Program PWSCF v.5.1.1 starts on 3Jun2016 at 17:20:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 18 5 896 404 67 Max 31 19 6 903 417 72 Sum 1481 877 261 43187 19685 3295 bravais-lattice index = 14 lattice parameter (alat) = 7.5532 a.u. unit-cell volume = 438.0378 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.553235 celldm(2)= 1.000000 celldm(3)= 1.016512 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.016512 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.983756 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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) Nb 13.00 92.90640 Nb( 1.00) K 9.00 39.09830 K( 1.00) 8 Sym. Ops. (no 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C4 3 4 2s_v-2s_v 5 -5 6 -6 2s_d-2s_d 7 -7 -8 8 -E -1 -2C4 -3 -4 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1639593), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3279186), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.4918779), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1639593), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3279186), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.4918779), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1639593), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3279186), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.4918779), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1639593), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3279186), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.4918779), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1639593), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3279186), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.4918779), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1639593), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3279186), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.4918779), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1639593), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3279186), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.4918779), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1639593), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3279186), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.4918779), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1639593), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3279186), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.4918779), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1639593), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3279186), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.4918779), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 43187 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19685 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 112, 48) NL pseudopotentials 0.09 Mb ( 56, 110) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 898) G-vector shells 0.00 Mb ( 450) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 112, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 110, 2, 48) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 39.97984, renormalised to 40.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 29.5 secs per-process dynamical memory: 29.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 37.2 secs total energy = -274.08235647 Ry Harris-Foulkes estimate = -274.94394159 Ry estimated scf accuracy < 1.95993621 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.90E-03, avg # of iterations = 3.2 total cpu time spent up to now is 41.4 secs total energy = -274.52981823 Ry Harris-Foulkes estimate = -274.55334135 Ry estimated scf accuracy < 0.08534579 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 4.1 total cpu time spent up to now is 46.1 secs total energy = -274.54732213 Ry Harris-Foulkes estimate = -274.55013903 Ry estimated scf accuracy < 0.01967751 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-05, avg # of iterations = 3.0 total cpu time spent up to now is 49.8 secs total energy = -274.54854422 Ry Harris-Foulkes estimate = -274.54877177 Ry estimated scf accuracy < 0.00351529 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.79E-06, avg # of iterations = 4.8 total cpu time spent up to now is 54.6 secs total energy = -274.54909343 Ry Harris-Foulkes estimate = -274.54915447 Ry estimated scf accuracy < 0.00032166 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.04E-07, avg # of iterations = 4.0 total cpu time spent up to now is 59.2 secs total energy = -274.54917275 Ry Harris-Foulkes estimate = -274.54916521 Ry estimated scf accuracy < 0.00004949 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 3.0 total cpu time spent up to now is 63.6 secs total energy = -274.54918651 Ry Harris-Foulkes estimate = -274.54918468 Ry estimated scf accuracy < 0.00000660 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 3.1 total cpu time spent up to now is 68.5 secs total energy = -274.54918828 Ry Harris-Foulkes estimate = -274.54918876 Ry estimated scf accuracy < 0.00000208 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.21E-09, avg # of iterations = 2.6 total cpu time spent up to now is 72.0 secs total energy = -274.54918861 Ry Harris-Foulkes estimate = -274.54918859 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.69E-10, avg # of iterations = 4.0 total cpu time spent up to now is 77.3 secs total energy = -274.54918877 Ry Harris-Foulkes estimate = -274.54918889 Ry estimated scf accuracy < 0.00000037 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.69E-10, avg # of iterations = 2.3 total cpu time spent up to now is 80.7 secs total energy = -274.54918879 Ry Harris-Foulkes estimate = -274.54918880 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 3.9 total cpu time spent up to now is 85.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2501 PWs) bands (ev): -46.4395 -46.4395 -24.0173 -24.0173 -21.9597 -21.9597 -21.8922 -21.8922 -19.0354 -19.0354 -8.7979 -8.7979 -8.3498 -8.3498 -8.3383 -8.3383 -2.7514 -2.7514 -2.4918 -2.4918 -2.4880 -2.4880 5.9595 5.9595 6.1607 6.1607 6.1667 6.1667 6.8732 6.8732 6.8962 6.8962 7.2240 7.2240 7.3953 7.3953 7.5364 7.5364 7.5746 7.5746 9.9638 9.9638 10.5469 10.5469 10.6277 10.6277 13.8516 13.8517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1640 ( 2465 PWs) bands (ev): -46.4385 -46.4385 -24.0247 -24.0247 -21.9811 -21.9811 -21.8911 -21.8911 -19.0292 -19.0292 -8.7462 -8.7462 -8.3335 -8.3335 -8.2119 -8.2119 -2.7350 -2.7350 -2.4808 -2.4808 -2.4655 -2.4655 5.3738 5.3738 5.9121 5.9121 6.0089 6.0089 6.6539 6.6539 6.6980 6.6980 6.9674 6.9674 7.1168 7.1168 7.5519 7.5519 7.6031 7.6031 9.9909 9.9909 11.0737 11.0737 11.1514 11.1514 13.8587 13.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3279 ( 2473 PWs) bands (ev): -46.4377 -46.4377 -24.0399 -24.0399 -22.0226 -22.0226 -21.8889 -21.8889 -19.0170 -19.0170 -8.7377 -8.7377 -8.3237 -8.3237 -7.8035 -7.8035 -2.7056 -2.7056 -2.4664 -2.4664 -2.4089 -2.4089 3.9675 3.9675 5.6081 5.6081 5.6704 5.6704 6.4066 6.4066 6.4914 6.4914 6.5200 6.5200 6.9147 6.9147 7.5449 7.5449 7.6088 7.6088 10.0441 10.0441 12.0679 12.0679 12.1469 12.1469 13.8707 13.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4919 ( 2432 PWs) bands (ev): -46.4366 -46.4366 -24.0476 -24.0476 -22.0427 -22.0427 -21.8878 -21.8878 -19.0109 -19.0109 -8.7514 -8.7514 -8.3188 -8.3188 -7.5577 -7.5577 -2.6922 -2.6922 -2.4592 -2.4592 -2.3783 -2.3783 3.3016 3.3016 5.4602 5.4602 5.5099 5.5099 6.3076 6.3076 6.3717 6.3717 6.4230 6.4230 6.8191 6.8191 7.5363 7.5363 7.6048 7.6048 10.0710 10.0710 12.5675 12.5675 12.6488 12.6488 13.8766 13.8766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2471 PWs) bands (ev): -46.4385 -46.4385 -24.0264 -24.0240 -21.9707 -21.9657 -21.9095 -21.9084 -19.0287 -19.0283 -8.7538 -8.7478 -8.3419 -8.3411 -8.1802 -8.1673 -2.7374 -2.7336 -2.4827 -2.4817 -2.4666 -2.4631 5.3792 5.3867 5.9802 6.0144 6.1078 6.1113 6.4934 6.5114 6.7565 6.7641 7.1367 7.1391 7.1650 7.1718 7.1974 7.1998 7.4038 7.4381 10.5533 10.5952 10.7215 10.7715 10.9088 10.9617 13.9165 13.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1640 ( 2472 PWs) bands (ev): -46.4380 -46.4380 -24.0338 -24.0313 -21.9911 -21.9864 -21.9089 -21.9080 -19.0236 -19.0232 -8.6701 -8.6688 -8.2450 -8.2378 -8.1632 -8.1472 -2.7288 -2.7262 -2.4837 -2.4826 -2.4426 -2.4405 5.1688 5.2156 5.3751 5.4596 5.9212 5.9237 6.1658 6.1895 6.5238 6.5248 7.0103 7.0152 7.1589 7.1594 7.2304 7.2339 7.3647 7.3717 10.7132 10.7253 11.1336 11.1483 11.3163 11.3620 14.3513 14.3563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3279 ( 2458 PWs) bands (ev): -46.4369 -46.4369 -24.0487 -24.0461 -22.0317 -22.0270 -21.9070 -21.9064 -19.0134 -19.0132 -8.6297 -8.6244 -8.1902 -8.1876 -7.8135 -7.8121 -2.7086 -2.7085 -2.4687 -2.4687 -2.4135 -2.4135 3.9531 3.9561 4.9451 4.9490 5.5920 5.5976 5.8286 5.8494 6.2869 6.2933 6.7475 6.7598 7.1489 7.1514 7.2579 7.2586 7.3853 7.3864 10.7699 10.7712 12.1047 12.1067 12.1897 12.2295 14.5041 14.5168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.4919 ( 2462 PWs) bands (ev): -46.4364 -46.4364 -24.0563 -24.0537 -22.0515 -22.0468 -21.9059 -21.9054 -19.0084 -19.0082 -8.6337 -8.6267 -8.1872 -8.1842 -7.5729 -7.5689 -2.6986 -2.6966 -2.4581 -2.4575 -2.4048 -2.4034 3.2975 3.2997 4.7559 4.7693 5.4347 5.4400 5.7510 5.7837 6.2109 6.2184 6.6603 6.6740 7.1330 7.1354 7.2609 7.2624 7.3525 7.3526 10.7925 10.7926 12.5923 12.5934 12.6630 12.7029 14.5314 14.5487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2462 PWs) bands (ev): -46.4372 -46.4372 -24.0429 -24.0404 -22.0040 -21.9985 -21.9253 -21.9236 -19.0152 -19.0148 -8.7525 -8.7486 -8.3302 -8.3299 -7.7073 -7.6950 -2.7072 -2.7036 -2.4637 -2.4633 -2.4174 -2.4133 3.9976 4.0111 5.8106 5.8509 5.9377 5.9496 6.1902 6.2371 6.3520 6.3626 6.5770 6.5887 6.9237 6.9311 6.9620 6.9670 7.3005 7.3073 10.6527 10.6585 11.9125 11.9357 12.0064 12.0403 13.9044 13.9184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1640 ( 2457 PWs) bands (ev): -46.4366 -46.4366 -24.0498 -24.0473 -22.0192 -22.0136 -21.9298 -21.9280 -19.0122 -19.0118 -8.6391 -8.6376 -8.2217 -8.2206 -7.7170 -7.7062 -2.7096 -2.7070 -2.4669 -2.4657 -2.4192 -2.4172 3.9699 3.9795 5.1268 5.1477 5.5956 5.6201 5.8332 5.8398 6.1162 6.1210 6.7668 6.7710 6.9827 6.9858 7.0355 7.0392 7.3566 7.3603 11.1570 11.1656 11.9456 11.9598 12.2054 12.2388 14.5096 14.5128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3279 ( 2454 PWs) bands (ev): -46.4356 -46.4356 -24.0641 -24.0615 -22.0534 -22.0478 -21.9333 -21.9318 -19.0062 -19.0059 -8.5356 -8.5333 -7.8627 -7.8571 -7.7197 -7.7189 -2.7130 -2.7123 -2.4695 -2.4689 -2.4257 -2.4256 3.7581 3.7613 4.1665 4.1715 4.6413 4.6491 5.5136 5.5205 5.8782 5.8858 6.8141 6.8173 6.9791 6.9820 7.0031 7.0062 7.8478 7.8486 11.9391 11.9593 12.1526 12.1749 12.7650 12.7929 14.9327 14.9346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.4919 ( 2456 PWs) bands (ev): -46.4352 -46.4352 -24.0713 -24.0687 -22.0713 -22.0658 -21.9337 -21.9323 -19.0032 -19.0030 -8.5132 -8.5097 -7.7718 -7.7537 -7.5955 -7.5805 -2.7151 -2.7117 -2.4750 -2.4707 -2.4275 -2.4266 3.2735 3.2783 3.9258 3.9342 4.4222 4.4453 5.3482 5.3540 5.8059 5.8130 6.8472 6.8580 6.9637 6.9713 7.0078 7.0080 7.9857 7.9859 11.9798 11.9835 12.6295 12.6341 13.1251 13.1519 15.0168 15.0200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2460 PWs) bands (ev): -46.4366 -46.4366 -24.0500 -24.0500 -22.0224 -22.0224 -21.9267 -21.9267 -19.0083 -19.0083 -8.7665 -8.7665 -8.3243 -8.3243 -7.4202 -7.4202 -2.6911 -2.6911 -2.4540 -2.4540 -2.3893 -2.3893 3.3350 3.3350 5.6866 5.6866 5.8409 5.8409 6.1438 6.1438 6.2411 6.2411 6.2982 6.2982 6.8175 6.8175 6.9283 6.9283 7.2767 7.2767 10.6852 10.6852 12.4985 12.4985 12.6282 12.6282 13.8911 13.8911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1640 ( 2460 PWs) bands (ev): -46.4361 -46.4361 -24.0568 -24.0568 -22.0350 -22.0350 -21.9334 -21.9334 -19.0064 -19.0064 -8.6446 -8.6446 -8.2172 -8.2172 -7.4337 -7.4337 -2.6964 -2.6964 -2.4516 -2.4516 -2.4143 -2.4143 3.3283 3.3283 4.9242 4.9242 5.5215 5.5215 5.7777 5.7777 5.9315 5.9315 6.6669 6.6669 6.9356 6.9356 7.0068 7.0068 7.3034 7.3034 11.1900 11.1900 12.5147 12.5147 12.7699 12.7699 14.5298 14.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3279 ( 2468 PWs) bands (ev): -46.4353 -46.4353 -24.0707 -24.0707 -22.0652 -22.0652 -21.9407 -21.9407 -19.0024 -19.0024 -8.5141 -8.5141 -7.8567 -7.8567 -7.4580 -7.4580 -2.7125 -2.7125 -2.4729 -2.4729 -2.4283 -2.4283 3.2952 3.2952 4.1049 4.1049 4.1985 4.1985 5.5014 5.5014 5.6569 5.6569 6.8619 6.8619 6.9326 6.9326 6.9507 6.9507 7.9633 7.9633 12.1520 12.1520 12.5386 12.5386 13.2030 13.2030 15.0182 15.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.4919 ( 2456 PWs) bands (ev): -46.4346 -46.4346 -24.0777 -24.0777 -22.0816 -22.0816 -21.9424 -21.9424 -19.0004 -19.0004 -8.4793 -8.4793 -7.6341 -7.6341 -7.4594 -7.4594 -2.7233 -2.7233 -2.4918 -2.4918 -2.4217 -2.4217 3.1747 3.1747 3.5475 3.5475 3.9332 3.9332 5.3215 5.3215 5.5971 5.5971 6.9248 6.9248 6.9547 6.9547 6.9595 6.9595 8.1791 8.1791 12.5337 12.5337 12.6501 12.6501 13.5016 13.5016 15.1127 15.1127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2444 PWs) bands (ev): -46.4375 -46.4375 -24.0347 -24.0313 -21.9741 -21.9686 -21.9307 -21.9306 -19.0229 -19.0225 -8.6833 -8.6693 -8.2403 -8.2126 -8.1382 -8.1357 -2.7327 -2.7260 -2.4881 -2.4859 -2.4444 -2.4347 5.2897 5.3003 5.4122 5.4150 5.9645 5.9864 6.1708 6.1972 6.4450 6.4480 6.5548 6.5589 7.1830 7.1900 7.4135 7.4635 7.4973 7.4983 10.7791 10.8758 10.9852 11.0207 11.2106 11.2507 14.3193 14.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1640 ( 2467 PWs) bands (ev): -46.4374 -46.4374 -24.0419 -24.0384 -21.9953 -21.9897 -21.9294 -21.9294 -19.0186 -19.0182 -8.5478 -8.5406 -8.1741 -8.1536 -8.1265 -8.1240 -2.7359 -2.7304 -2.5032 -2.5029 -2.4168 -2.4104 5.1036 5.1729 5.2182 5.2618 5.3671 5.4391 6.0278 6.0309 6.1471 6.1482 6.4469 6.4743 7.2425 7.2495 7.3314 7.3386 7.5053 7.5075 11.0934 11.1468 11.3558 11.3722 11.3976 11.4636 15.3236 15.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3279 ( 2458 PWs) bands (ev): -46.4363 -46.4363 -24.0566 -24.0529 -22.0365 -22.0307 -21.9269 -21.9268 -19.0099 -19.0096 -8.4580 -8.4464 -8.1181 -8.1178 -7.8144 -7.8127 -2.7325 -2.7294 -2.5025 -2.5015 -2.4065 -2.4021 3.9469 3.9506 4.8890 4.8899 5.0045 5.0108 5.7116 5.7255 5.8971 5.8976 6.3979 6.3988 7.2371 7.2376 7.3447 7.3484 7.5065 7.5090 11.2317 11.2393 12.1777 12.1901 12.2541 12.2839 15.4146 15.4401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.4919 ( 2464 PWs) bands (ev): -46.4359 -46.4359 -24.0641 -24.0603 -22.0565 -22.0506 -21.9256 -21.9256 -19.0056 -19.0053 -8.4575 -8.4421 -8.1105 -8.1100 -7.5787 -7.5725 -2.7272 -2.7255 -2.4836 -2.4815 -2.4238 -2.4201 3.2990 3.3016 4.6933 4.7069 4.8725 4.8808 5.6267 5.6515 5.8374 5.8401 6.4059 6.4122 7.2110 7.2115 7.3355 7.3391 7.4698 7.4736 11.2644 11.2678 12.6391 12.6489 12.7182 12.7466 15.4121 15.4413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2464 PWs) bands (ev): -46.4366 -46.4366 -24.0508 -24.0474 -22.0026 -21.9970 -21.9528 -21.9479 -19.0115 -19.0112 -8.6527 -8.6377 -8.1996 -8.1763 -7.7162 -7.7036 -2.7170 -2.7070 -2.4758 -2.4674 -2.4248 -2.4124 3.9869 3.9997 5.1622 5.1676 5.5711 5.5771 5.7918 5.8143 6.1282 6.1661 6.5081 6.5154 6.8482 6.8549 7.3125 7.3622 7.5026 7.5056 10.9266 10.9957 11.9632 12.0237 12.1741 12.2166 14.4062 14.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1640 ( 2459 PWs) bands (ev): -46.4361 -46.4361 -24.0577 -24.0542 -22.0177 -22.0119 -21.9568 -21.9529 -19.0086 -19.0083 -8.4818 -8.4707 -8.1450 -8.1255 -7.7184 -7.7073 -2.7370 -2.7275 -2.5071 -2.5023 -2.4118 -2.4033 3.9642 3.9738 4.9990 5.0226 5.2430 5.2688 5.4904 5.5027 5.6228 5.6739 6.2892 6.3254 7.2119 7.2249 7.2855 7.2944 7.5366 7.5389 11.3620 11.4166 12.1212 12.1866 12.2467 12.3114 15.3199 15.3422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3279 ( 2459 PWs) bands (ev): -46.4351 -46.4351 -24.0717 -24.0681 -22.0534 -22.0476 -21.9584 -21.9559 -19.0027 -19.0025 -8.3055 -8.2953 -7.8473 -7.8415 -7.7061 -7.7053 -2.7647 -2.7557 -2.5396 -2.5344 -2.4360 -2.4271 3.7768 3.7784 4.1576 4.1597 4.6461 4.6601 5.0663 5.0801 5.3905 5.3975 6.0937 6.1018 7.3098 7.3138 7.4586 7.4617 7.8556 7.8567 12.1351 12.1893 12.2912 12.3423 12.7968 12.8264 16.0313 16.0544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.4919 ( 2460 PWs) bands (ev): -46.4346 -46.4346 -24.0789 -24.0752 -22.0721 -22.0661 -21.9580 -21.9559 -18.9998 -18.9996 -8.2799 -8.2647 -7.7523 -7.7333 -7.5842 -7.5672 -2.7738 -2.7648 -2.5385 -2.5300 -2.4732 -2.4608 3.2856 3.2893 3.9552 3.9641 4.4503 4.4722 4.9254 4.9330 5.3682 5.3746 6.0676 6.0831 7.3499 7.3572 7.4473 7.4533 7.9933 7.9936 12.2264 12.2377 12.7113 12.7447 13.1556 13.1823 16.1017 16.1271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2472 PWs) bands (ev): -46.4361 -46.4361 -24.0586 -24.0562 -22.0225 -22.0210 -21.9543 -21.9489 -19.0058 -19.0058 -8.6577 -8.6433 -8.1957 -8.1726 -7.4324 -7.4316 -2.7072 -2.6938 -2.4649 -2.4473 -2.4200 -2.4159 3.3256 3.3274 4.9759 4.9776 5.4889 5.4892 5.6604 5.6673 6.0123 6.0585 6.5728 6.5807 6.6286 6.6321 7.2942 7.3461 7.4520 7.4538 10.9576 11.0248 12.5619 12.6207 12.6908 12.7469 14.3849 14.4078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1640 ( 2462 PWs) bands (ev): -46.4355 -46.4355 -24.0653 -24.0628 -22.0338 -22.0331 -21.9616 -21.9570 -19.0035 -19.0035 -8.4834 -8.4721 -8.1363 -8.1169 -7.4379 -7.4373 -2.7335 -2.7203 -2.4909 -2.4805 -2.4304 -2.4273 3.3210 3.3227 4.8363 4.8372 5.2082 5.2113 5.2720 5.3033 5.5113 5.5858 6.2982 6.3343 7.1993 7.2065 7.2172 7.2224 7.5004 7.5032 11.3984 11.4502 12.6522 12.7009 12.7840 12.8305 15.2932 15.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3279 ( 2462 PWs) bands (ev): -46.4346 -46.4346 -24.0790 -24.0765 -22.0644 -22.0635 -21.9681 -21.9649 -18.9990 -18.9990 -8.2818 -8.2728 -7.8340 -7.8315 -7.4464 -7.4464 -2.7751 -2.7614 -2.5399 -2.5360 -2.4724 -2.4620 3.2934 3.2948 4.0933 4.0946 4.3030 4.3038 5.0720 5.0763 5.1566 5.1572 6.0824 6.0905 7.3328 7.3342 7.4498 7.4504 7.9710 7.9714 12.2612 12.3028 12.7266 12.7388 13.2240 13.2329 16.0979 16.1201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.4919 ( 2444 PWs) bands (ev): -46.4338 -46.4338 -24.0860 -24.0834 -22.0817 -22.0802 -21.9690 -21.9664 -18.9968 -18.9968 -8.2441 -8.2298 -7.6184 -7.6086 -7.4413 -7.4400 -2.7920 -2.7780 -2.5524 -2.5488 -2.5114 -2.4931 3.1792 3.1798 3.5402 3.5420 4.0825 4.0835 4.9208 4.9310 5.1670 5.1671 6.0411 6.0587 7.3862 7.3886 7.4787 7.4789 8.1883 8.1885 12.6891 12.7261 12.7776 12.7839 13.5244 13.5298 16.1813 16.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2460 PWs) bands (ev): -46.4354 -46.4354 -24.0662 -24.0628 -22.0055 -22.0049 -21.9945 -21.9896 -19.0042 -19.0041 -8.5609 -8.5480 -7.7955 -7.7654 -7.6904 -7.6855 -2.7280 -2.7175 -2.4851 -2.4752 -2.4421 -2.4211 3.8189 3.8240 4.1771 4.1953 4.5156 4.5192 5.6654 5.6872 5.8194 5.8232 6.5542 6.5706 6.8830 6.8836 7.0158 7.0412 8.0160 8.0172 11.8817 11.9663 12.0945 12.1209 12.8067 12.8243 14.6426 14.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1640 ( 2463 PWs) bands (ev): -46.4350 -46.4350 -24.0729 -24.0694 -22.0171 -22.0113 -22.0028 -22.0027 -19.0014 -19.0013 -8.3467 -8.3354 -7.7847 -7.7571 -7.6780 -7.6735 -2.7715 -2.7610 -2.5444 -2.5433 -2.4423 -2.4302 3.8126 3.8182 4.1464 4.1616 4.5671 4.5726 5.1969 5.2168 5.4017 5.4055 5.9021 5.9308 7.2437 7.2489 7.3375 7.3388 8.0149 8.0162 12.1626 12.2282 12.3149 12.3368 12.8285 12.8502 15.7169 15.7415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3279 ( 2445 PWs) bands (ev): -46.4337 -46.4337 -24.0864 -24.0828 -22.0576 -22.0517 -22.0004 -22.0003 -18.9957 -18.9956 -7.9218 -7.9078 -7.7232 -7.7192 -7.6444 -7.6443 -2.8436 -2.8328 -2.6206 -2.6193 -2.5166 -2.5043 3.7875 3.7957 3.8235 3.8270 4.3615 4.3678 4.7988 4.7990 4.9383 4.9393 4.9561 4.9615 7.7484 7.7486 7.8279 7.8281 8.0225 8.0240 12.7216 12.7773 12.8555 12.8685 12.9187 12.9814 17.1879 17.1967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.4919 ( 2430 PWs) bands (ev): -46.4330 -46.4330 -24.0934 -24.0897 -22.0774 -22.0715 -21.9990 -21.9990 -18.9929 -18.9928 -7.8284 -7.7846 -7.6632 -7.6453 -7.5511 -7.5342 -2.8725 -2.8617 -2.6396 -2.6310 -2.5863 -2.5670 3.2953 3.2971 3.7843 3.7915 4.2305 4.2371 4.6895 4.7117 4.7801 4.7873 4.8993 4.8995 7.9196 7.9207 7.9659 7.9660 8.0503 8.0518 12.8525 12.8722 13.1649 13.1816 13.2462 13.2819 17.2887 17.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2472 PWs) bands (ev): -46.4350 -46.4350 -24.0736 -24.0712 -22.0278 -22.0260 -21.9960 -21.9903 -19.0006 -19.0006 -8.5383 -8.5281 -7.7612 -7.7398 -7.4527 -7.4503 -2.7310 -2.7198 -2.4909 -2.4883 -2.4379 -2.4291 3.2789 3.2831 4.0739 4.0908 4.2018 4.2019 5.5655 5.5694 5.6847 5.7041 6.6806 6.7026 6.7437 6.7447 6.9781 6.9931 8.1474 8.1482 11.9955 12.0555 12.6131 12.6316 13.2123 13.2266 14.6327 14.6606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1640 ( 2462 PWs) bands (ev): -46.4343 -46.4343 -24.0801 -24.0777 -22.0322 -22.0306 -22.0111 -22.0055 -18.9978 -18.9978 -8.3222 -8.3132 -7.7423 -7.7228 -7.4426 -7.4405 -2.7828 -2.7710 -2.5494 -2.5457 -2.4757 -2.4673 3.2790 3.2831 4.0538 4.0690 4.3002 4.3002 5.1192 5.1213 5.2785 5.2988 5.8826 5.9073 7.2773 7.2821 7.2957 7.2973 8.1511 8.1521 12.2598 12.3048 12.7862 12.8061 13.2312 13.2477 15.7069 15.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3279 ( 2436 PWs) bands (ev): -46.4330 -46.4330 -24.0935 -24.0909 -22.0637 -22.0615 -22.0162 -22.0142 -18.9922 -18.9922 -7.8748 -7.8656 -7.6784 -7.6768 -7.4195 -7.4192 -2.8754 -2.8617 -2.6445 -2.6407 -2.5808 -2.5705 3.2685 3.2720 3.8270 3.8356 4.4286 4.4319 4.4482 4.4483 4.6782 4.6790 4.9878 4.9935 7.7968 7.7978 7.9407 7.9424 8.1631 8.1649 12.8490 12.8827 13.1838 13.2347 13.2987 13.3457 17.0911 17.0993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.4919 ( 2436 PWs) bands (ev): -46.4325 -46.4325 -24.1003 -24.0977 -22.0830 -22.0801 -22.0155 -22.0141 -18.9894 -18.9894 -7.7472 -7.7058 -7.5735 -7.5353 -7.4018 -7.3986 -2.9162 -2.9013 -2.6730 -2.6657 -2.6636 -2.6408 3.1877 3.1886 3.4334 3.4366 4.2254 4.2302 4.3759 4.3769 4.6696 4.6698 4.8099 4.8257 7.9867 7.9872 8.1410 8.1441 8.2070 8.2104 13.1908 13.2234 13.2780 13.2987 13.5747 13.5892 17.0588 17.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2464 PWs) bands (ev): -46.4342 -46.4342 -24.0801 -24.0801 -22.0400 -22.0400 -22.0025 -22.0025 -18.9980 -18.9980 -8.4998 -8.4998 -7.5242 -7.5242 -7.4182 -7.4182 -2.7401 -2.7401 -2.5134 -2.5134 -2.4282 -2.4282 3.1236 3.1236 3.5555 3.5555 3.9199 3.9199 5.5069 5.5069 5.5271 5.5271 6.7844 6.7844 6.8161 6.8161 6.8298 6.8298 8.3612 8.3612 12.5939 12.5939 12.6659 12.6659 13.5685 13.5685 14.6235 14.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1640 ( 2468 PWs) bands (ev): -46.4338 -46.4338 -24.0865 -24.0865 -22.0387 -22.0387 -22.0236 -22.0236 -18.9950 -18.9950 -8.2822 -8.2822 -7.5057 -7.5057 -7.4013 -7.4013 -2.7976 -2.7976 -2.5688 -2.5688 -2.5042 -2.5042 3.1267 3.1267 3.5502 3.5502 4.0637 4.0637 5.1277 5.1277 5.1417 5.1417 5.8270 5.8270 7.3037 7.3037 7.3207 7.3207 8.3696 8.3696 12.7775 12.7775 12.8497 12.8497 13.5867 13.5867 15.6939 15.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3279 ( 2428 PWs) bands (ev): -46.4323 -46.4323 -24.0996 -24.0996 -22.0646 -22.0646 -22.0361 -22.0361 -18.9888 -18.9888 -7.8165 -7.8165 -7.4608 -7.4608 -7.3666 -7.3666 -2.9128 -2.9128 -2.6793 -2.6793 -2.6481 -2.6481 3.1330 3.1330 3.4641 3.4641 4.3467 4.3467 4.3521 4.3521 4.6839 4.6839 4.6898 4.6898 7.9536 7.9536 7.9680 7.9680 8.3866 8.3866 13.2416 13.2416 13.3119 13.3119 13.6250 13.6250 16.9002 16.9002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.4919 ( 2456 PWs) bands (ev): -46.4322 -46.4322 -24.1064 -24.1064 -22.0846 -22.0846 -22.0348 -22.0348 -18.9858 -18.9858 -7.5868 -7.5868 -7.4109 -7.4109 -7.3488 -7.3488 -2.9705 -2.9705 -2.7347 -2.7347 -2.7167 -2.7167 3.1361 3.1361 3.2150 3.2150 3.9100 3.9100 4.4865 4.4865 4.5215 4.5215 4.5246 4.5246 8.2094 8.2094 8.2218 8.2218 8.3954 8.3954 13.5475 13.5475 13.5702 13.5702 13.6898 13.6898 16.9637 16.9638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3638 ev ! total energy = -274.54918882 Ry Harris-Foulkes estimate = -274.54918882 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.17375808 Ry hartree contribution = 58.49819643 Ry xc contribution = -52.31725828 Ry ewald contribution = -205.55636890 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file KNbO3.save init_run : 10.70s CPU 15.48s WALL ( 1 calls) electrons : 54.43s CPU 57.09s WALL ( 1 calls) Called by init_run: wfcinit : 3.72s CPU 5.75s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 42.83s CPU 44.16s WALL ( 12 calls) sum_band : 6.56s CPU 6.66s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.03s WALL ( 13 calls) newd : 0.92s CPU 0.92s WALL ( 13 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.09s WALL ( 1000 calls) cegterg : 41.55s CPU 42.48s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.58s WALL ( 480 calls) addusdens : 0.41s CPU 0.40s WALL ( 12 calls) Called by *egterg: h_psi : 24.88s CPU 25.69s WALL ( 2127 calls) s_psi : 2.98s CPU 3.04s WALL ( 2127 calls) g_psi : 0.04s CPU 0.04s WALL ( 1607 calls) cdiaghg : 12.82s CPU 13.01s WALL ( 2087 calls) cegterg:over : 1.59s CPU 1.54s WALL ( 1607 calls) cegterg:upda : 1.23s CPU 1.21s WALL ( 1607 calls) cegterg:last : 0.49s CPU 0.50s WALL ( 480 calls) cdiaghg:chol : 0.64s CPU 0.64s WALL ( 2087 calls) cdiaghg:inve : 0.40s CPU 0.44s WALL ( 2087 calls) cdiaghg:para : 0.88s CPU 0.94s WALL ( 4174 calls) Called by h_psi: h_psi:vloc : 21.14s CPU 21.83s WALL ( 2127 calls) h_psi:vnl : 3.70s CPU 3.81s WALL ( 2127 calls) add_vuspsi : 1.79s CPU 1.87s WALL ( 2127 calls) General routines calbec : 2.56s CPU 2.63s WALL ( 2607 calls) fft : 0.08s CPU 0.10s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 23.34s CPU 24.17s WALL ( 287000 calls) interpolate : 0.03s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 12.89s CPU 13.31s WALL ( 287487 calls) PWSCF : 1m 9.78s CPU 7m17.65s WALL This run was terminated on: 17:27:27 3Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=