660 12.3180 12.3180 12.4155 12.4155 13.8209 13.8209 14.0909 14.0909 14.4737 14.4737 14.6332 14.6332 15.0880 15.0880 15.3695 15.3695 15.4810 15.4810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5920 PWs) bands (ev): -49.3699 -49.3699 -49.3684 -49.3684 -49.3660 -49.3660 -49.3645 -49.3645 -23.7300 -23.7300 -23.7224 -23.7224 -23.7145 -23.7145 -23.7070 -23.7070 -16.1119 -16.1119 -16.0989 -16.0989 -16.0896 -16.0896 -16.0785 -16.0785 -16.0403 -16.0403 -15.9994 -15.9994 -15.9721 -15.9721 -15.9307 -15.9307 1.4003 1.4003 1.4793 1.4793 2.1313 2.1313 2.2413 2.2413 6.7460 6.7460 7.1223 7.1223 7.9571 7.9571 8.5884 8.5884 8.9632 8.9632 9.2892 9.2892 9.3230 9.3230 9.3922 9.3922 9.9093 9.9093 10.0071 10.0071 10.1269 10.1269 10.3481 10.3481 12.1894 12.1894 12.3543 12.3543 14.0770 14.0770 14.5484 14.5484 14.7751 14.7751 15.3012 15.3012 15.5545 15.5545 15.6283 15.6283 15.7887 15.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0989 ( 5931 PWs) bands (ev): -49.3697 -49.3697 -49.3689 -49.3689 -49.3655 -49.3655 -49.3648 -49.3648 -23.7287 -23.7287 -23.7251 -23.7251 -23.7119 -23.7119 -23.7083 -23.7083 -16.1085 -16.1085 -16.0973 -16.0973 -16.0925 -16.0925 -16.0835 -16.0835 -16.0332 -16.0332 -16.0116 -16.0116 -15.9571 -15.9571 -15.9378 -15.9378 1.4182 1.4182 1.4576 1.4576 2.1536 2.1536 2.2229 2.2229 6.8128 6.8128 6.9911 6.9911 8.1408 8.1408 8.4369 8.4369 9.0500 9.0500 9.2162 9.2162 9.3552 9.3552 9.4029 9.4029 9.9293 9.9293 10.0279 10.0279 10.1210 10.1210 10.2665 10.2665 12.2129 12.2129 12.2864 12.2864 14.2903 14.2903 14.5065 14.5065 14.9465 14.9465 15.0338 15.0338 15.5585 15.5585 15.6874 15.6874 15.7704 15.7704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5924 PWs) bands (ev): -49.3699 -49.3699 -49.3684 -49.3684 -49.3660 -49.3660 -49.3645 -49.3645 -23.7302 -23.7302 -23.7222 -23.7222 -23.7147 -23.7147 -23.7067 -23.7067 -16.1088 -16.1088 -16.0927 -16.0927 -16.0783 -16.0783 -16.0768 -16.0768 -16.0448 -16.0448 -16.0102 -16.0102 -15.9738 -15.9738 -15.9370 -15.9370 1.4468 1.4468 1.4744 1.4744 2.1092 2.1092 2.1801 2.1801 7.3130 7.3130 7.4463 7.4463 7.8288 7.8288 8.7155 8.7155 8.7205 8.7205 8.8563 8.8563 8.9969 8.9969 9.5233 9.5233 9.6595 9.6595 9.8971 9.8971 9.9700 9.9700 10.0419 10.0419 12.8136 12.8136 12.9003 12.9003 13.7360 13.7360 14.1291 14.1291 14.8258 14.8258 15.0162 15.0162 15.6125 15.6125 15.6311 15.6311 15.9271 15.9271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0989 ( 5937 PWs) bands (ev): -49.3697 -49.3697 -49.3689 -49.3689 -49.3655 -49.3655 -49.3648 -49.3648 -23.7290 -23.7290 -23.7250 -23.7250 -23.7119 -23.7119 -23.7082 -23.7082 -16.1049 -16.1049 -16.0913 -16.0913 -16.0842 -16.0842 -16.0793 -16.0793 -16.0413 -16.0413 -16.0157 -16.0157 -15.9624 -15.9624 -15.9437 -15.9437 1.4536 1.4536 1.4675 1.4675 2.1093 2.1093 2.1802 2.1802 7.3237 7.3237 7.3905 7.3905 7.9966 7.9966 8.3461 8.3461 8.8240 8.8240 8.8972 8.8972 9.2069 9.2069 9.5032 9.5032 9.6313 9.6313 9.8220 9.8220 9.9665 9.9665 10.0352 10.0352 12.8991 12.8991 13.1820 13.1820 13.3793 13.3793 14.0025 14.0025 14.6372 14.6372 15.1947 15.1947 15.6884 15.6884 15.7609 15.7609 15.8756 15.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8451 0.8451 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 = 0.2500 0.5774-0.0000 ( 5946 PWs) bands (ev): -49.3691 -49.3691 -49.3685 -49.3685 -49.3652 -49.3652 -49.3646 -49.3646 -23.7304 -23.7304 -23.7266 -23.7266 -23.7152 -23.7152 -23.7116 -23.7116 -16.1161 -16.1161 -16.1021 -16.1021 -16.0854 -16.0854 -16.0772 -16.0772 -16.0518 -16.0518 -16.0212 -16.0212 -15.9695 -15.9695 -15.9485 -15.9485 1.5812 1.5812 1.5995 1.5995 2.2468 2.2468 2.3372 2.3372 7.0414 7.0414 7.5563 7.5563 7.7786 7.7786 8.3948 8.3948 8.5023 8.5023 8.7086 8.7086 9.2875 9.2875 9.4471 9.4471 9.5802 9.5802 9.6975 9.6975 9.7782 9.7782 9.8992 9.8992 12.9118 12.9118 13.1581 13.1581 14.3583 14.3583 14.5848 14.5848 14.6420 14.6420 14.8552 14.8552 14.8973 14.8973 15.0344 15.0344 15.5598 15.5598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9693 0.9693 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 = 0.2500 0.5774 0.0989 ( 5954 PWs) bands (ev): -49.3690 -49.3690 -49.3686 -49.3686 -49.3650 -49.3650 -49.3647 -49.3647 -23.7299 -23.7299 -23.7274 -23.7274 -23.7144 -23.7144 -23.7122 -23.7122 -16.1130 -16.1130 -16.1017 -16.1017 -16.0875 -16.0875 -16.0827 -16.0827 -16.0484 -16.0484 -16.0211 -16.0211 -15.9653 -15.9653 -15.9522 -15.9522 1.5856 1.5856 1.5949 1.5949 2.2472 2.2472 2.3369 2.3369 7.1143 7.1143 7.3290 7.3290 8.0442 8.0442 8.3115 8.3115 8.5149 8.5149 8.6617 8.6617 9.3388 9.3388 9.3970 9.3970 9.5442 9.5442 9.6209 9.6209 9.8735 9.8735 9.9234 9.9234 13.0350 13.0350 13.1725 13.1725 14.1580 14.1580 14.1893 14.1893 14.5506 14.5506 14.7200 14.7200 15.3781 15.3781 15.4789 15.4789 15.7416 15.7416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9166 0.9166 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 0.1443-0.0989 ( 5902 PWs) bands (ev): -49.3741 -49.3741 -49.3726 -49.3726 -49.3685 -49.3685 -49.3669 -49.3669 -23.7159 -23.7159 -23.7090 -23.7090 -23.6885 -23.6885 -23.6814 -23.6814 -16.0887 -16.0887 -16.0540 -16.0540 -15.9940 -15.9940 -15.9869 -15.9869 -15.9702 -15.9702 -15.9648 -15.9648 -15.9456 -15.9456 -15.9116 -15.9116 0.0833 0.0833 0.3244 0.3244 1.4626 1.4626 1.8736 1.8736 6.7849 6.7849 7.4948 7.4948 9.2378 9.2378 9.3390 9.3390 9.6200 9.6200 9.8298 9.8298 10.0908 10.0908 10.6783 10.6783 10.8687 10.8687 11.2728 11.2728 11.3115 11.3115 11.7959 11.7959 12.4897 12.4897 12.8108 12.8108 13.3231 13.3231 13.4539 13.4539 14.0433 14.0433 14.2285 14.2285 14.6364 14.6364 14.8113 14.8113 14.8414 14.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 0.2887-0.0989 ( 5902 PWs) bands (ev): -49.3723 -49.3723 -49.3710 -49.3710 -49.3673 -49.3673 -49.3660 -49.3660 -23.7218 -23.7218 -23.7155 -23.7155 -23.6981 -23.6981 -23.6920 -23.6920 -16.0901 -16.0901 -16.0648 -16.0648 -16.0364 -16.0364 -16.0288 -16.0288 -16.0036 -16.0036 -15.9937 -15.9937 -15.9480 -15.9480 -15.9198 -15.9198 0.6224 0.6224 0.7843 0.7843 1.6925 1.6925 1.9154 1.9154 7.3352 7.3352 7.5938 7.5938 8.3929 8.3929 8.6208 8.6208 9.4552 9.4552 9.6122 9.6122 9.6678 9.6678 9.8251 9.8251 10.4484 10.4484 10.5975 10.5975 11.0285 11.0285 11.3589 11.3589 11.8282 11.8282 12.1153 12.1153 13.9778 13.9778 14.0539 14.0539 14.1595 14.1595 14.3895 14.3895 14.7358 14.7358 14.7999 14.7999 14.9982 14.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0989 ( 5919 PWs) bands (ev): -49.3705 -49.3705 -49.3695 -49.3695 -49.3661 -49.3661 -49.3651 -49.3651 -23.7269 -23.7269 -23.7221 -23.7221 -23.7080 -23.7080 -23.7033 -23.7033 -16.1017 -16.1017 -16.0906 -16.0906 -16.0794 -16.0794 -16.0715 -16.0715 -16.0232 -16.0232 -16.0061 -16.0061 -15.9511 -15.9511 -15.9284 -15.9284 1.1981 1.1981 1.2654 1.2654 1.9880 1.9880 2.0773 2.0773 7.0789 7.0789 7.1004 7.1004 8.1322 8.1322 8.2896 8.2896 9.0313 9.0313 9.3774 9.3774 9.5386 9.5386 9.7034 9.7034 10.0415 10.0415 10.2228 10.2228 10.9063 10.9063 11.2229 11.2229 11.3286 11.3286 11.7290 11.7290 14.0194 14.0194 14.7363 14.7363 14.8829 14.8829 14.9888 14.9888 15.1280 15.1280 15.1957 15.1957 15.3178 15.3178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.0989 ( 5911 PWs) bands (ev): -49.3710 -49.3710 -49.3699 -49.3699 -49.3665 -49.3665 -49.3653 -49.3653 -23.7256 -23.7256 -23.7201 -23.7201 -23.7051 -23.7051 -23.6998 -23.6998 -16.0941 -16.0941 -16.0768 -16.0768 -16.0649 -16.0649 -16.0578 -16.0578 -16.0231 -16.0231 -16.0048 -16.0048 -15.9537 -15.9537 -15.9288 -15.9288 1.0421 1.0421 1.1289 1.1289 1.8819 1.8819 1.9829 1.9829 7.4771 7.4771 7.6488 7.6488 8.0922 8.0922 8.1810 8.1810 9.1329 9.1329 9.3626 9.3626 9.4972 9.4972 9.6608 9.6608 10.0718 10.0718 10.2310 10.2310 10.4072 10.4072 10.5660 10.5660 12.3180 12.3180 12.4155 12.4155 13.8209 13.8209 14.0909 14.0909 14.4737 14.4737 14.6332 14.6332 15.0880 15.0880 15.3695 15.3695 15.4810 15.4810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.0989 ( 5931 PWs) bands (ev): -49.3697 -49.3697 -49.3689 -49.3689 -49.3655 -49.3655 -49.3648 -49.3648 -23.7287 -23.7287 -23.7251 -23.7251 -23.7119 -23.7119 -23.7083 -23.7083 -16.1085 -16.1085 -16.0972 -16.0972 -16.0925 -16.0925 -16.0836 -16.0836 -16.0332 -16.0332 -16.0116 -16.0116 -15.9571 -15.9571 -15.9378 -15.9378 1.4182 1.4182 1.4576 1.4576 2.1536 2.1536 2.2229 2.2229 6.8128 6.8128 6.9911 6.9911 8.1408 8.1408 8.4369 8.4369 9.0500 9.0500 9.2161 9.2161 9.3552 9.3552 9.4029 9.4029 9.9293 9.9293 10.0279 10.0279 10.1210 10.1210 10.2665 10.2665 12.2129 12.2129 12.2864 12.2864 14.2903 14.2903 14.5065 14.5065 14.9465 14.9465 15.0338 15.0338 15.5585 15.5585 15.6874 15.6874 15.7703 15.7703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.2051 ev ! total energy = -583.08092112 Ry Harris-Foulkes estimate = -583.08092112 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -87.57772934 Ry hartree contribution = 71.04789736 Ry xc contribution = -212.96744570 Ry ewald contribution = -353.58354243 Ry smearing contrib. (-TS) = -0.00010100 Ry convergence has been achieved in 9 iterations Writing output data file HfAs.save init_run : 1.82s CPU 1.89s WALL ( 1 calls) electrons : 53.09s CPU 53.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 1.64s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 46.50s CPU 47.18s WALL ( 10 calls) sum_band : 5.90s CPU 5.99s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.63s CPU 0.66s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 525 calls) cegterg : 44.50s CPU 45.09s WALL ( 250 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.27s WALL ( 250 calls) addusdens : 0.34s CPU 0.35s WALL ( 10 calls) Called by *egterg: h_psi : 21.60s CPU 22.08s WALL ( 1189 calls) s_psi : 3.83s CPU 3.78s WALL ( 1189 calls) g_psi : 0.10s CPU 0.07s WALL ( 914 calls) cdiaghg : 13.96s CPU 14.11s WALL ( 1139 calls) cegterg:over : 2.20s CPU 2.18s WALL ( 914 calls) cegterg:upda : 1.75s CPU 1.81s WALL ( 914 calls) cegterg:last : 0.56s CPU 0.59s WALL ( 250 calls) cdiaghg:chol : 0.81s CPU 0.83s WALL ( 1139 calls) cdiaghg:inve : 0.54s CPU 0.59s WALL ( 1139 calls) cdiaghg:para : 1.08s CPU 1.06s WALL ( 2278 calls) Called by h_psi: h_psi:vloc : 16.69s CPU 17.12s WALL ( 1189 calls) h_psi:vnl : 4.79s CPU 4.82s WALL ( 1189 calls) add_vuspsi : 2.41s CPU 2.48s WALL ( 1189 calls) General routines calbec : 3.19s CPU 3.16s WALL ( 1439 calls) fft : 0.06s CPU 0.09s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 18.21s CPU 18.53s WALL ( 268024 calls) interpolate : 0.03s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 8.34s CPU 8.54s WALL ( 268408 calls) PWSCF : 0m58.40s CPU 1m 0.37s WALL This run was terminated on: 13: 7: 2 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=