Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:47:32 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 124 70 20 3916 1664 258 Max 125 71 21 3918 1675 261 Sum 4469 2537 733 141019 60139 9327 bravais-lattice index = 14 lattice parameter (alat) = 13.1353 a.u. unit-cell volume = 1424.4288 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 13.135296 celldm(2)= 1.000000 celldm(3)= 0.628523 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 0.628523 ) 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 1.591032 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 1.00) B 3.00 10.81100 B( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3142615 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3142615 ) isym = 5 inversion 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 [0,0,1] 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. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3142615 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3142615 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 24 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 0.2651720), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5303440), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7955159), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2651720), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.5303440), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7955159), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2651720), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.5303440), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7955159), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2651720), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.5303440), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7955159), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2651720), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.5303440), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7955159), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2651720), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.5303440), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7955159), wk = 0.0104167 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 = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 141019 G-vectors FFT dimensions: ( 75, 75, 48) Smooth grid: 60139 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 428, 58) NL pseudopotentials 0.51 Mb ( 214, 156) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 3918) G-vector shells 0.01 Mb ( 1883) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.52 Mb ( 428, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.28 Mb ( 156, 2, 58) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.98901, renormalised to 48.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 12.3 secs total energy = -193.02894128 Ry Harris-Foulkes estimate = -195.56991760 Ry estimated scf accuracy < 3.92386586 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-03, avg # of iterations = 2.6 total cpu time spent up to now is 17.7 secs total energy = -193.92201588 Ry Harris-Foulkes estimate = -194.32758066 Ry estimated scf accuracy < 0.71747314 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 6.5 total cpu time spent up to now is 25.3 secs total energy = -194.10490081 Ry Harris-Foulkes estimate = -194.11100369 Ry estimated scf accuracy < 0.01742488 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.63E-05, avg # of iterations = 10.8 total cpu time spent up to now is 35.4 secs total energy = -194.11514514 Ry Harris-Foulkes estimate = -194.11603431 Ry estimated scf accuracy < 0.00171836 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.58E-06, avg # of iterations = 11.7 total cpu time spent up to now is 44.5 secs total energy = -194.11550401 Ry Harris-Foulkes estimate = -194.11552357 Ry estimated scf accuracy < 0.00011102 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 3.5 total cpu time spent up to now is 50.1 secs total energy = -194.11552949 Ry Harris-Foulkes estimate = -194.11552706 Ry estimated scf accuracy < 0.00000915 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 4.0 total cpu time spent up to now is 56.5 secs total energy = -194.11553160 Ry Harris-Foulkes estimate = -194.11553210 Ry estimated scf accuracy < 0.00000076 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 4.1 total cpu time spent up to now is 62.9 secs total energy = -194.11553180 Ry Harris-Foulkes estimate = -194.11553182 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 3.1 total cpu time spent up to now is 68.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7489 PWs) bands (ev): -40.0463 -40.0463 -40.0461 -40.0461 -21.2756 -21.2756 -21.2705 -21.2705 -20.9102 -20.9102 -20.9072 -20.9072 -20.8733 -20.8733 -20.8724 -20.8724 -8.6436 -8.6436 -7.8248 -7.8248 -7.8204 -7.8204 -7.7113 -7.7113 -4.4786 -4.4786 -3.4548 -3.4548 -3.1399 -3.1399 -3.1360 -3.1360 -2.7230 -2.7230 -1.7950 -1.7950 -1.6364 -1.6364 -1.6363 -1.6363 -1.6287 -1.6287 -1.6263 -1.6263 -1.2779 -1.2779 -1.0556 -1.0556 4.1352 4.1352 4.3062 4.3062 4.7550 4.7550 4.9655 4.9655 4.9704 4.9704 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 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 0.2652 ( 7474 PWs) bands (ev): -40.0460 -40.0460 -40.0459 -40.0459 -21.2771 -21.2771 -21.2726 -21.2726 -20.9118 -20.9118 -20.9101 -20.9101 -20.8754 -20.8754 -20.8739 -20.8739 -8.5379 -8.5379 -7.8011 -7.8011 -7.7973 -7.7973 -7.7080 -7.7080 -4.3652 -4.3652 -3.4579 -3.4579 -3.1525 -3.1525 -3.1497 -3.1497 -2.6333 -2.6333 -2.1055 -2.1055 -1.8869 -1.8869 -1.8847 -1.8847 -1.5403 -1.5403 -1.5396 -1.5396 -1.3481 -1.3481 -1.2460 -1.2460 4.3998 4.3998 4.5555 4.5555 4.7427 4.7427 4.9722 4.9722 4.9768 4.9768 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 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 0.5303 ( 7498 PWs) bands (ev): -40.0454 -40.0454 -40.0453 -40.0453 -21.2800 -21.2800 -21.2776 -21.2776 -20.9168 -20.9168 -20.9167 -20.9167 -20.8777 -20.8777 -20.8760 -20.8760 -8.2659 -8.2659 -7.7582 -7.7582 -7.7518 -7.7518 -7.7500 -7.7500 -4.0739 -4.0739 -3.5275 -3.5275 -3.1830 -3.1830 -3.1822 -3.1822 -2.5037 -2.5037 -2.4381 -2.4381 -2.1514 -2.1514 -2.1491 -2.1491 -1.8553 -1.8553 -1.5841 -1.5841 -1.5839 -1.5839 -1.4166 -1.4166 4.7077 4.7077 4.9996 4.9996 5.0126 5.0126 5.0141 5.0141 5.0674 5.0675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7955 ( 7570 PWs) bands (ev): -40.0451 -40.0451 -40.0451 -40.0451 -21.2810 -21.2810 -21.2810 -21.2810 -20.9202 -20.9202 -20.9202 -20.9202 -20.8773 -20.8773 -20.8773 -20.8773 -7.9555 -7.9555 -7.9555 -7.9555 -7.7263 -7.7263 -7.7263 -7.7263 -3.7439 -3.7439 -3.7439 -3.7439 -3.2011 -3.2011 -3.2011 -3.2011 -2.5496 -2.5496 -2.5496 -2.5496 -2.2605 -2.2605 -2.2605 -2.2605 -1.7639 -1.7639 -1.7639 -1.7639 -1.6203 -1.6203 -1.6203 -1.6203 4.8623 4.8623 4.8623 4.8623 5.0173 5.0173 5.0173 5.0173 5.5339 5.5340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 7492 PWs) bands (ev): -40.0463 -40.0463 -40.0462 -40.0462 -21.2749 -21.2749 -21.2713 -21.2713 -20.9097 -20.9097 -20.9076 -20.9076 -20.8732 -20.8732 -20.8726 -20.8726 -8.5499 -8.5499 -7.9879 -7.9879 -7.8095 -7.8095 -7.7019 -7.7019 -4.3096 -4.3096 -3.6157 -3.6157 -3.1684 -3.1684 -3.0370 -3.0370 -2.5805 -2.5805 -1.8162 -1.8162 -1.8119 -1.8119 -1.6458 -1.6458 -1.6150 -1.6150 -1.5452 -1.5452 -1.3345 -1.3345 -1.1318 -1.1318 4.2282 4.2282 4.3595 4.3595 4.8868 4.8868 5.0249 5.0249 5.0521 5.0521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2652 ( 7511 PWs) bands (ev): -40.0460 -40.0460 -40.0459 -40.0459 -21.2765 -21.2765 -21.2733 -21.2733 -20.9118 -20.9118 -20.9100 -20.9100 -20.8755 -20.8755 -20.8741 -20.8741 -8.4510 -8.4510 -7.9401 -7.9401 -7.7905 -7.7905 -7.7027 -7.7027 -4.2107 -4.2107 -3.5855 -3.5855 -3.2020 -3.2020 -3.0777 -3.0777 -2.5234 -2.5234 -2.0900 -2.0900 -1.9544 -1.9544 -1.9105 -1.9105 -1.6859 -1.6859 -1.5103 -1.5103 -1.2931 -1.2931 -1.2549 -1.2549 4.4783 4.4783 4.6002 4.6002 4.7839 4.7839 5.0192 5.0192 5.0944 5.0945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.5303 ( 7502 PWs) bands (ev): -40.0454 -40.0454 -40.0454 -40.0454 -21.2798 -21.2798 -21.2778 -21.2778 -20.9179 -20.9179 -20.9156 -20.9156 -20.8778 -20.8778 -20.8760 -20.8760 -8.1998 -8.1998 -7.8366 -7.8366 -7.7663 -7.7663 -7.7393 -7.7393 -3.9630 -3.9630 -3.5637 -3.5637 -3.2934 -3.2934 -3.1821 -3.1821 -2.4932 -2.4932 -2.4586 -2.4586 -2.2671 -2.2671 -2.0884 -2.0884 -1.8916 -1.8916 -1.5656 -1.5656 -1.4667 -1.4667 -1.3427 -1.3427 4.5548 4.5548 4.7919 4.7919 5.0863 5.0863 5.1500 5.1500 5.2259 5.2259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.7955 ( 7504 PWs) bands (ev): -40.0451 -40.0451 -40.0451 -40.0451 -21.2814 -21.2814 -21.2804 -21.2804 -20.9215 -20.9215 -20.9189 -20.9189 -20.8780 -20.8780 -20.8765 -20.8765 -7.9237 -7.9237 -7.9217 -7.9217 -7.7602 -7.7602 -7.7588 -7.7588 -3.6998 -3.6998 -3.6918 -3.6918 -3.3474 -3.3474 -3.2500 -3.2500 -2.6367 -2.6367 -2.5277 -2.5277 -2.3424 -2.3424 -2.2704 -2.2704 -1.6873 -1.6873 -1.6543 -1.6543 -1.5853 -1.5853 -1.4855 -1.4855 4.5442 4.5442 4.6193 4.6193 5.1574 5.1574 5.1737 5.1737 5.5575 5.5602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 7520 PWs) bands (ev): -40.0462 -40.0462 -40.0462 -40.0462 -21.2731 -21.2731 -21.2731 -21.2731 -20.9086 -20.9086 -20.9085 -20.9085 -20.8731 -20.8731 -20.8731 -20.8731 -8.3304 -8.3304 -8.2609 -8.2609 -7.7924 -7.7924 -7.7123 -7.7123 -4.0098 -4.0098 -3.8820 -3.8820 -3.1969 -3.1969 -2.9621 -2.9621 -2.2205 -2.2205 -2.2160 -2.2160 -1.8271 -1.8271 -1.6556 -1.6556 -1.5810 -1.5810 -1.4140 -1.4140 -1.4121 -1.4121 -1.2596 -1.2596 4.3616 4.3616 4.3796 4.3797 5.1012 5.1015 5.1418 5.1760 5.1760 5.2418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2652 ( 7510 PWs) bands (ev): -40.0459 -40.0459 -40.0459 -40.0459 -21.2753 -21.2753 -21.2746 -21.2746 -20.9118 -20.9118 -20.9099 -20.9099 -20.8754 -20.8754 -20.8744 -20.8744 -8.2500 -8.2500 -8.1834 -8.1834 -7.7797 -7.7797 -7.7092 -7.7092 -3.9362 -3.9362 -3.8143 -3.8143 -3.2528 -3.2528 -3.0197 -3.0197 -2.3180 -2.3180 -2.1550 -2.1550 -2.0480 -2.0480 -2.0098 -2.0098 -1.7023 -1.7023 -1.4429 -1.4429 -1.3067 -1.3067 -1.2831 -1.2831 4.5857 4.5857 4.6141 4.6141 4.9131 4.9131 5.0565 5.0565 5.2100 5.2100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5303 ( 7512 PWs) bands (ev): -40.0454 -40.0454 -40.0454 -40.0454 -21.2795 -21.2795 -21.2782 -21.2782 -20.9184 -20.9184 -20.9151 -20.9151 -20.8778 -20.8778 -20.8760 -20.8760 -8.0528 -8.0528 -8.0013 -8.0013 -7.7708 -7.7708 -7.7329 -7.7329 -3.7503 -3.7503 -3.6811 -3.6811 -3.4178 -3.4178 -3.1780 -3.1780 -2.5289 -2.5289 -2.4855 -2.4855 -2.2903 -2.2903 -2.0785 -2.0785 -1.8952 -1.8952 -1.5316 -1.5316 -1.3422 -1.3422 -1.3236 -1.3236 4.4711 4.4711 4.6321 4.6321 5.2165 5.2166 5.2258 5.2258 5.2633 5.2633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.7955 ( 7520 PWs) bands (ev): -40.0451 -40.0451 -40.0451 -40.0451 -21.2817 -21.2817 -21.2802 -21.2802 -20.9220 -20.9220 -20.9183 -20.9183 -20.8783 -20.8783 -20.8763 -20.8763 -7.8603 -7.8603 -7.8462 -7.8462 -7.8350 -7.8350 -7.8240 -7.8240 -3.6183 -3.6183 -3.5917 -3.5917 -3.5320 -3.5320 -3.3259 -3.3259 -2.7210 -2.7210 -2.5580 -2.5580 -2.3727 -2.3727 -2.2389 -2.2389 -1.6708 -1.6708 -1.5996 -1.5996 -1.5085 -1.5085 -1.3396 -1.3396 4.3388 4.3388 4.4646 4.4646 5.2031 5.2031 5.2383 5.2383 5.5778 5.5907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 7480 PWs) bands (ev): -40.0463 -40.0463 -40.0462 -40.0462 -21.2743 -21.2743 -21.2718 -21.2718 -20.9094 -20.9094 -20.9078 -20.9078 -20.8733 -20.8733 -20.8726 -20.8726 -8.4679 -8.4679 -8.0324 -8.0324 -7.8663 -7.8663 -7.7184 -7.7184 -4.1938 -4.1938 -3.7137 -3.7137 -3.2710 -3.2710 -2.8708 -2.8708 -2.4565 -2.4565 -1.8290 -1.8290 -1.8005 -1.8005 -1.7407 -1.7407 -1.6052 -1.6052 -1.5186 -1.5186 -1.4165 -1.4165 -1.1978 -1.1978 4.2200 4.2200 4.3875 4.3875 4.9844 4.9844 5.0076 5.0076 5.1350 5.1350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2652 ( 7491 PWs) bands (ev): -40.0460 -40.0460 -40.0459 -40.0459 -21.2760 -21.2760 -21.2738 -21.2738 -20.9117 -20.9117 -20.9101 -20.9101 -20.8754 -20.8754 -20.8742 -20.8742 -8.3752 -8.3752 -7.9796 -7.9796 -7.8401 -7.8401 -7.7161 -7.7161 -4.1141 -4.1141 -3.6839 -3.6839 -3.2985 -3.2985 -2.9300 -2.9300 -2.4378 -2.4378 -2.1196 -2.1196 -1.9371 -1.9371 -1.9095 -1.9095 -1.7373 -1.7373 -1.5353 -1.5353 -1.3187 -1.3187 -1.2514 -1.2514 4.4556 4.4556 4.6399 4.6399 4.8450 4.8450 5.0236 5.0236 5.1270 5.1271 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 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 k = 0.2500 0.2500 0.5303 ( 7509 PWs) bands (ev): -40.0454 -40.0454 -40.0454 -40.0454 -21.2796 -21.2796 -21.2781 -21.2781 -20.9179 -20.9179 -20.9156 -20.9156 -20.8777 -20.8777 -20.8761 -20.8761 -8.1446 -8.1446 -7.8710 -7.8710 -7.7907 -7.7907 -7.7410 -7.7410 -3.9358 -3.9358 -3.6420 -3.6420 -3.3710 -3.3710 -3.0858 -3.0858 -2.5300 -2.5300 -2.4514 -2.4514 -2.2838 -2.2838 -2.1281 -2.1281 -1.8041 -1.8041 -1.5677 -1.5677 -1.4290 -1.4290 -1.2704 -1.2704 4.5426 4.5426 4.8515 4.8515 4.9463 4.9463 5.1106 5.1106 5.2647 5.2659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.7955 ( 7502 PWs) bands (ev): -40.0451 -40.0451 -40.0451 -40.0451 -21.2814 -21.2814 -21.2804 -21.2804 -20.9215 -20.9215 -20.9189 -20.9189 -20.8780 -20.8780 -20.8765 -20.8765 -7.9274 -7.9274 -7.8688 -7.8688 -7.8136 -7.8136 -7.7469 -7.7469 -3.8353 -3.8353 -3.6281 -3.6281 -3.4065 -3.4065 -3.2092 -3.2092 -2.6431 -2.6431 -2.5687 -2.5687 -2.4213 -2.4213 -2.2338 -2.2338 -1.6704 -1.6704 -1.6034 -1.6034 -1.4474 -1.4474 -1.4109 -1.4109 4.4592 4.4592 4.7686 4.7686 4.8401 4.8401 5.2782 5.2783 5.5675 5.5678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 7486 PWs) bands (ev): -40.0462 -40.0462 -40.0462 -40.0462 -21.2731 -21.2731 -21.2730 -21.2730 -20.9089 -20.9089 -20.9083 -20.9083 -20.8733 -20.8733 -20.8726 -20.8726 -8.2763 -8.2763 -8.2299 -8.2299 -7.8663 -7.8663 -7.7471 -7.7471 -3.9760 -3.9760 -3.9115 -3.9115 -3.3216 -3.3216 -2.7566 -2.7566 -2.1484 -2.1484 -2.1147 -2.1147 -1.8366 -1.8366 -1.6832 -1.6832 -1.5945 -1.5945 -1.5441 -1.5441 -1.4162 -1.4162 -1.3150 -1.3150 4.3084 4.3085 4.3183 4.3183 5.0229 5.0229 5.1129 5.1129 5.2469 5.2470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2652 ( 7502 PWs) bands (ev): -40.0459 -40.0459 -40.0459 -40.0459 -21.2752 -21.2752 -21.2747 -21.2747 -20.9116 -20.9116 -20.9102 -20.9102 -20.8753 -20.8753 -20.8743 -20.8743 -8.2007 -8.2007 -8.1563 -8.1563 -7.8427 -7.8427 -7.7375 -7.7375 -3.9264 -3.9264 -3.8675 -3.8675 -3.3504 -3.3504 -2.8293 -2.8293 -2.2913 -2.2913 -2.1685 -2.1685 -2.0145 -2.0145 -1.9155 -1.9155 -1.7595 -1.7595 -1.4397 -1.4397 -1.4188 -1.4188 -1.2686 -1.2686 4.5475 4.5475 4.5593 4.5593 4.9359 4.9359 5.0128 5.0130 5.1917 5.1935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5303 ( 7520 PWs) bands (ev): -40.0454 -40.0454 -40.0454 -40.0454 -21.2793 -21.2793 -21.2784 -21.2784 -20.9179 -20.9179 -20.9156 -20.9156 -20.8776 -20.8776 -20.8762 -20.8762 -8.0219 -8.0219 -7.9899 -7.9899 -7.8017 -7.8017 -7.7392 -7.7392 -3.8380 -3.8380 -3.8039 -3.8039 -3.3929 -3.3929 -3.0241 -3.0241 -2.5579 -2.5579 -2.4810 -2.4810 -2.2759 -2.2759 -2.1564 -2.1564 -1.7449 -1.7449 -1.5192 -1.5192 -1.4045 -1.4045 -1.2233 -1.2233 4.5772 4.5772 4.6910 4.6910 5.0996 5.0996 5.1393 5.1393 5.1998 5.1998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.7955 ( 7512 PWs) bands (ev): -40.0451 -40.0451 -40.0451 -40.0451 -21.2814 -21.2814 -21.2804 -21.2804 -20.9215 -20.9215 -20.9189 -20.9189 -20.8780 -20.8780 -20.8766 -20.8766 -7.8855 -7.8855 -7.8830 -7.8830 -7.7910 -7.7910 -7.7894 -7.7894 -3.8135 -3.8135 -3.7997 -3.7997 -3.3134 -3.3134 -3.2282 -3.2282 -2.7005 -2.7005 -2.6099 -2.6099 -2.3561 -2.3561 -2.2943 -2.2943 -1.6056 -1.6056 -1.5851 -1.5851 -1.3665 -1.3665 -1.3020 -1.3020 4.4661 4.4662 4.5446 4.5446 5.0853 5.0854 5.0924 5.0924 5.5771 5.5775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 7472 PWs) bands (ev): -40.0462 -40.0462 -40.0462 -40.0462 -21.2732 -21.2732 -21.2730 -21.2730 -20.9090 -20.9090 -20.9082 -20.9082 -20.8733 -20.8733 -20.8724 -20.8724 -8.1934 -8.1934 -8.1933 -8.1933 -7.9673 -7.9673 -7.7892 -7.7892 -3.9389 -3.9389 -3.9389 -3.9389 -3.3981 -3.3981 -2.5936 -2.5936 -1.9996 -1.9996 -1.8737 -1.8737 -1.8735 -1.8735 -1.8428 -1.8428 -1.8142 -1.8142 -1.4867 -1.4867 -1.4202 -1.4202 -1.4202 -1.4202 4.2591 4.2591 4.2594 4.2594 4.9722 4.9739 5.0661 5.3102 5.3107 5.3141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2652 ( 7512 PWs) bands (ev): -40.0459 -40.0459 -40.0459 -40.0459 -21.2750 -21.2750 -21.2749 -21.2749 -20.9113 -20.9113 -20.9106 -20.9106 -20.8752 -20.8752 -20.8744 -20.8744 -8.1246 -8.1246 -8.1246 -8.1246 -7.9314 -7.9314 -7.7715 -7.7715 -3.9150 -3.9150 -3.9150 -3.9150 -3.4049 -3.4049 -2.6846 -2.6846 -2.2565 -2.2565 -2.1284 -2.1284 -1.9819 -1.9819 -1.9819 -1.9819 -1.6465 -1.6465 -1.4980 -1.4980 -1.4978 -1.4978 -1.3013 -1.3013 4.5074 4.5074 4.5081 4.5081 4.9656 4.9656 4.9666 4.9666 5.1869 5.1884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5303 ( 7516 PWs) bands (ev): -40.0454 -40.0454 -40.0454 -40.0454 -21.2789 -21.2789 -21.2788 -21.2788 -20.9170 -20.9170 -20.9166 -20.9166 -20.8771 -20.8771 -20.8767 -20.8767 -7.9777 -7.9777 -7.9777 -7.9777 -7.8458 -7.8458 -7.7465 -7.7465 -3.9004 -3.9004 -3.9004 -3.9004 -3.3768 -3.3768 -2.9206 -2.9206 -2.5559 -2.5559 -2.4947 -2.4947 -2.2376 -2.2376 -2.2375 -2.2375 -1.5426 -1.5426 -1.5425 -1.5425 -1.4527 -1.4527 -1.1785 -1.1785 4.8296 4.8296 4.8436 4.8436 4.8442 4.8442 4.9129 4.9129 5.1435 5.1435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7955 ( 7528 PWs) bands (ev): -40.0451 -40.0451 -40.0451 -40.0451 -21.2809 -21.2809 -21.2809 -21.2809 -20.9202 -20.9202 -20.9202 -20.9202 -20.8773 -20.8773 -20.8773 -20.8773 -7.8986 -7.8986 -7.8986 -7.8986 -7.7676 -7.7676 -7.7676 -7.7676 -3.9177 -3.9177 -3.9177 -3.9177 -3.2117 -3.2117 -3.2117 -3.2117 -2.6539 -2.6539 -2.6539 -2.6539 -2.3458 -2.3458 -2.3458 -2.3458 -1.5466 -1.5466 -1.5466 -1.5466 -1.2598 -1.2598 -1.2598 -1.2598 4.7352 4.7352 4.7352 4.7353 4.8246 4.8246 4.8246 4.8246 5.5711 5.5712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.0935 ev ! total energy = -194.11553181 Ry Harris-Foulkes estimate = -194.11553181 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -110.05312817 Ry hartree contribution = 63.23246139 Ry xc contribution = -48.79224500 Ry ewald contribution = -98.50262004 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CaxBH4x2.save init_run : 5.82s CPU 3.13s WALL ( 1 calls) electrons : 115.77s CPU 63.67s WALL ( 1 calls) Called by init_run: wfcinit : 4.46s CPU 2.33s WALL ( 1 calls) potinit : 0.30s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 100.08s CPU 54.97s WALL ( 9 calls) sum_band : 13.16s CPU 7.18s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.08s WALL ( 10 calls) newd : 2.36s CPU 1.42s WALL ( 10 calls) mix_rho : 0.10s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.20s WALL ( 456 calls) cegterg : 97.44s CPU 53.61s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.99s CPU 1.01s WALL ( 216 calls) addusdens : 1.21s CPU 0.80s WALL ( 9 calls) Called by *egterg: h_psi : 52.36s CPU 28.77s WALL ( 1516 calls) s_psi : 3.74s CPU 1.89s WALL ( 1516 calls) g_psi : 0.16s CPU 0.07s WALL ( 1276 calls) cdiaghg : 32.38s CPU 18.03s WALL ( 1492 calls) cegterg:over : 4.52s CPU 2.43s WALL ( 1276 calls) cegterg:upda : 4.28s CPU 2.33s WALL ( 1276 calls) cegterg:last : 0.97s CPU 0.60s WALL ( 234 calls) cdiaghg:chol : 1.81s CPU 1.00s WALL ( 1492 calls) cdiaghg:inve : 1.19s CPU 0.65s WALL ( 1492 calls) cdiaghg:para : 1.70s CPU 1.09s WALL ( 2984 calls) Called by h_psi: h_psi:vloc : 43.56s CPU 24.17s WALL ( 1516 calls) h_psi:vnl : 8.60s CPU 4.48s WALL ( 1516 calls) add_vuspsi : 4.46s CPU 2.33s WALL ( 1516 calls) General routines calbec : 5.31s CPU 2.78s WALL ( 1732 calls) fft : 0.49s CPU 0.26s WALL ( 294 calls) ffts : 0.04s CPU 0.03s WALL ( 76 calls) fftw : 47.62s CPU 26.24s WALL ( 185320 calls) interpolate : 0.12s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 23.63s CPU 13.01s WALL ( 185690 calls) PWSCF : 2m 4.94s CPU 1m12.12s WALL This run was terminated on: 18:48:44 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=