Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:35 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 136 81 23 4118 1905 289 Max 137 82 25 4121 1918 291 Sum 4927 2917 847 148299 68759 10429 bravais-lattice index = 14 lattice parameter (alat) = 13.7912 a.u. unit-cell volume = 1213.6350 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 13.791220 celldm(2)= 1.000000 celldm(3)= 0.534256 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 0.534256 ) 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 1.871762 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3119603), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6239207), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9358810), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3119603), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6239207), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9358810), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3119603), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6239207), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9358810), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3119603), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6239207), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9358810), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 148299 G-vectors FFT dimensions: ( 90, 90, 45) Smooth grid: 68759 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 488, 116) NL pseudopotentials 0.85 Mb ( 244, 228) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4120) G-vector shells 0.01 Mb ( 1918) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.46 Mb ( 488, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.81 Mb ( 228, 2, 116) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.99828, renormalised to 96.00000 Starting wfc are 150 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 52.3 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 11.4 secs total energy = -763.41097555 Ry Harris-Foulkes estimate = -768.41041864 Ry estimated scf accuracy < 6.35093876 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-03, avg # of iterations = 4.1 total cpu time spent up to now is 21.1 secs total energy = -761.63033689 Ry Harris-Foulkes estimate = -772.41856122 Ry estimated scf accuracy < 30.96226073 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-03, avg # of iterations = 4.5 total cpu time spent up to now is 28.9 secs total energy = -767.03894156 Ry Harris-Foulkes estimate = -767.20931439 Ry estimated scf accuracy < 0.58051395 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 3.1 total cpu time spent up to now is 35.2 secs total energy = -767.09668878 Ry Harris-Foulkes estimate = -767.16533059 Ry estimated scf accuracy < 0.23424603 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 3.2 negative rho (up, down): 1.380E-08 0.000E+00 total cpu time spent up to now is 40.9 secs total energy = -767.10923271 Ry Harris-Foulkes estimate = -767.12339931 Ry estimated scf accuracy < 0.03086528 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-05, avg # of iterations = 4.7 total cpu time spent up to now is 49.2 secs total energy = -767.12401843 Ry Harris-Foulkes estimate = -767.12680372 Ry estimated scf accuracy < 0.00830438 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-06, avg # of iterations = 1.5 total cpu time spent up to now is 54.2 secs total energy = -767.12471617 Ry Harris-Foulkes estimate = -767.12492255 Ry estimated scf accuracy < 0.00065012 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-07, avg # of iterations = 4.1 total cpu time spent up to now is 62.8 secs total energy = -767.12520429 Ry Harris-Foulkes estimate = -767.12526879 Ry estimated scf accuracy < 0.00017170 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 1.2 total cpu time spent up to now is 67.6 secs total energy = -767.12521330 Ry Harris-Foulkes estimate = -767.12522337 Ry estimated scf accuracy < 0.00001618 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 4.0 total cpu time spent up to now is 76.7 secs total energy = -767.12522207 Ry Harris-Foulkes estimate = -767.12524887 Ry estimated scf accuracy < 0.00008637 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.9 total cpu time spent up to now is 83.7 secs total energy = -767.12523041 Ry Harris-Foulkes estimate = -767.12523106 Ry estimated scf accuracy < 0.00000330 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 3.9 total cpu time spent up to now is 90.1 secs total energy = -767.12523062 Ry Harris-Foulkes estimate = -767.12523091 Ry estimated scf accuracy < 0.00000099 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.4 total cpu time spent up to now is 96.5 secs total energy = -767.12523080 Ry Harris-Foulkes estimate = -767.12523080 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 4.2 total cpu time spent up to now is 107.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8573 PWs) bands (ev): -69.7422 -69.7422 -69.7401 -69.7401 -69.7401 -69.7401 -41.1346 -41.1346 -41.1312 -41.1312 -41.1123 -41.1123 -31.5171 -31.5171 -31.4972 -31.4972 -31.3980 -31.3980 -31.3304 -31.3304 -31.3253 -31.3253 -31.3072 -31.3072 -13.6436 -13.6436 -13.1301 -13.1301 -13.1292 -13.1292 -12.4007 -12.4007 -12.4006 -12.4006 -12.3844 -12.3844 -11.7516 -11.7516 -11.6550 -11.6550 -11.3902 -11.3902 -2.2275 -2.2275 -2.0485 -2.0485 -2.0118 -2.0118 -0.8394 -0.8394 1.0488 1.0488 1.2238 1.2238 1.3051 1.3051 1.3802 1.3802 1.7359 1.7359 2.1868 2.1868 2.2465 2.2465 2.3232 2.3232 2.3760 2.3760 2.4366 2.4366 2.5108 2.5108 2.6224 2.6224 3.3141 3.3141 3.3469 3.3469 3.4647 3.4647 3.5691 3.5691 3.6587 3.6587 3.6969 3.6969 3.6982 3.6982 3.8582 3.8582 4.0254 4.0254 4.0531 4.0531 4.0814 4.0814 5.5561 5.5561 5.5762 5.5762 5.8745 5.8745 7.2434 7.2434 7.6521 7.6521 9.0129 9.0129 9.0881 9.0881 9.1185 9.1185 9.5933 9.5933 10.9308 10.9308 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3120 ( 8633 PWs) bands (ev): -69.7421 -69.7421 -69.7400 -69.7400 -69.7400 -69.7400 -41.1360 -41.1360 -41.1326 -41.1326 -41.1138 -41.1138 -31.5165 -31.5165 -31.4975 -31.4975 -31.4019 -31.4019 -31.3394 -31.3394 -31.3379 -31.3379 -31.3210 -31.3210 -13.5973 -13.5973 -13.1065 -13.1065 -13.1054 -13.1054 -12.1780 -12.1780 -12.1652 -12.1652 -12.1622 -12.1622 -11.7173 -11.7173 -11.6340 -11.6340 -11.3828 -11.3828 -2.2251 -2.2251 -2.0464 -2.0464 -2.0098 -2.0098 -0.8224 -0.8224 0.4176 0.4176 0.6620 0.6620 0.7301 0.7301 0.8657 0.8657 1.2608 1.2608 1.3758 1.3758 2.0393 2.0393 2.0761 2.0761 2.3684 2.3684 2.4036 2.4036 2.4231 2.4231 2.4606 2.4606 3.0800 3.0800 3.2564 3.2564 3.2617 3.2617 3.3359 3.3359 3.4076 3.4076 3.4078 3.4078 3.5685 3.5685 3.7085 3.7085 3.9327 3.9327 3.9428 3.9428 3.9860 3.9860 6.6044 6.6044 6.6182 6.6182 6.8635 6.8635 7.2870 7.2870 7.6693 7.6693 9.2260 9.2260 9.3045 9.3045 9.3447 9.3447 9.8584 9.8584 11.8209 11.8210 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6239 ( 8604 PWs) bands (ev): -69.7419 -69.7419 -69.7398 -69.7398 -69.7398 -69.7398 -41.1387 -41.1387 -41.1353 -41.1353 -41.1166 -41.1166 -31.5155 -31.5155 -31.4988 -31.4988 -31.4144 -31.4144 -31.3621 -31.3621 -31.3525 -31.3525 -31.3481 -31.3481 -13.5297 -13.5297 -13.0774 -13.0774 -13.0764 -13.0764 -11.8624 -11.8624 -11.7569 -11.7569 -11.6333 -11.6333 -11.4389 -11.4389 -11.4276 -11.4276 -11.3594 -11.3594 -2.2205 -2.2205 -2.0492 -2.0492 -2.0138 -2.0138 -0.8005 -0.8005 -0.7204 -0.7204 -0.5873 -0.5873 -0.5765 -0.5765 -0.2876 -0.2876 -0.0131 -0.0131 0.0469 0.0469 1.9299 1.9299 1.9410 1.9410 2.1811 2.1811 2.3988 2.3988 2.4003 2.4003 2.4265 2.4265 2.4692 2.4692 2.5919 2.5919 2.6350 2.6350 2.7601 2.7601 3.1914 3.1914 3.1957 3.1957 3.5768 3.5768 3.7023 3.7023 4.6400 4.6400 4.7020 4.7020 4.7239 4.7239 7.1993 7.1993 7.6447 7.6447 8.0403 8.0403 8.1451 8.1451 8.3151 8.3151 9.6610 9.6610 9.7838 9.7838 9.8928 9.8928 10.2495 10.2495 12.2822 12.2822 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9359 ( 8634 PWs) bands (ev): -69.7418 -69.7418 -69.7397 -69.7397 -69.7397 -69.7397 -41.1400 -41.1400 -41.1367 -41.1367 -41.1181 -41.1181 -31.5150 -31.5150 -31.4999 -31.4999 -31.4231 -31.4231 -31.3736 -31.3736 -31.3614 -31.3614 -31.3566 -31.3566 -13.5044 -13.5044 -13.0672 -13.0672 -13.0662 -13.0662 -11.8169 -11.8169 -11.6968 -11.6968 -11.4059 -11.4059 -11.2556 -11.2556 -11.1432 -11.1432 -11.1159 -11.1159 -2.2182 -2.2182 -2.0747 -2.0747 -2.0430 -2.0430 -1.5649 -1.5649 -1.4374 -1.4374 -1.4310 -1.4310 -0.7701 -0.7701 -0.5697 -0.5697 -0.2840 -0.2840 -0.2180 -0.2180 1.8701 1.8701 1.9315 1.9315 2.0087 2.0087 2.0946 2.0946 2.2259 2.2259 2.4365 2.4365 2.4436 2.4436 2.4775 2.4775 2.6102 2.6102 2.6521 2.6521 3.1129 3.1129 3.1186 3.1186 3.5828 3.5828 3.7057 3.7057 4.8987 4.8987 4.9663 4.9663 4.9789 4.9789 7.2226 7.2226 7.6612 7.6612 8.6782 8.6782 8.7764 8.7764 8.9435 8.9435 9.7492 9.7492 10.1653 10.1653 10.2973 10.2973 10.5804 10.5804 12.3524 12.3524 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8576 PWs) bands (ev): -69.7419 -69.7419 -69.7403 -69.7403 -69.7401 -69.7401 -41.1335 -41.1335 -41.1297 -41.1297 -41.1150 -41.1150 -31.5087 -31.5087 -31.4854 -31.4854 -31.4057 -31.4057 -31.3366 -31.3366 -31.3285 -31.3285 -31.3116 -31.3116 -13.5142 -13.5142 -13.0702 -13.0702 -12.9570 -12.9570 -12.4288 -12.4288 -12.3987 -12.3987 -12.3691 -12.3691 -11.9579 -11.9579 -11.8382 -11.8382 -11.5241 -11.5241 -2.1213 -2.1213 -1.5947 -1.5947 -1.4248 -1.4248 -0.6181 -0.6181 0.9983 0.9983 1.1133 1.1133 1.2656 1.2656 1.3288 1.3288 1.3581 1.3581 1.4505 1.4505 1.8898 1.8898 2.1331 2.1331 2.3706 2.3706 2.5036 2.5036 2.5752 2.5752 2.8159 2.8159 3.2208 3.2208 3.2968 3.2968 3.3654 3.3654 3.4104 3.4104 3.4405 3.4405 3.6506 3.6506 3.6757 3.6757 3.7757 3.7757 3.9457 3.9457 3.9592 3.9592 4.0573 4.0573 5.6493 5.6493 6.3113 6.3113 6.4801 6.4801 7.5505 7.5505 7.9475 7.9475 8.6250 8.6250 8.7487 8.7487 9.0914 9.0914 9.5395 9.5395 10.8834 10.8834 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3120 ( 8584 PWs) bands (ev): -69.7418 -69.7418 -69.7403 -69.7403 -69.7400 -69.7400 -41.1348 -41.1348 -41.1311 -41.1311 -41.1164 -41.1164 -31.5081 -31.5081 -31.4853 -31.4853 -31.4075 -31.4075 -31.3482 -31.3482 -31.3413 -31.3413 -31.3251 -31.3251 -13.4665 -13.4665 -13.0396 -13.0396 -12.9268 -12.9268 -12.2264 -12.2264 -12.1810 -12.1810 -12.1501 -12.1501 -11.9094 -11.9094 -11.8095 -11.8095 -11.5132 -11.5132 -2.1188 -2.1188 -1.5913 -1.5913 -1.4229 -1.4229 -0.6015 -0.6015 0.4896 0.4896 0.7168 0.7168 0.7696 0.7696 0.8866 0.8866 1.0825 1.0825 1.3181 1.3181 1.4211 1.4211 1.5433 1.5433 1.7104 1.7104 2.1871 2.1871 2.3715 2.3715 2.4284 2.4284 2.5453 2.5453 3.0403 3.0403 3.2819 3.2819 3.3253 3.3253 3.5154 3.5154 3.7168 3.7168 3.8489 3.8489 3.9366 3.9366 3.9469 3.9469 3.9966 3.9966 4.0243 4.0243 6.6708 6.6708 6.9783 6.9783 7.1434 7.1434 7.5797 7.5797 7.9677 7.9677 8.8531 8.8531 8.9742 8.9742 9.2884 9.2884 9.7257 9.7257 11.9486 11.9486 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.6239 ( 8590 PWs) bands (ev): -69.7416 -69.7416 -69.7400 -69.7400 -69.7398 -69.7398 -41.1376 -41.1376 -41.1338 -41.1338 -41.1192 -41.1192 -31.5072 -31.5072 -31.4856 -31.4856 -31.4151 -31.4151 -31.3696 -31.3696 -31.3643 -31.3643 -31.3508 -31.3508 -13.3993 -13.3993 -13.0039 -13.0039 -12.8947 -12.8947 -12.0305 -12.0305 -11.8999 -11.8999 -11.6363 -11.6363 -11.5572 -11.5572 -11.5034 -11.5034 -11.4136 -11.4136 -2.1166 -2.1166 -1.5931 -1.5931 -1.4430 -1.4430 -0.7342 -0.7342 -0.5911 -0.5911 -0.5798 -0.5798 -0.5480 -0.5480 -0.1652 -0.1652 0.0935 0.0935 0.2168 0.2168 1.1612 1.1612 1.3492 1.3492 1.4091 1.4091 1.6787 1.6787 1.8159 1.8159 2.1121 2.1121 2.3892 2.3892 2.7264 2.7264 2.9333 2.9333 3.1252 3.1252 3.5685 3.5685 3.6830 3.6830 3.7386 3.7386 3.8281 3.8281 4.5894 4.5894 4.6466 4.6466 4.6942 4.6942 7.5118 7.5118 7.9036 7.9036 8.1050 8.1050 8.2839 8.2839 8.4707 8.4707 9.4522 9.4522 9.4991 9.4991 9.7212 9.7212 10.0935 10.0935 12.5496 12.5497 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.9359 ( 8588 PWs) bands (ev): -69.7415 -69.7415 -69.7399 -69.7399 -69.7397 -69.7397 -41.1389 -41.1389 -41.1352 -41.1352 -41.1206 -41.1206 -31.5069 -31.5069 -31.4861 -31.4861 -31.4216 -31.4216 -31.3806 -31.3806 -31.3737 -31.3737 -31.3620 -31.3620 -13.3749 -13.3749 -12.9918 -12.9918 -12.8842 -12.8842 -12.0064 -12.0064 -11.8703 -11.8703 -11.5363 -11.5363 -11.2724 -11.2724 -11.1810 -11.1810 -11.1333 -11.1333 -2.1252 -2.1252 -1.6666 -1.6666 -1.6464 -1.6464 -1.5598 -1.5598 -1.3647 -1.3647 -1.2317 -1.2317 -0.5496 -0.5496 -0.4509 -0.4509 -0.1860 -0.1860 -0.0538 -0.0538 1.0924 1.0924 1.2283 1.2283 1.3280 1.3280 1.4799 1.4799 1.7836 1.7836 1.9425 1.9425 2.3317 2.3317 2.6414 2.6414 2.8198 2.8198 3.1437 3.1437 3.5409 3.5409 3.6364 3.6364 3.7223 3.7223 3.7889 3.7889 4.7924 4.7924 4.8603 4.8603 4.9527 4.9527 7.5390 7.5390 7.9349 7.9349 8.7304 8.7304 8.8884 8.8884 9.0602 9.0602 9.5816 9.5816 9.9035 9.9035 10.0981 10.0981 10.4405 10.4405 12.6360 12.6360 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8576 PWs) bands (ev): -69.7415 -69.7415 -69.7408 -69.7408 -69.7401 -69.7401 -41.1330 -41.1330 -41.1260 -41.1260 -41.1191 -41.1191 -31.5030 -31.5030 -31.4595 -31.4595 -31.4259 -31.4259 -31.3409 -31.3409 -31.3335 -31.3335 -31.3149 -31.3149 -13.3939 -13.3939 -12.8556 -12.8556 -12.6694 -12.6694 -12.5406 -12.5406 -12.3650 -12.3650 -12.3218 -12.3218 -12.2691 -12.2691 -12.2342 -12.2342 -11.5737 -11.5737 -2.1117 -2.1117 -0.4656 -0.4656 -0.2981 -0.2981 -0.1489 -0.1489 0.0201 0.0201 0.2559 0.2559 0.5125 0.5125 1.1706 1.1706 1.4666 1.4666 1.4993 1.4993 1.7871 1.7871 2.0718 2.0718 2.1226 2.1226 2.2173 2.2173 2.6477 2.6477 2.7913 2.7913 2.9636 2.9636 3.0191 3.0191 3.2960 3.2960 3.3523 3.3523 3.5455 3.5455 3.5727 3.5727 3.6937 3.6937 3.7671 3.7671 4.0401 4.0401 4.0991 4.0991 4.1428 4.1428 5.6617 5.6617 7.4505 7.4505 7.4901 7.4901 7.7090 7.7090 7.7467 7.7467 7.7614 7.7614 8.5892 8.5892 8.9331 8.9331 9.3054 9.3054 10.8458 10.8458 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3120 ( 8562 PWs) bands (ev): -69.7414 -69.7414 -69.7407 -69.7407 -69.7400 -69.7400 -41.1343 -41.1343 -41.1274 -41.1274 -41.1205 -41.1205 -31.5025 -31.5025 -31.4586 -31.4586 -31.4261 -31.4261 -31.3543 -31.3543 -31.3473 -31.3473 -31.3278 -31.3278 -13.3508 -13.3508 -12.7665 -12.7665 -12.6029 -12.6029 -12.4572 -12.4572 -12.3631 -12.3631 -12.1224 -12.1224 -12.0946 -12.0946 -12.0729 -12.0729 -11.5581 -11.5581 -2.1092 -2.1092 -0.4615 -0.4615 -0.2947 -0.2947 -0.1433 -0.1433 -0.0016 -0.0016 0.2402 0.2402 0.4577 0.4577 0.6748 0.6748 0.9075 0.9075 0.9305 0.9305 1.1582 1.1582 1.5035 1.5035 1.6062 1.6062 1.7428 1.7428 1.7903 1.7903 2.1477 2.1477 2.3115 2.3115 2.9872 2.9872 3.2876 3.2876 3.3334 3.3334 3.7209 3.7209 3.8900 3.8900 3.9458 3.9458 3.9927 3.9927 4.0036 4.0036 4.1790 4.1790 4.1894 4.1894 6.6891 6.6891 7.5799 7.5799 7.8306 7.8306 7.9669 7.9669 8.0395 8.0395 8.0828 8.0828 8.6330 8.6330 9.0549 9.0549 9.4809 9.4809 12.0028 12.0028 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6239 ( 8584 PWs) bands (ev): -69.7412 -69.7412 -69.7405 -69.7405 -69.7398 -69.7398 -41.1370 -41.1370 -41.1302 -41.1302 -41.1233 -41.1233 -31.5016 -31.5016 -31.4568 -31.4568 -31.4278 -31.4278 -31.3807 -31.3807 -31.3748 -31.3748 -31.3521 -31.3521 -13.2932 -13.2932 -12.6728 -12.6728 -12.5615 -12.5615 -12.3862 -12.3862 -12.3588 -12.3588 -11.6769 -11.6769 -11.5863 -11.5863 -11.5549 -11.5549 -11.4168 -11.4168 -2.1078 -2.1078 -0.7829 -0.7829 -0.7475 -0.7475 -0.6746 -0.6746 -0.3176 -0.3176 -0.2195 -0.2195 -0.1062 -0.1062 -0.0291 -0.0291 0.1720 0.1720 0.3131 0.3131 0.5657 0.5657 0.6232 0.6232 0.6414 0.6414 0.7591 0.7591 0.8070 0.8070 2.0876 2.0876 2.1749 2.1749 2.6790 2.6790 2.9652 2.9652 3.0649 3.0649 3.9012 3.9012 4.0697 4.0697 4.2146 4.2146 4.3176 4.3176 4.3768 4.3768 4.4461 4.4461 4.6800 4.6800 7.6120 7.6120 8.1354 8.1354 8.4495 8.4495 8.6928 8.6928 8.8158 8.8158 8.8944 8.8944 9.1140 9.1140 9.2064 9.2064 9.9970 9.9970 12.7186 12.7186 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.9359 ( 8608 PWs) bands (ev): -69.7411 -69.7411 -69.7404 -69.7404 -69.7397 -69.7397 -41.1384 -41.1384 -41.1316 -41.1316 -41.1248 -41.1248 -31.5013 -31.5013 -31.4560 -31.4560 -31.4296 -31.4296 -31.3936 -31.3936 -31.3885 -31.3885 -31.3632 -31.3632 -13.2730 -13.2730 -12.6463 -12.6463 -12.5513 -12.5513 -12.3634 -12.3634 -12.3619 -12.3619 -11.6061 -11.6061 -11.2581 -11.2581 -11.2232 -11.2232 -11.1380 -11.1380 -2.1190 -2.1190 -1.5557 -1.5557 -1.5486 -1.5486 -1.4899 -1.4899 -0.3857 -0.3857 -0.3375 -0.3375 -0.2255 -0.2255 -0.0409 -0.0409 0.1725 0.1725 0.2382 0.2382 0.3277 0.3277 0.3517 0.3517 0.4447 0.4447 0.5358 0.5358 0.6153 0.6153 1.9368 1.9368 2.1767 2.1767 2.5417 2.5417 2.8633 2.8633 3.0846 3.0846 3.9316 3.9316 4.0837 4.0837 4.2490 4.2490 4.3828 4.3828 4.4294 4.4294 4.5293 4.5293 4.9477 4.9477 7.6407 7.6407 8.5014 8.5014 8.7537 8.7537 9.1135 9.1135 9.2162 9.2162 9.3606 9.3606 9.4812 9.4812 9.6035 9.6035 10.3751 10.3751 12.8201 12.8201 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8582 PWs) bands (ev): -69.7415 -69.7415 -69.7408 -69.7408 -69.7401 -69.7401 -41.1330 -41.1330 -41.1260 -41.1260 -41.1192 -41.1192 -31.5012 -31.5012 -31.4640 -31.4640 -31.4233 -31.4233 -31.3424 -31.3424 -31.3285 -31.3285 -31.3183 -31.3183 -13.3157 -13.3157 -13.0432 -13.0432 -12.6460 -12.6460 -12.5579 -12.5579 -12.3860 -12.3860 -12.3024 -12.3024 -12.2832 -12.2832 -11.9370 -11.9370 -11.7557 -11.7557 -1.6365 -1.6365 -1.4478 -1.4478 -0.3251 -0.3251 -0.1583 -0.1583 0.0159 0.0159 0.5951 0.5951 1.1443 1.1443 1.2466 1.2466 1.3622 1.3622 1.6034 1.6034 1.7047 1.7047 1.8097 1.8097 1.8896 1.8896 2.1843 2.1843 2.5963 2.5963 2.8649 2.8649 3.0959 3.0959 3.2569 3.2569 3.3498 3.3498 3.4146 3.4146 3.4623 3.4623 3.4958 3.4958 3.6151 3.6151 3.7884 3.7884 3.7985 3.7985 3.9430 3.9430 4.2287 4.2287 6.2749 6.2749 6.4750 6.4750 7.4669 7.4669 7.6313 7.6313 7.7124 7.7124 8.5011 8.5011 8.6597 8.6597 8.8097 8.8097 9.3482 9.3482 10.8480 10.8480 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3120 ( 8583 PWs) bands (ev): -69.7414 -69.7414 -69.7407 -69.7407 -69.7400 -69.7400 -41.1343 -41.1343 -41.1274 -41.1274 -41.1205 -41.1205 -31.5005 -31.5005 -31.4636 -31.4636 -31.4232 -31.4232 -31.3560 -31.3560 -31.3417 -31.3417 -31.3316 -31.3316 -13.2648 -13.2648 -12.9975 -12.9975 -12.5710 -12.5710 -12.4954 -12.4954 -12.2027 -12.2027 -12.1264 -12.1264 -12.1003 -12.1003 -11.8918 -11.8918 -11.7423 -11.7423 -1.6320 -1.6320 -1.4456 -1.4456 -0.3160 -0.3160 -0.1657 -0.1657 0.0115 0.0115 0.5304 0.5304 0.7430 0.7430 0.7630 0.7630 0.8496 0.8496 1.1149 1.1149 1.2594 1.2594 1.5143 1.5143 1.6351 1.6351 1.7269 1.7269 1.7960 1.7960 1.9339 1.9339 2.4022 2.4022 2.4640 2.4640 3.3644 3.3644 3.6551 3.6551 3.7755 3.7755 3.8099 3.8099 3.9416 3.9416 3.9612 3.9612 3.9923 3.9923 4.0820 4.0820 4.2188 4.2188 6.9393 6.9393 7.1170 7.1170 7.5573 7.5573 7.9540 7.9540 8.0153 8.0153 8.5599 8.5599 8.8555 8.8555 9.0034 9.0034 9.4383 9.4383 12.1564 12.1564 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.6239 ( 8597 PWs) bands (ev): -69.7412 -69.7412 -69.7405 -69.7405 -69.7398 -69.7398 -41.1370 -41.1370 -41.1302 -41.1302 -41.1233 -41.1233 -31.4991 -31.4991 -31.4635 -31.4635 -31.4240 -31.4240 -31.3826 -31.3826 -31.3674 -31.3674 -31.3573 -31.3573 -13.1979 -13.1979 -12.9481 -12.9481 -12.5174 -12.5174 -12.4506 -12.4506 -12.0080 -12.0080 -11.7765 -11.7765 -11.5874 -11.5874 -11.5378 -11.5378 -11.4875 -11.4875 -1.6259 -1.6259 -1.4618 -1.4618 -0.7516 -0.7516 -0.7089 -0.7089 -0.6005 -0.6005 -0.2242 -0.2242 -0.0439 -0.0439 0.0376 0.0376 0.1159 0.1159 0.1890 0.1890 0.6420 0.6420 0.6962 0.6962 0.7144 0.7144 1.2808 1.2808 1.5053 1.5053 1.6957 1.6957 1.9212 1.9212 1.9751 1.9751 3.4591 3.4591 3.5316 3.5316 3.7560 3.7560 3.7849 3.7849 4.0229 4.0229 4.3383 4.3383 4.3639 4.3639 4.6145 4.6145 4.6281 4.6281 7.5178 7.5178 8.1836 8.1836 8.4063 8.4063 8.5072 8.5072 8.8598 8.8598 8.9348 8.9348 9.2435 9.2435 9.5413 9.5413 9.8094 9.8094 13.0209 13.0209 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.9359 ( 8612 PWs) bands (ev): -69.7411 -69.7411 -69.7404 -69.7404 -69.7397 -69.7397 -41.1384 -41.1384 -41.1316 -41.1316 -41.1247 -41.1247 -31.4985 -31.4985 -31.4639 -31.4639 -31.4253 -31.4253 -31.3957 -31.3957 -31.3796 -31.3796 -31.3691 -31.3691 -13.1748 -13.1748 -12.9328 -12.9328 -12.5035 -12.5035 -12.4396 -12.4396 -11.9836 -11.9836 -11.7553 -11.7553 -11.2593 -11.2593 -11.2129 -11.2129 -11.1632 -11.1632 -1.6766 -1.6766 -1.6402 -1.6402 -1.5541 -1.5541 -1.4769 -1.4769 -1.2557 -1.2557 -0.2590 -0.2590 -0.2250 -0.2250 -0.1133 -0.1133 -0.0372 -0.0372 0.1127 0.1127 0.3715 0.3715 0.4138 0.4138 0.6841 0.6841 1.1236 1.1236 1.3359 1.3359 1.5476 1.5476 1.8843 1.8843 1.9681 1.9681 3.4276 3.4276 3.4788 3.4788 3.7039 3.7039 3.7974 3.7974 4.0297 4.0297 4.3994 4.3994 4.4154 4.4154 4.8249 4.8249 4.8386 4.8386 7.5447 7.5447 8.5182 8.5182 8.8234 8.8234 9.0040 9.0040 9.2545 9.2545 9.3933 9.3933 9.4545 9.4545 9.9472 9.9472 10.1928 10.1928 13.0774 13.0774 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2542 ev ! total energy = -767.12523081 Ry Harris-Foulkes estimate = -767.12523081 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -507.56138602 Ry hartree contribution = 286.61190854 Ry xc contribution = -187.10499278 Ry ewald contribution = -359.07076055 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file WO3.save init_run : 2.51s CPU 2.63s WALL ( 1 calls) electrons : 99.28s CPU 101.31s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.18s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 85.98s CPU 86.89s WALL ( 14 calls) sum_band : 11.76s CPU 12.34s WALL ( 14 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.14s CPU 0.14s WALL ( 15 calls) newd : 1.26s CPU 1.81s WALL ( 15 calls) mix_rho : 0.12s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.22s WALL ( 464 calls) cegterg : 83.31s CPU 84.17s WALL ( 224 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.08s WALL ( 224 calls) addusdens : 0.74s CPU 1.23s WALL ( 14 calls) Called by *egterg: h_psi : 47.16s CPU 47.76s WALL ( 1012 calls) s_psi : 3.89s CPU 3.87s WALL ( 1012 calls) g_psi : 0.14s CPU 0.13s WALL ( 772 calls) cdiaghg : 21.69s CPU 22.03s WALL ( 996 calls) cegterg:over : 4.33s CPU 4.22s WALL ( 772 calls) cegterg:upda : 3.67s CPU 3.62s WALL ( 772 calls) cegterg:last : 1.29s CPU 1.30s WALL ( 225 calls) cdiaghg:chol : 1.27s CPU 1.35s WALL ( 996 calls) cdiaghg:inve : 0.86s CPU 1.03s WALL ( 996 calls) cdiaghg:para : 1.78s CPU 1.82s WALL ( 1992 calls) Called by h_psi: h_psi:vloc : 38.46s CPU 39.22s WALL ( 1012 calls) h_psi:vnl : 8.42s CPU 8.31s WALL ( 1012 calls) add_vuspsi : 4.08s CPU 4.08s WALL ( 1012 calls) General routines calbec : 5.92s CPU 5.75s WALL ( 1236 calls) fft : 0.38s CPU 0.39s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 41.32s CPU 42.05s WALL ( 339624 calls) interpolate : 0.10s CPU 0.11s WALL ( 116 calls) Parallel routines fft_scatter : 14.89s CPU 14.89s WALL ( 340189 calls) PWSCF : 1m45.56s CPU 1m50.70s WALL This run was terminated on: 21: 0:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=