Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:31:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 40 11 2284 998 158 Max 70 41 12 2286 1018 162 Sum 2503 1453 421 82243 36325 5769 bravais-lattice index = 14 lattice parameter (alat) = 10.5696 a.u. unit-cell volume = 834.9606 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.569643 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 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) Rb 9.00 85.46780 Rb( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 82243 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 36325 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 258, 58) NL pseudopotentials 0.38 Mb ( 129, 192) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2285) G-vector shells 0.00 Mb ( 560) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 258, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.34 Mb ( 192, 2, 58) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.94977, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 55.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 10.1 secs total energy = -257.63340630 Ry Harris-Foulkes estimate = -259.56024304 Ry estimated scf accuracy < 2.52685637 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-03, avg # of iterations = 4.2 total cpu time spent up to now is 16.8 secs total energy = -258.22990055 Ry Harris-Foulkes estimate = -259.86931244 Ry estimated scf accuracy < 3.62778477 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-03, avg # of iterations = 3.8 total cpu time spent up to now is 21.8 secs total energy = -258.77482349 Ry Harris-Foulkes estimate = -258.80812368 Ry estimated scf accuracy < 0.07660185 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 4.7 total cpu time spent up to now is 28.6 secs total energy = -258.95859885 Ry Harris-Foulkes estimate = -258.98670710 Ry estimated scf accuracy < 0.09674594 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 32.3 secs total energy = -258.95154961 Ry Harris-Foulkes estimate = -258.96156668 Ry estimated scf accuracy < 0.03748834 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-05, avg # of iterations = 3.0 total cpu time spent up to now is 37.3 secs total energy = -258.96005785 Ry Harris-Foulkes estimate = -258.96006749 Ry estimated scf accuracy < 0.00124704 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 7.6 total cpu time spent up to now is 44.2 secs total energy = -258.95996549 Ry Harris-Foulkes estimate = -258.96021262 Ry estimated scf accuracy < 0.00117863 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 1.1 total cpu time spent up to now is 47.9 secs total energy = -258.95973599 Ry Harris-Foulkes estimate = -258.95998160 Ry estimated scf accuracy < 0.00064667 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 3.0 total cpu time spent up to now is 52.9 secs total energy = -258.95988346 Ry Harris-Foulkes estimate = -258.95988266 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 5.0 total cpu time spent up to now is 60.8 secs total energy = -258.95988123 Ry Harris-Foulkes estimate = -258.95988914 Ry estimated scf accuracy < 0.00001791 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 5.1 total cpu time spent up to now is 68.1 secs total energy = -258.95988432 Ry Harris-Foulkes estimate = -258.95988425 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 4.0 total cpu time spent up to now is 74.4 secs total energy = -258.95988419 Ry Harris-Foulkes estimate = -258.95988438 Ry estimated scf accuracy < 0.00000049 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 4.0 total cpu time spent up to now is 80.6 secs total energy = -258.95988424 Ry Harris-Foulkes estimate = -258.95988425 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 1.0 total cpu time spent up to now is 84.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4573 PWs) bands (ev): -20.4866 -20.4866 -20.2058 -20.2058 -11.8403 -11.8403 -10.6329 -10.6329 -10.6288 -10.6288 -10.6287 -10.6287 -5.3533 -5.3533 -4.8440 -4.8440 -4.5143 -4.5143 -4.5143 -4.5143 -3.9647 -3.9647 -3.9647 -3.9647 -0.7884 -0.7884 1.8798 1.8798 1.9106 1.9106 1.9106 1.9106 3.2762 3.2762 3.2762 3.2762 4.2627 4.2627 4.3152 4.3152 4.3152 4.3152 5.5718 5.5718 5.5893 5.5893 5.5893 5.5893 9.3576 9.3576 12.1562 12.1562 12.1779 12.1779 12.1779 12.1779 13.3607 13.3607 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 0.2041 ( 4534 PWs) bands (ev): -20.4725 -20.4725 -20.2197 -20.2197 -11.7973 -11.7973 -10.7063 -10.7063 -10.6331 -10.6331 -10.6304 -10.6304 -5.3523 -5.3523 -4.9160 -4.9160 -4.5530 -4.5530 -4.4227 -4.4227 -3.9422 -3.9422 -3.9236 -3.9236 -0.6294 -0.6294 1.8437 1.8437 1.9507 1.9507 1.9668 1.9668 3.3657 3.3657 3.3708 3.3708 3.9859 3.9859 4.2593 4.2593 4.2923 4.2923 5.3830 5.3830 5.3946 5.3946 5.5864 5.5864 9.8319 9.8319 12.1770 12.1770 12.1907 12.1907 12.3765 12.3765 13.5745 13.5748 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 0.4082 ( 4564 PWs) bands (ev): -20.4382 -20.4382 -20.2534 -20.2534 -11.6902 -11.6902 -10.8786 -10.8786 -10.6364 -10.6364 -10.6336 -10.6336 -5.3428 -5.3428 -4.9920 -4.9920 -4.6202 -4.6202 -4.2671 -4.2671 -3.9615 -3.9615 -3.8508 -3.8508 -0.2563 -0.2563 1.7556 1.7556 2.0808 2.0808 2.0897 2.0897 3.3970 3.3970 3.6025 3.6025 3.6192 3.6192 4.1683 4.1683 4.2019 4.2019 4.9832 4.9832 4.9937 4.9937 5.5913 5.5913 10.8774 10.8774 12.0029 12.0029 12.3475 12.3475 12.3561 12.3561 12.9082 12.9082 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 0.0000-0.6124 ( 4512 PWs) bands (ev): -20.4152 -20.4152 -20.2761 -20.2761 -11.6171 -11.6171 -10.9840 -10.9840 -10.6380 -10.6380 -10.6352 -10.6352 -5.3368 -5.3368 -5.0094 -5.0094 -4.6504 -4.6504 -4.1361 -4.1361 -4.0545 -4.0545 -3.8175 -3.8175 -0.0233 -0.0233 1.7055 1.7055 2.1535 2.1535 2.1578 2.1578 3.1063 3.1063 3.8703 3.8703 3.8948 3.8948 3.9763 3.9763 4.0079 4.0079 4.7799 4.7799 4.7904 4.7904 5.5939 5.5939 11.5112 11.5112 11.6810 11.6810 12.5684 12.5684 12.7028 12.7028 12.7063 12.7063 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 0.1925-0.0680 ( 4534 PWs) bands (ev): -20.4725 -20.4725 -20.2197 -20.2197 -11.7973 -11.7973 -10.7063 -10.7063 -10.6331 -10.6331 -10.6304 -10.6304 -5.3523 -5.3523 -4.9160 -4.9160 -4.5530 -4.5530 -4.4227 -4.4227 -3.9422 -3.9422 -3.9236 -3.9236 -0.6294 -0.6294 1.8437 1.8437 1.9507 1.9507 1.9668 1.9668 3.3657 3.3657 3.3708 3.3708 3.9859 3.9859 4.2593 4.2593 4.2923 4.2923 5.3830 5.3830 5.3946 5.3946 5.5864 5.5864 9.8319 9.8319 12.1770 12.1770 12.1907 12.1907 12.3765 12.3765 13.4958 13.5748 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 0.1925 0.1361 ( 4564 PWs) bands (ev): -20.4675 -20.4675 -20.2246 -20.2246 -11.7806 -11.7806 -10.7280 -10.7280 -10.6368 -10.6368 -10.6346 -10.6346 -5.3502 -5.3502 -4.9444 -4.9444 -4.5281 -4.5281 -4.4274 -4.4274 -3.9235 -3.9235 -3.9182 -3.9182 -0.5732 -0.5732 1.7485 1.7485 2.0100 2.0100 2.0230 2.0230 3.3722 3.3722 3.4096 3.4096 3.9650 3.9650 4.2132 4.2132 4.2451 4.2451 5.3993 5.3993 5.4219 5.4219 5.4303 5.4303 9.9792 9.9792 11.8010 11.8010 12.5010 12.5010 12.5150 12.5150 13.4464 13.4464 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 0.1925 0.3402 ( 4559 PWs) bands (ev): -20.4383 -20.4383 -20.2533 -20.2533 -11.6856 -11.6856 -10.8779 -10.8779 -10.6405 -10.6405 -10.6372 -10.6372 -5.3349 -5.3349 -5.0209 -5.0209 -4.5671 -4.5671 -4.3184 -4.3184 -3.9307 -3.9307 -3.8516 -3.8516 -0.2520 -0.2520 1.6059 1.6059 2.1490 2.1490 2.1555 2.1555 3.4799 3.4799 3.5273 3.5273 3.6278 3.6278 4.1163 4.1163 4.2095 4.2095 5.0240 5.0240 5.1362 5.1362 5.4336 5.4336 10.7945 10.7945 11.7051 11.7051 12.4524 12.4524 12.6934 12.6934 13.1046 13.1046 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 0.1925-0.6804 ( 4534 PWs) bands (ev): -20.4059 -20.4059 -20.2854 -20.2854 -11.5769 -11.5769 -11.0331 -11.0331 -10.6411 -10.6411 -10.6380 -10.6380 -5.3155 -5.3155 -5.0535 -5.0535 -4.6070 -4.6070 -4.1871 -4.1871 -4.0192 -4.0192 -3.8022 -3.8022 0.0889 0.0889 1.4828 1.4828 2.2324 2.2324 2.2731 2.2731 3.1331 3.1331 3.7100 3.7100 3.8802 3.8802 4.0044 4.0044 4.1922 4.1922 4.7155 4.7155 4.7608 4.7608 5.4490 5.4490 11.6148 11.6148 11.7410 11.7410 11.9811 11.9811 12.7560 12.7560 12.7753 12.7753 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 0.1925-0.4763 ( 4551 PWs) bands (ev): -20.4154 -20.4154 -20.2760 -20.2760 -11.6102 -11.6102 -10.9902 -10.9902 -10.6399 -10.6399 -10.6363 -10.6363 -5.3208 -5.3208 -5.0403 -5.0403 -4.6099 -4.6099 -4.2110 -4.2110 -4.0048 -4.0048 -3.8100 -3.8100 -0.0074 -0.0074 1.5521 1.5521 2.1615 2.1615 2.2607 2.2607 3.1935 3.1935 3.6656 3.6656 3.7966 3.7966 4.0836 4.0836 4.2344 4.2344 4.7002 4.7002 4.8907 4.8907 5.4615 5.4615 11.3841 11.3841 11.8387 11.8387 12.2608 12.2608 12.2750 12.2750 12.7612 12.7612 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 0.1925-0.2722 ( 4573 PWs) bands (ev): -20.4509 -20.4509 -20.2409 -20.2409 -11.7286 -11.7286 -10.8172 -10.8172 -10.6381 -10.6381 -10.6320 -10.6320 -5.3432 -5.3432 -4.9835 -4.9835 -4.5791 -4.5791 -4.3385 -4.3385 -3.9410 -3.9410 -3.8689 -3.8689 -0.3894 -0.3894 1.7229 1.7229 2.0235 2.0235 2.1132 2.1132 3.4757 3.4757 3.5284 3.5284 3.6233 3.6233 4.1766 4.1766 4.2845 4.2845 5.0718 5.0718 5.2559 5.2559 5.4988 5.4988 10.4669 10.4669 12.0353 12.0353 12.1929 12.1929 12.7602 12.7602 13.1220 13.1223 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 0.3849-0.1361 ( 4564 PWs) bands (ev): -20.4382 -20.4382 -20.2534 -20.2534 -11.6902 -11.6902 -10.8786 -10.8786 -10.6364 -10.6364 -10.6336 -10.6336 -5.3428 -5.3428 -4.9920 -4.9920 -4.6202 -4.6202 -4.2671 -4.2671 -3.9615 -3.9615 -3.8508 -3.8508 -0.2563 -0.2563 1.7556 1.7556 2.0808 2.0808 2.0897 2.0897 3.3970 3.3970 3.6025 3.6025 3.6192 3.6192 4.1683 4.1683 4.2019 4.2019 4.9832 4.9832 4.9937 4.9937 5.5913 5.5913 10.8774 10.8774 12.0029 12.0029 12.3475 12.3475 12.3561 12.3561 12.9082 12.9082 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 0.3849 0.0680 ( 4559 PWs) bands (ev): -20.4383 -20.4383 -20.2533 -20.2533 -11.6856 -11.6856 -10.8779 -10.8779 -10.6406 -10.6406 -10.6372 -10.6372 -5.3349 -5.3349 -5.0209 -5.0209 -4.5671 -4.5671 -4.3184 -4.3184 -3.9307 -3.9307 -3.8516 -3.8516 -0.2520 -0.2520 1.6059 1.6059 2.1490 2.1490 2.1555 2.1555 3.4799 3.4799 3.5273 3.5273 3.6278 3.6278 4.1163 4.1163 4.2095 4.2095 5.0240 5.0240 5.1362 5.1362 5.4336 5.4336 10.7945 10.7945 11.7051 11.7051 12.4524 12.4524 12.6934 12.6934 13.1046 13.1046 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 0.3849 0.2722 ( 4544 PWs) bands (ev): -20.4156 -20.4156 -20.2758 -20.2758 -11.5999 -11.5999 -10.9874 -10.9874 -10.6476 -10.6476 -10.6464 -10.6464 -5.3109 -5.3109 -5.0933 -5.0933 -4.4962 -4.4962 -4.3438 -4.3438 -3.8692 -3.8692 -3.8570 -3.8570 -0.0037 -0.0037 1.3612 1.3612 2.3088 2.3088 2.3090 2.3090 3.4527 3.4527 3.4549 3.4549 3.7867 3.7867 3.9931 3.9931 4.0179 4.0179 4.9310 4.9310 5.1733 5.1733 5.1807 5.1807 11.2991 11.2991 11.4189 11.4189 12.6647 12.6647 12.6868 12.6868 12.9350 12.9350 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 0.3849-0.7485 ( 4528 PWs) bands (ev): -20.3804 -20.3804 -20.3107 -20.3107 -11.4664 -11.4664 -11.1569 -11.1569 -10.6488 -10.6488 -10.6465 -10.6465 -5.2713 -5.2713 -5.1423 -5.1423 -4.5064 -4.5064 -4.2850 -4.2850 -3.9361 -3.9361 -3.7982 -3.7982 0.3756 0.3756 1.1048 1.1048 2.4080 2.4080 2.4204 2.4204 3.2447 3.2447 3.4973 3.4973 3.8509 3.8509 4.0222 4.0222 4.0987 4.0987 4.6268 4.6268 4.9191 4.9191 5.1841 5.1841 11.6229 11.6229 11.8325 11.8325 12.1860 12.1860 12.5754 12.5754 12.5875 12.5875 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 0.3849-0.5443 ( 4528 PWs) bands (ev): -20.3803 -20.3803 -20.3108 -20.3108 -11.4730 -11.4730 -11.1575 -11.1575 -10.6438 -10.6438 -10.6419 -10.6419 -5.2763 -5.2763 -5.1131 -5.1131 -4.5631 -4.5631 -4.1999 -4.1999 -4.0238 -4.0238 -3.7786 -3.7786 0.3764 0.3764 1.1745 1.1745 2.3241 2.3241 2.3959 2.3959 3.1250 3.1250 3.6912 3.6912 3.7397 3.7397 4.2854 4.2854 4.2905 4.2905 4.4457 4.4457 4.6467 4.6467 5.2723 5.2723 11.6926 11.6926 11.9676 11.9676 12.0079 12.0079 12.3693 12.3693 12.4632 12.4632 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 0.3849-0.3402 ( 4551 PWs) bands (ev): -20.4154 -20.4154 -20.2760 -20.2760 -11.6102 -11.6102 -10.9902 -10.9902 -10.6399 -10.6399 -10.6363 -10.6363 -5.3208 -5.3208 -5.0403 -5.0403 -4.6099 -4.6099 -4.2110 -4.2110 -4.0048 -4.0048 -3.8100 -3.8100 -0.0074 -0.0074 1.5521 1.5521 2.1615 2.1615 2.2607 2.2607 3.1935 3.1935 3.6656 3.6656 3.7966 3.7966 4.0836 4.0836 4.2344 4.2344 4.7002 4.7002 4.8907 4.8907 5.4615 5.4615 11.3841 11.3841 11.8387 11.8387 12.2608 12.2608 12.2750 12.2750 12.7612 12.7612 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 = 0.0000-0.5774 0.2041 ( 4512 PWs) bands (ev): -20.4152 -20.4152 -20.2761 -20.2761 -11.6171 -11.6171 -10.9840 -10.9840 -10.6380 -10.6380 -10.6352 -10.6352 -5.3368 -5.3368 -5.0094 -5.0094 -4.6504 -4.6504 -4.1361 -4.1361 -4.0545 -4.0545 -3.8175 -3.8175 -0.0233 -0.0233 1.7055 1.7055 2.1535 2.1535 2.1578 2.1578 3.1063 3.1063 3.8703 3.8703 3.8948 3.8948 3.9763 3.9763 4.0079 4.0079 4.7799 4.7799 4.7904 4.7904 5.5939 5.5939 11.5112 11.5112 11.6810 11.6810 12.5684 12.5684 12.7028 12.7028 12.7063 12.7063 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 = 0.0000-0.5774 0.4082 ( 4534 PWs) bands (ev): -20.4059 -20.4059 -20.2854 -20.2854 -11.5769 -11.5769 -11.0331 -11.0331 -10.6411 -10.6411 -10.6380 -10.6380 -5.3155 -5.3155 -5.0535 -5.0535 -4.6070 -4.6070 -4.1871 -4.1871 -4.0192 -4.0192 -3.8022 -3.8022 0.0889 0.0889 1.4828 1.4828 2.2324 2.2324 2.2731 2.2731 3.1331 3.1331 3.7100 3.7100 3.8802 3.8802 4.0044 4.0044 4.1922 4.1922 4.7155 4.7155 4.7608 4.7608 5.4490 5.4490 11.6148 11.6148 11.7410 11.7410 11.9811 11.9811 12.7560 12.7560 12.7753 12.7753 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 = 0.0000-0.5774 0.6124 ( 4528 PWs) bands (ev): -20.3804 -20.3804 -20.3107 -20.3107 -11.4664 -11.4664 -11.1569 -11.1569 -10.6488 -10.6488 -10.6465 -10.6465 -5.2713 -5.2713 -5.1423 -5.1423 -4.5064 -4.5064 -4.2850 -4.2850 -3.9361 -3.9361 -3.7982 -3.7982 0.3756 0.3756 1.1048 1.1048 2.4080 2.4080 2.4204 2.4204 3.2447 3.2447 3.4973 3.4973 3.8509 3.8509 4.0222 4.0222 4.0987 4.0987 4.6268 4.6268 4.9191 4.9191 5.1841 5.1841 11.6229 11.6229 11.8325 11.8325 12.1860 12.1860 12.5754 12.5754 12.5875 12.5875 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 = 0.0000-0.5774-0.4082 ( 4568 PWs) bands (ev): -20.3455 -20.3455 -20.3455 -20.3455 -11.3139 -11.3139 -11.3139 -11.3139 -10.6527 -10.6527 -10.6527 -10.6527 -5.2186 -5.2186 -5.2186 -5.2186 -4.3914 -4.3914 -4.3914 -4.3914 -3.8473 -3.8473 -3.8473 -3.8473 0.7313 0.7313 0.7313 0.7313 2.5114 2.5114 2.5114 2.5114 3.3481 3.3481 3.3481 3.3481 3.8220 3.8220 3.8220 3.8220 4.3358 4.3358 4.3358 4.3358 5.0881 5.0881 5.0881 5.0881 11.8098 11.8098 11.8098 11.8098 12.4887 12.4887 12.4887 12.4887 12.6535 12.6535 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 = 0.1667 0.2887-0.2041 ( 4559 PWs) bands (ev): -20.4383 -20.4383 -20.2533 -20.2533 -11.6856 -11.6856 -10.8779 -10.8779 -10.6406 -10.6406 -10.6372 -10.6372 -5.3349 -5.3349 -5.0209 -5.0209 -4.5671 -4.5671 -4.3184 -4.3184 -3.9307 -3.9307 -3.8516 -3.8516 -0.2520 -0.2520 1.6059 1.6059 2.1490 2.1490 2.1555 2.1555 3.4799 3.4799 3.5273 3.5273 3.6278 3.6278 4.1163 4.1163 4.2095 4.2095 5.0240 5.0240 5.1362 5.1362 5.4336 5.4336 10.7945 10.7945 11.7051 11.7051 12.4524 12.4524 12.6934 12.6934 13.1046 13.1047 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 = 0.1667 0.2887 0.0000 ( 4573 PWs) bands (ev): -20.4509 -20.4509 -20.2409 -20.2409 -11.7286 -11.7286 -10.8172 -10.8172 -10.6381 -10.6381 -10.6320 -10.6320 -5.3432 -5.3432 -4.9835 -4.9835 -4.5791 -4.5791 -4.3385 -4.3385 -3.9410 -3.9410 -3.8689 -3.8689 -0.3894 -0.3894 1.7229 1.7229 2.0235 2.0235 2.1132 2.1132 3.4757 3.4757 3.5284 3.5284 3.6233 3.6233 4.1766 4.1766 4.2845 4.2845 5.0718 5.0718 5.2559 5.2559 5.4988 5.4988 10.4669 10.4669 12.0353 12.0353 12.1929 12.1929 12.7602 12.7602 13.1220 13.1223 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 = 0.1667 0.2887-0.8165 ( 4555 PWs) bands (ev): -20.4061 -20.4061 -20.2852 -20.2852 -11.5700 -11.5700 -11.0370 -11.0370 -10.6436 -10.6436 -10.6408 -10.6408 -5.3024 -5.3024 -5.0833 -5.0833 -4.5619 -4.5619 -4.2550 -4.2550 -3.9680 -3.9680 -3.8033 -3.8033 0.1015 0.1015 1.3754 1.3754 2.2589 2.2589 2.3294 2.3294 3.2507 3.2507 3.5533 3.5533 3.8494 3.8494 4.0619 4.0619 4.1573 4.1573 4.7050 4.7050 4.9906 4.9906 5.2706 5.2706 11.4705 11.4705 11.7124 11.7124 12.2560 12.2560 12.2716 12.2716 13.1141 13.1141 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 = 0.1667 0.2887-0.6124 ( 4532 PWs) bands (ev): -20.3803 -20.3803 -20.3108 -20.3108 -11.4729 -11.4729 -11.1578 -11.1578 -10.6436 -10.6436 -10.6420 -10.6420 -5.2760 -5.2760 -5.1133 -5.1133 -4.5634 -4.5634 -4.2020 -4.2020 -4.0210 -4.0210 -3.7791 -3.7791 0.3767 0.3767 1.1738 1.1738 2.3284 2.3284 2.3874 2.3874 3.1538 3.1538 3.5885 3.5885 3.8663 3.8663 4.1163 4.1163 4.3579 4.3579 4.4365 4.4365 4.7553 4.7553 5.2255 5.2255 11.7565 11.7565 11.8947 11.8947 11.9701 11.9701 12.1642 12.1642 13.1269 13.1269 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 = 0.1667-0.6736 0.1361 ( 4534 PWs) bands (ev): -20.4059 -20.4059 -20.2854 -20.2854 -11.5769 -11.5769 -11.0331 -11.0331 -10.6411 -10.6411 -10.6380 -10.6380 -5.3155 -5.3155 -5.0535 -5.0535 -4.6070 -4.6070 -4.1871 -4.1871 -4.0192 -4.0192 -3.8022 -3.8022 0.0889 0.0889 1.4828 1.4828 2.2324 2.2324 2.2731 2.2731 3.1331 3.1331 3.7100 3.7100 3.8802 3.8802 4.0044 4.0044 4.1922 4.1922 4.7155 4.7155 4.7608 4.7608 5.4490 5.4490 11.6148 11.6148 11.7410 11.7410 11.9811 11.9811 12.7560 12.7560 12.7753 12.7753 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 = 0.1667-0.6736 0.3402 ( 4551 PWs) bands (ev): -20.4154 -20.4154 -20.2760 -20.2760 -11.6102 -11.6102 -10.9902 -10.9902 -10.6399 -10.6399 -10.6363 -10.6363 -5.3208 -5.3208 -5.0403 -5.0403 -4.6099 -4.6099 -4.2110 -4.2110 -4.0048 -4.0048 -3.8100 -3.8100 -0.0074 -0.0074 1.5521 1.5521 2.1615 2.1615 2.2607 2.2607 3.1935 3.1935 3.6656 3.6656 3.7966 3.7966 4.0836 4.0836 4.2344 4.2344 4.7002 4.7002 4.8907 4.8907 5.4615 5.4615 11.3841 11.3841 11.8387 11.8387 12.2608 12.2608 12.2750 12.2750 12.7612 12.7612 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 = 0.1667-0.6736 0.5443 ( 4555 PWs) bands (ev): -20.4061 -20.4061 -20.2852 -20.2852 -11.5700 -11.5700 -11.0370 -11.0370 -10.6436 -10.6436 -10.6408 -10.6408 -5.3024 -5.3024 -5.0833 -5.0833 -4.5619 -4.5619 -4.2550 -4.2550 -3.9680 -3.9680 -3.8033 -3.8033 0.1015 0.1015 1.3754 1.3754 2.2589 2.2589 2.3294 2.3294 3.2507 3.2507 3.5533 3.5533 3.8494 3.8494 4.0619 4.0619 4.1573 4.1573 4.7050 4.7050 4.9906 4.9906 5.2706 5.2706 11.4705 11.4705 11.7124 11.7124 12.2560 12.2560 12.2716 12.2716 13.1141 13.1141 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 = 0.1667-0.6736-0.4763 ( 4528 PWs) bands (ev): -20.3804 -20.3804 -20.3107 -20.3107 -11.4664 -11.4664 -11.1569 -11.1569 -10.6488 -10.6488 -10.6465 -10.6465 -5.2713 -5.2713 -5.1423 -5.1423 -4.5064 -4.5064 -4.2850 -4.2850 -3.9361 -3.9361 -3.7982 -3.7982 0.3756 0.3756 1.1048 1.1048 2.4080 2.4080 2.4204 2.4204 3.2447 3.2447 3.4973 3.4973 3.8509 3.8509 4.0222 4.0222 4.0987 4.0987 4.6268 4.6268 4.9191 4.9191 5.1841 5.1841 11.6229 11.6229 11.8325 11.8325 12.1860 12.1860 12.5754 12.5754 12.5875 12.5875 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 = 0.1667-0.6736-0.2722 ( 4538 PWs) bands (ev): -20.3455 -20.3455 -20.3455 -20.3455 -11.3187 -11.3187 -11.3186 -11.3186 -10.6472 -10.6472 -10.6464 -10.6464 -5.2382 -5.2382 -5.1719 -5.1719 -4.5111 -4.5111 -4.2601 -4.2601 -3.9718 -3.9718 -3.7794 -3.7794 0.7597 0.7597 0.7599 0.7599 2.4335 2.4335 2.4388 2.4388 3.3406 3.3406 3.3451 3.3451 3.9350 3.9350 3.9419 3.9419 4.3901 4.3901 4.3922 4.3922 4.9706 4.9706 4.9771 4.9771 11.8074 11.8074 11.8139 11.8139 12.1780 12.1780 12.1821 12.1821 13.0641 13.0852 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 = 0.1667-0.6736-0.0680 ( 4532 PWs) bands (ev): -20.3803 -20.3803 -20.3108 -20.3108 -11.4729 -11.4729 -11.1578 -11.1578 -10.6436 -10.6436 -10.6420 -10.6420 -5.2760 -5.2760 -5.1133 -5.1133 -4.5634 -4.5634 -4.2020 -4.2020 -4.0210 -4.0210 -3.7791 -3.7791 0.3767 0.3767 1.1738 1.1738 2.3284 2.3284 2.3874 2.3874 3.1538 3.1538 3.5885 3.5885 3.8663 3.8663 4.1163 4.1163 4.3579 4.3579 4.4365 4.4365 4.7553 4.7553 5.2255 5.2255 11.7565 11.7565 11.8947 11.8947 11.9701 11.9701 12.1642 12.1642 13.1269 13.1269 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 = 0.3333-0.5774-0.0000 ( 4528 PWs) bands (ev): -20.3803 -20.3803 -20.3108 -20.3108 -11.4730 -11.4730 -11.1575 -11.1575 -10.6438 -10.6438 -10.6419 -10.6419 -5.2763 -5.2763 -5.1131 -5.1131 -4.5631 -4.5631 -4.1999 -4.1999 -4.0238 -4.0238 -3.7786 -3.7786 0.3764 0.3764 1.1745 1.1745 2.3241 2.3241 2.3959 2.3959 3.1250 3.1250 3.6912 3.6912 3.7397 3.7397 4.2854 4.2854 4.2905 4.2905 4.4457 4.4457 4.6467 4.6467 5.2723 5.2723 11.6926 11.6926 11.9676 11.9676 12.0079 12.0079 12.3693 12.3693 12.4632 12.4632 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 = 0.3333-0.5774 0.2041 ( 4532 PWs) bands (ev): -20.3803 -20.3803 -20.3108 -20.3108 -11.4729 -11.4729 -11.1578 -11.1578 -10.6436 -10.6436 -10.6420 -10.6420 -5.2760 -5.2760 -5.1133 -5.1133 -4.5634 -4.5634 -4.2020 -4.2020 -4.0210 -4.0210 -3.7791 -3.7791 0.3767 0.3767 1.1738 1.1738 2.3284 2.3284 2.3874 2.3874 3.1538 3.1538 3.5885 3.5885 3.8663 3.8663 4.1163 4.1163 4.3579 4.3579 4.4365 4.4365 4.7553 4.7553 5.2255 5.2255 11.7565 11.7565 11.8947 11.8947 11.9701 11.9701 12.1642 12.1642 13.1269 13.1269 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 7.2053 ev ! total energy = -258.95988423 Ry Harris-Foulkes estimate = -258.95988424 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.16538454 Ry hartree contribution = 58.35784951 Ry xc contribution = -74.75503011 Ry ewald contribution = -179.39731910 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file RbAlO2.save init_run : 2.15s CPU 2.25s WALL ( 1 calls) electrons : 78.70s CPU 79.80s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 1.79s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 67.12s CPU 68.07s WALL ( 14 calls) sum_band : 10.21s CPU 10.33s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.08s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.09s CPU 0.08s WALL ( 15 calls) newd : 1.25s CPU 1.28s WALL ( 15 calls) mix_rho : 0.05s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.20s WALL ( 928 calls) cegterg : 64.39s CPU 65.15s WALL ( 448 calls) Called by sum_band: sum_band:bec : 2.15s CPU 2.10s WALL ( 448 calls) addusdens : 0.88s CPU 0.87s WALL ( 14 calls) Called by *egterg: h_psi : 39.95s CPU 40.43s WALL ( 2174 calls) s_psi : 4.70s CPU 4.74s WALL ( 2174 calls) g_psi : 0.08s CPU 0.08s WALL ( 1694 calls) cdiaghg : 15.70s CPU 15.78s WALL ( 2142 calls) cegterg:over : 1.90s CPU 1.90s WALL ( 1694 calls) cegterg:upda : 1.54s CPU 1.67s WALL ( 1694 calls) cegterg:last : 0.52s CPU 0.47s WALL ( 448 calls) cdiaghg:chol : 0.89s CPU 0.93s WALL ( 2142 calls) cdiaghg:inve : 0.57s CPU 0.59s WALL ( 2142 calls) cdiaghg:para : 1.07s CPU 1.01s WALL ( 4284 calls) Called by h_psi: h_psi:vloc : 33.94s CPU 34.35s WALL ( 2174 calls) h_psi:vnl : 5.90s CPU 5.97s WALL ( 2174 calls) add_vuspsi : 3.17s CPU 3.09s WALL ( 2174 calls) General routines calbec : 3.59s CPU 3.77s WALL ( 2622 calls) fft : 0.15s CPU 0.16s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 36.78s CPU 37.31s WALL ( 357936 calls) interpolate : 0.04s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 12.82s CPU 12.89s WALL ( 358501 calls) PWSCF : 1m24.55s CPU 1m26.91s WALL This run was terminated on: 19:33:25 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=