Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:27:34 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 67 39 11 2211 974 154 Max 68 40 12 2216 988 156 Sum 2431 1417 421 79663 35341 5577 bravais-lattice index = 14 lattice parameter (alat) = 10.4666 a.u. unit-cell volume = 810.7823 (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)= 10.466619 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 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 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) K 9.00 39.09830 K( 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 =( 1.0000000 ) ( -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 =( 0.7500000 ) ( 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 =( 1.0000000 ) ( 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 =( 0.7500000 ) ( 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: 79663 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 35341 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 260, 58) NL pseudopotentials 0.38 Mb ( 130, 192) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2215) G-vector shells 0.00 Mb ( 543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 260, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.34 Mb ( 192, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.95780, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 10.0 secs total energy = -256.81246753 Ry Harris-Foulkes estimate = -258.73253232 Ry estimated scf accuracy < 2.53577754 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 4.3 total cpu time spent up to now is 16.8 secs total energy = -257.42995503 Ry Harris-Foulkes estimate = -258.98411605 Ry estimated scf accuracy < 3.41033315 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 3.7 total cpu time spent up to now is 21.7 secs total energy = -257.89542677 Ry Harris-Foulkes estimate = -257.94345737 Ry estimated scf accuracy < 0.10421334 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 5.3 total cpu time spent up to now is 29.1 secs total energy = -258.11654952 Ry Harris-Foulkes estimate = -258.15864427 Ry estimated scf accuracy < 0.14504991 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 32.8 secs total energy = -258.10609837 Ry Harris-Foulkes estimate = -258.12064336 Ry estimated scf accuracy < 0.05850816 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 3.0 total cpu time spent up to now is 37.8 secs total energy = -258.11881984 Ry Harris-Foulkes estimate = -258.11878365 Ry estimated scf accuracy < 0.00226942 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.73E-06, avg # of iterations = 9.5 total cpu time spent up to now is 45.2 secs total energy = -258.11852533 Ry Harris-Foulkes estimate = -258.11902424 Ry estimated scf accuracy < 0.00238552 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-06, avg # of iterations = 1.7 total cpu time spent up to now is 49.1 secs total energy = -258.11812781 Ry Harris-Foulkes estimate = -258.11856022 Ry estimated scf accuracy < 0.00131456 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 3.2 total cpu time spent up to now is 54.1 secs total energy = -258.11835298 Ry Harris-Foulkes estimate = -258.11836997 Ry estimated scf accuracy < 0.00002954 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-08, avg # of iterations = 4.5 total cpu time spent up to now is 60.3 secs total energy = -258.11836536 Ry Harris-Foulkes estimate = -258.11836941 Ry estimated scf accuracy < 0.00000675 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 65.9 secs total energy = -258.11836721 Ry Harris-Foulkes estimate = -258.11836814 Ry estimated scf accuracy < 0.00000166 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-09, avg # of iterations = 3.5 total cpu time spent up to now is 71.5 secs total energy = -258.11836766 Ry Harris-Foulkes estimate = -258.11836776 Ry estimated scf accuracy < 0.00000022 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-10, avg # of iterations = 3.1 total cpu time spent up to now is 75.9 secs total energy = -258.11836769 Ry Harris-Foulkes estimate = -258.11836769 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-11, avg # of iterations = 4.0 total cpu time spent up to now is 81.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev): -24.8386 -24.8386 -24.7031 -24.7031 -12.7366 -12.7366 -11.4611 -11.4611 -11.4567 -11.4567 -11.4567 -11.4567 -8.5884 -8.5884 -8.3282 -8.3282 -8.3282 -8.3282 -8.3124 -8.3124 -8.0436 -8.0436 -8.0436 -8.0436 -1.6187 -1.6187 0.9823 0.9823 0.9882 0.9882 0.9882 0.9882 2.4877 2.4877 2.4877 2.4877 3.4091 3.4091 3.4431 3.4431 3.4431 3.4431 4.8058 4.8058 4.8234 4.8234 4.8234 4.8234 8.1133 8.1133 11.3502 11.3502 11.3612 11.3612 11.3612 11.3612 12.5356 12.5356 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 ( 4429 PWs) bands (ev): -24.8318 -24.8318 -24.7097 -24.7097 -12.6896 -12.6896 -11.5387 -11.5387 -11.4614 -11.4614 -11.4585 -11.4585 -8.5885 -8.5885 -8.3926 -8.3926 -8.3430 -8.3430 -8.2366 -8.2366 -8.0361 -8.0361 -8.0289 -8.0289 -1.4588 -1.4588 0.9592 0.9592 1.0567 1.0567 1.0593 1.0593 2.5506 2.5506 2.5527 2.5527 3.1217 3.1217 3.3995 3.3995 3.4212 3.4212 4.6166 4.6166 4.6282 4.6282 4.8202 4.8202 8.5419 8.5419 11.3832 11.3832 11.3980 11.3980 11.4024 11.4024 12.5624 12.5624 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 ( 4419 PWs) bands (ev): -24.8153 -24.8153 -24.7258 -24.7258 -12.5726 -12.5726 -11.7213 -11.7213 -11.4649 -11.4649 -11.4619 -11.4619 -8.5871 -8.5871 -8.4215 -8.4215 -8.3702 -8.3702 -8.1645 -8.1645 -8.0462 -8.0462 -8.0022 -8.0022 -1.0889 -1.0889 0.9198 0.9198 1.2137 1.2137 1.2144 1.2144 2.5047 2.5047 2.7373 2.7373 2.7448 2.7448 3.3054 3.3054 3.3269 3.3269 4.2145 4.2145 4.2251 4.2251 4.8246 4.8246 9.5463 9.5463 11.0004 11.0004 11.5925 11.5925 11.5975 11.5975 11.8079 11.8079 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 ( 4446 PWs) bands (ev): -24.8043 -24.8043 -24.7368 -24.7368 -12.4926 -12.4926 -11.8333 -11.8333 -11.4666 -11.4666 -11.4636 -11.4636 -8.5877 -8.5877 -8.4197 -8.4197 -8.3828 -8.3828 -8.1081 -8.1081 -8.0883 -8.0883 -7.9899 -7.9899 -0.8644 -0.8644 0.9082 0.9082 1.2979 1.2979 1.3007 1.3007 2.1732 2.1732 2.9695 2.9695 2.9810 2.9810 3.1197 3.1197 3.1395 3.1395 4.0110 4.0110 4.0216 4.0216 4.8270 4.8270 10.4788 10.4788 10.6219 10.6219 11.1669 11.1669 11.9808 11.9808 11.9835 11.9836 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 ( 4429 PWs) bands (ev): -24.8318 -24.8318 -24.7097 -24.7097 -12.6896 -12.6896 -11.5388 -11.5388 -11.4613 -11.4613 -11.4584 -11.4584 -8.5885 -8.5885 -8.3926 -8.3926 -8.3430 -8.3430 -8.2366 -8.2366 -8.0361 -8.0361 -8.0289 -8.0289 -1.4588 -1.4588 0.9591 0.9591 1.0568 1.0568 1.0593 1.0593 2.5506 2.5506 2.5527 2.5527 3.1217 3.1217 3.3995 3.3995 3.4212 3.4212 4.6165 4.6165 4.6282 4.6282 4.8202 4.8202 8.5419 8.5419 11.3832 11.3832 11.3980 11.3980 11.4024 11.4024 12.5624 12.5624 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 ( 4428 PWs) bands (ev): -24.8294 -24.8294 -24.7120 -24.7120 -12.6716 -12.6716 -11.5602 -11.5602 -11.4662 -11.4662 -11.4638 -11.4638 -8.5874 -8.5874 -8.4138 -8.4138 -8.3287 -8.3287 -8.2316 -8.2316 -8.0309 -8.0309 -8.0253 -8.0253 -1.4008 -1.4008 0.8716 0.8716 1.1207 1.1207 1.1232 1.1232 2.5114 2.5114 2.6217 2.6217 3.1206 3.1206 3.3407 3.3407 3.3613 3.3613 4.6306 4.6306 4.6557 4.6557 4.6646 4.6646 8.6742 8.6742 11.0847 11.0847 11.5767 11.5767 11.5840 11.5840 12.6070 12.6072 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 ( 4417 PWs) bands (ev): -24.8153 -24.8153 -24.7258 -24.7258 -12.5685 -12.5685 -11.7182 -11.7182 -11.4706 -11.4706 -11.4669 -11.4669 -8.5814 -8.5814 -8.4474 -8.4474 -8.3377 -8.3377 -8.1845 -8.1845 -8.0336 -8.0336 -8.0014 -8.0014 -1.0780 -1.0780 0.7640 0.7640 1.2824 1.2824 1.2843 1.2843 2.5681 2.5681 2.6454 2.6454 2.8195 2.8195 3.2225 3.2225 3.3426 3.3426 4.2528 4.2528 4.3653 4.3653 4.6656 4.6656 9.4544 9.4544 10.9755 10.9755 11.5175 11.5175 11.7439 11.7439 12.1183 12.1183 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 ( 4412 PWs) bands (ev): -24.7997 -24.7997 -24.7413 -24.7413 -12.4508 -12.4508 -11.8826 -11.8826 -11.4710 -11.4710 -11.4682 -11.4682 -8.5758 -8.5758 -8.4520 -8.4520 -8.3491 -8.3491 -8.1405 -8.1405 -8.0647 -8.0647 -7.9823 -7.9823 -0.7445 -0.7445 0.6730 0.6730 1.3871 1.3871 1.4263 1.4263 2.2004 2.2004 2.7704 2.7704 2.9493 2.9493 3.1727 3.1727 3.3493 3.3493 3.9307 3.9307 3.9893 3.9893 4.6802 4.6802 10.4213 10.4213 10.7877 10.7877 11.2219 11.2219 11.7519 11.7519 11.9076 11.9076 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 ( 4414 PWs) bands (ev): -24.8043 -24.8043 -24.7367 -24.7367 -12.4866 -12.4866 -11.8374 -11.8374 -11.4706 -11.4706 -11.4650 -11.4650 -8.5770 -8.5770 -8.4459 -8.4459 -8.3550 -8.3550 -8.1469 -8.1469 -8.0615 -8.0615 -7.9848 -7.9848 -0.8389 -0.8389 0.7344 0.7344 1.3115 1.3115 1.3994 1.3994 2.2754 2.2754 2.7237 2.7237 2.9254 2.9254 3.2188 3.2188 3.3956 3.3956 3.9070 3.9070 4.1236 4.1236 4.6924 4.6924 10.1101 10.1101 10.8695 10.8695 11.4347 11.4347 11.5913 11.5913 11.9712 11.9712 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 ( 4419 PWs) bands (ev): -24.8214 -24.8214 -24.7199 -24.7199 -12.6149 -12.6149 -11.6550 -11.6550 -11.4682 -11.4682 -11.4599 -11.4599 -8.5847 -8.5847 -8.4271 -8.4271 -8.3493 -8.3493 -8.1943 -8.1943 -8.0377 -8.0377 -8.0077 -8.0077 -1.2175 -1.2175 0.8694 0.8694 1.1440 1.1440 1.2284 1.2284 2.5895 2.5895 2.7117 2.7117 2.7514 2.7514 3.2942 3.2942 3.4327 3.4327 4.2960 4.2960 4.4913 4.4913 4.7305 4.7305 9.1416 9.1416 11.1839 11.1839 11.3588 11.3588 11.7453 11.7453 12.2135 12.2136 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 ( 4419 PWs) bands (ev): -24.8153 -24.8153 -24.7258 -24.7258 -12.5726 -12.5726 -11.7214 -11.7214 -11.4648 -11.4648 -11.4619 -11.4619 -8.5871 -8.5871 -8.4215 -8.4215 -8.3702 -8.3702 -8.1645 -8.1645 -8.0462 -8.0462 -8.0022 -8.0022 -1.0889 -1.0889 0.9197 0.9197 1.2137 1.2137 1.2145 1.2145 2.5047 2.5047 2.7373 2.7373 2.7448 2.7448 3.3053 3.3053 3.3268 3.3268 4.2146 4.2146 4.2251 4.2251 4.8247 4.8247 9.5463 9.5463 11.0004 11.0004 11.5925 11.5925 11.5975 11.5975 11.8079 11.8079 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 ( 4417 PWs) bands (ev): -24.8153 -24.8153 -24.7258 -24.7258 -12.5685 -12.5685 -11.7183 -11.7183 -11.4706 -11.4706 -11.4668 -11.4668 -8.5814 -8.5814 -8.4474 -8.4474 -8.3377 -8.3377 -8.1845 -8.1845 -8.0336 -8.0336 -8.0014 -8.0014 -1.0780 -1.0780 0.7639 0.7639 1.2824 1.2824 1.2843 1.2843 2.5680 2.5680 2.6454 2.6454 2.8195 2.8195 3.2225 3.2225 3.3426 3.3426 4.2527 4.2527 4.3653 4.3653 4.6657 4.6657 9.4544 9.4544 10.9755 10.9755 11.5175 11.5175 11.7439 11.7439 12.1183 12.1183 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 ( 4424 PWs) bands (ev): -24.8043 -24.8043 -24.7367 -24.7367 -12.4775 -12.4775 -11.8318 -11.8318 -11.4795 -11.4795 -11.4782 -11.4782 -8.5707 -8.5707 -8.4841 -8.4841 -8.2991 -8.2991 -8.1921 -8.1921 -8.0120 -8.0120 -8.0010 -8.0010 -0.8213 -0.8213 0.5355 0.5355 1.4630 1.4630 1.4637 1.4637 2.4895 2.4895 2.6012 2.6012 3.0007 3.0007 3.0745 3.0745 3.0892 3.0892 4.1552 4.1552 4.4039 4.4039 4.4114 4.4114 9.9217 9.9217 10.8226 10.8226 11.7391 11.7391 11.7453 11.7453 12.0657 12.0657 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 ( 4403 PWs) bands (ev): -24.7873 -24.7873 -24.7535 -24.7535 -12.3352 -12.3352 -12.0101 -12.0101 -11.4809 -11.4809 -11.4789 -11.4789 -8.5550 -8.5550 -8.4989 -8.4989 -8.2906 -8.2906 -8.1836 -8.1836 -8.0315 -8.0315 -7.9802 -7.9802 -0.4420 -0.4420 0.2909 0.2909 1.5894 1.5894 1.5990 1.5990 2.3041 2.3041 2.5489 2.5489 2.8889 2.8889 3.1177 3.1177 3.3064 3.3064 3.8485 3.8485 4.1421 4.1421 4.4129 4.4129 10.6501 10.6501 10.9650 10.9650 11.3036 11.3036 11.5831 11.5831 11.7578 11.7578 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 ( 4412 PWs) bands (ev): -24.7873 -24.7873 -24.7536 -24.7536 -12.3413 -12.3413 -12.0116 -12.0116 -11.4751 -11.4751 -11.4735 -11.4735 -8.5579 -8.5579 -8.4786 -8.4786 -8.3203 -8.3203 -8.1591 -8.1591 -8.0591 -8.0591 -7.9714 -7.9714 -0.4507 -0.4507 0.3662 0.3662 1.5037 1.5037 1.5568 1.5568 2.1629 2.1629 2.7565 2.7565 2.7701 2.7701 3.4368 3.4368 3.4748 3.4748 3.6480 3.6480 3.8763 3.8763 4.5006 4.5006 10.7635 10.7635 10.9059 10.9059 11.1767 11.1767 11.5830 11.5830 11.7499 11.7499 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 ( 4414 PWs) bands (ev): -24.8043 -24.8043 -24.7367 -24.7367 -12.4866 -12.4866 -11.8375 -11.8375 -11.4706 -11.4706 -11.4650 -11.4650 -8.5770 -8.5770 -8.4459 -8.4459 -8.3550 -8.3550 -8.1469 -8.1469 -8.0615 -8.0615 -7.9848 -7.9848 -0.8389 -0.8389 0.7343 0.7343 1.3115 1.3115 1.3994 1.3994 2.2754 2.2754 2.7237 2.7237 2.9254 2.9254 3.2187 3.2187 3.3955 3.3955 3.9071 3.9071 4.1236 4.1236 4.6925 4.6925 10.1101 10.1101 10.8695 10.8695 11.4347 11.4347 11.5913 11.5913 11.9712 11.9712 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 ( 4446 PWs) bands (ev): -24.8043 -24.8043 -24.7368 -24.7368 -12.4925 -12.4925 -11.8335 -11.8335 -11.4666 -11.4666 -11.4636 -11.4636 -8.5877 -8.5877 -8.4197 -8.4197 -8.3828 -8.3828 -8.1081 -8.1081 -8.0883 -8.0883 -7.9899 -7.9899 -0.8644 -0.8644 0.9080 0.9080 1.2979 1.2979 1.3008 1.3008 2.1732 2.1732 2.9696 2.9696 2.9810 2.9810 3.1195 3.1195 3.1394 3.1394 4.0110 4.0110 4.0217 4.0217 4.8270 4.8270 10.4788 10.4788 10.6219 10.6219 11.1669 11.1669 11.9808 11.9808 11.9835 11.9835 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 ( 4412 PWs) bands (ev): -24.7997 -24.7997 -24.7413 -24.7413 -12.4507 -12.4507 -11.8827 -11.8827 -11.4710 -11.4710 -11.4681 -11.4681 -8.5758 -8.5758 -8.4520 -8.4520 -8.3491 -8.3491 -8.1405 -8.1405 -8.0647 -8.0647 -7.9823 -7.9823 -0.7445 -0.7445 0.6729 0.6729 1.3871 1.3871 1.4263 1.4263 2.2004 2.2004 2.7704 2.7704 2.9493 2.9493 3.1726 3.1726 3.3493 3.3493 3.9308 3.9308 3.9893 3.9893 4.6802 4.6802 10.4213 10.4213 10.7877 10.7877 11.2219 11.2219 11.7519 11.7519 11.9076 11.9076 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 ( 4403 PWs) bands (ev): -24.7873 -24.7873 -24.7535 -24.7535 -12.3352 -12.3352 -12.0102 -12.0102 -11.4809 -11.4809 -11.4789 -11.4789 -8.5550 -8.5550 -8.4989 -8.4989 -8.2906 -8.2906 -8.1836 -8.1836 -8.0315 -8.0315 -7.9802 -7.9802 -0.4420 -0.4420 0.2909 0.2909 1.5894 1.5894 1.5990 1.5990 2.3041 2.3041 2.5489 2.5489 2.8889 2.8889 3.1177 3.1177 3.3063 3.3063 3.8485 3.8485 4.1421 4.1421 4.4129 4.4129 10.6501 10.6501 10.9650 10.9650 11.3036 11.3037 11.5831 11.5831 11.7578 11.7578 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 ( 4360 PWs) bands (ev): -24.7704 -24.7704 -24.7704 -24.7704 -12.1749 -12.1749 -12.1748 -12.1748 -11.4859 -11.4859 -11.4858 -11.4858 -8.5337 -8.5337 -8.5337 -8.5337 -8.2305 -8.2305 -8.2305 -8.2305 -7.9992 -7.9992 -7.9992 -7.9992 -0.0789 -0.0789 -0.0788 -0.0788 1.7108 1.7108 1.7109 1.7109 2.4143 2.4143 2.4143 2.4143 2.8489 2.8489 2.8490 2.8490 3.5538 3.5538 3.5539 3.5539 4.3159 4.3159 4.3160 4.3160 11.1424 11.1424 11.1424 11.1424 11.2534 11.2534 11.2534 11.2535 11.6864 11.6864 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 ( 4417 PWs) bands (ev): -24.8153 -24.8153 -24.7258 -24.7258 -12.5685 -12.5685 -11.7183 -11.7183 -11.4706 -11.4706 -11.4669 -11.4669 -8.5814 -8.5814 -8.4474 -8.4474 -8.3377 -8.3377 -8.1845 -8.1845 -8.0336 -8.0336 -8.0014 -8.0014 -1.0780 -1.0780 0.7639 0.7639 1.2825 1.2825 1.2843 1.2843 2.5680 2.5680 2.6454 2.6454 2.8195 2.8195 3.2225 3.2225 3.3426 3.3426 4.2528 4.2528 4.3652 4.3652 4.6657 4.6657 9.4544 9.4544 10.9755 10.9755 11.5175 11.5175 11.7439 11.7439 12.1182 12.1183 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 ( 4419 PWs) bands (ev): -24.8214 -24.8214 -24.7199 -24.7199 -12.6149 -12.6149 -11.6551 -11.6551 -11.4683 -11.4683 -11.4598 -11.4598 -8.5847 -8.5847 -8.4271 -8.4271 -8.3493 -8.3493 -8.1943 -8.1943 -8.0377 -8.0377 -8.0077 -8.0077 -1.2175 -1.2175 0.8693 0.8693 1.1441 1.1441 1.2284 1.2284 2.5895 2.5895 2.7117 2.7117 2.7514 2.7514 3.2942 3.2942 3.4327 3.4327 4.2959 4.2959 4.4913 4.4913 4.7306 4.7306 9.1416 9.1416 11.1839 11.1839 11.3588 11.3588 11.7453 11.7453 12.2134 12.2136 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 ( 4418 PWs) bands (ev): -24.7997 -24.7997 -24.7412 -24.7412 -12.4447 -12.4447 -11.8849 -11.8849 -11.4755 -11.4755 -11.4710 -11.4710 -8.5673 -8.5673 -8.4718 -8.4718 -8.3260 -8.3260 -8.1665 -8.1665 -8.0453 -8.0453 -7.9819 -7.9819 -0.7220 -0.7220 0.5533 0.5533 1.4253 1.4253 1.4762 1.4762 2.3335 2.3335 2.5923 2.5923 2.9801 2.9801 3.2085 3.2085 3.2895 3.2895 3.9176 3.9176 4.2234 4.2234 4.4968 4.4968 10.1920 10.1920 10.9228 10.9228 11.4370 11.4370 11.5331 11.5331 12.0958 12.0958 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 ( 4408 PWs) bands (ev): -24.7873 -24.7873 -24.7536 -24.7536 -12.3411 -12.3411 -12.0118 -12.0118 -11.4751 -11.4751 -11.4734 -11.4734 -8.5574 -8.5574 -8.4792 -8.4792 -8.3204 -8.3204 -8.1601 -8.1601 -8.0572 -8.0572 -7.9721 -7.9721 -0.4499 -0.4499 0.3629 0.3629 1.5103 1.5103 1.5511 1.5511 2.1926 2.1926 2.6272 2.6272 2.9203 2.9203 3.2605 3.2605 3.5536 3.5536 3.6377 3.6377 3.9830 3.9830 4.4519 4.4519 10.7980 10.7980 10.8800 10.8800 11.1746 11.1746 11.4622 11.4622 12.0749 12.0749 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 ( 4412 PWs) bands (ev): -24.7997 -24.7997 -24.7413 -24.7413 -12.4507 -12.4507 -11.8827 -11.8827 -11.4709 -11.4709 -11.4681 -11.4681 -8.5758 -8.5758 -8.4520 -8.4520 -8.3491 -8.3491 -8.1405 -8.1405 -8.0647 -8.0647 -7.9823 -7.9823 -0.7445 -0.7445 0.6729 0.6729 1.3871 1.3871 1.4263 1.4263 2.2004 2.2004 2.7704 2.7704 2.9493 2.9493 3.1726 3.1726 3.3493 3.3493 3.9307 3.9307 3.9894 3.9894 4.6802 4.6802 10.4213 10.4213 10.7877 10.7877 11.2219 11.2220 11.7519 11.7521 11.9076 11.9077 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 ( 4414 PWs) bands (ev): -24.8043 -24.8043 -24.7367 -24.7367 -12.4866 -12.4866 -11.8375 -11.8375 -11.4706 -11.4706 -11.4649 -11.4649 -8.5770 -8.5770 -8.4459 -8.4459 -8.3550 -8.3550 -8.1469 -8.1469 -8.0615 -8.0615 -7.9848 -7.9848 -0.8389 -0.8389 0.7343 0.7343 1.3115 1.3115 1.3994 1.3994 2.2754 2.2754 2.7236 2.7236 2.9254 2.9254 3.2187 3.2187 3.3955 3.3955 3.9070 3.9070 4.1237 4.1237 4.6925 4.6925 10.1101 10.1101 10.8695 10.8695 11.4347 11.4347 11.5913 11.5913 11.9712 11.9712 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 ( 4418 PWs) bands (ev): -24.7997 -24.7997 -24.7412 -24.7412 -12.4447 -12.4447 -11.8849 -11.8849 -11.4755 -11.4755 -11.4709 -11.4709 -8.5673 -8.5673 -8.4718 -8.4718 -8.3260 -8.3260 -8.1665 -8.1665 -8.0453 -8.0453 -7.9819 -7.9819 -0.7220 -0.7220 0.5532 0.5532 1.4253 1.4253 1.4762 1.4762 2.3335 2.3335 2.5923 2.5923 2.9801 2.9801 3.2084 3.2084 3.2895 3.2895 3.9176 3.9176 4.2234 4.2234 4.4969 4.4969 10.1920 10.1920 10.9228 10.9228 11.4370 11.4370 11.5331 11.5331 12.0958 12.0958 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 ( 4403 PWs) bands (ev): -24.7873 -24.7873 -24.7535 -24.7535 -12.3352 -12.3352 -12.0102 -12.0102 -11.4808 -11.4808 -11.4790 -11.4790 -8.5550 -8.5550 -8.4989 -8.4989 -8.2906 -8.2906 -8.1836 -8.1836 -8.0315 -8.0315 -7.9802 -7.9802 -0.4420 -0.4420 0.2909 0.2909 1.5894 1.5894 1.5990 1.5990 2.3041 2.3041 2.5489 2.5489 2.8888 2.8888 3.1177 3.1177 3.3063 3.3063 3.8485 3.8485 4.1421 4.1421 4.4129 4.4129 10.6501 10.6501 10.9650 10.9650 11.3037 11.3037 11.5831 11.5831 11.7578 11.7578 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 ( 4388 PWs) bands (ev): -24.7704 -24.7704 -24.7704 -24.7704 -12.1798 -12.1798 -12.1794 -12.1794 -11.4796 -11.4796 -11.4787 -11.4787 -8.5423 -8.5423 -8.5064 -8.5064 -8.2878 -8.2878 -8.1851 -8.1851 -8.0398 -8.0398 -7.9726 -7.9726 -0.0568 -0.0568 -0.0553 -0.0553 1.6227 1.6227 1.6283 1.6283 2.3707 2.3707 2.3817 2.3817 3.0025 3.0025 3.0125 3.0125 3.6069 3.6069 3.6081 3.6081 4.1944 4.1944 4.2009 4.2009 11.0550 11.0550 11.0567 11.0567 11.2149 11.2149 11.2158 11.2158 11.9332 11.9381 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 ( 4408 PWs) bands (ev): -24.7873 -24.7873 -24.7536 -24.7536 -12.3411 -12.3411 -12.0119 -12.0119 -11.4750 -11.4750 -11.4734 -11.4734 -8.5574 -8.5574 -8.4792 -8.4792 -8.3204 -8.3204 -8.1601 -8.1601 -8.0572 -8.0572 -7.9721 -7.9721 -0.4499 -0.4499 0.3628 0.3628 1.5104 1.5104 1.5511 1.5511 2.1926 2.1926 2.6272 2.6272 2.9203 2.9203 3.2604 3.2604 3.5535 3.5535 3.6378 3.6378 3.9830 3.9830 4.4519 4.4519 10.7980 10.7980 10.8800 10.8800 11.1746 11.1746 11.4622 11.4622 12.0749 12.0749 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 ( 4412 PWs) bands (ev): -24.7873 -24.7873 -24.7536 -24.7536 -12.3412 -12.3412 -12.0116 -12.0116 -11.4752 -11.4752 -11.4734 -11.4734 -8.5579 -8.5579 -8.4786 -8.4786 -8.3203 -8.3203 -8.1591 -8.1591 -8.0591 -8.0591 -7.9714 -7.9714 -0.4507 -0.4507 0.3661 0.3661 1.5037 1.5037 1.5568 1.5568 2.1629 2.1629 2.7565 2.7565 2.7701 2.7701 3.4368 3.4368 3.4748 3.4748 3.6479 3.6479 3.8764 3.8764 4.5007 4.5007 10.7635 10.7635 10.9059 10.9059 11.1767 11.1767 11.5830 11.5830 11.7499 11.7499 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 ( 4408 PWs) bands (ev): -24.7873 -24.7873 -24.7536 -24.7536 -12.3411 -12.3411 -12.0119 -12.0119 -11.4751 -11.4751 -11.4733 -11.4733 -8.5574 -8.5574 -8.4792 -8.4792 -8.3204 -8.3204 -8.1601 -8.1601 -8.0572 -8.0572 -7.9721 -7.9721 -0.4498 -0.4498 0.3628 0.3628 1.5104 1.5104 1.5511 1.5511 2.1926 2.1926 2.6271 2.6271 2.9203 2.9203 3.2605 3.2605 3.5535 3.5535 3.6377 3.6377 3.9830 3.9830 4.4519 4.4519 10.7980 10.7980 10.8800 10.8800 11.1746 11.1746 11.4622 11.4622 12.0749 12.0749 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 5.6031 ev ! total energy = -258.11836770 Ry Harris-Foulkes estimate = -258.11836771 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -85.63409672 Ry hartree contribution = 67.26857686 Ry xc contribution = -58.58970341 Ry ewald contribution = -181.16314444 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file KAlO2.save init_run : 2.09s CPU 2.22s WALL ( 1 calls) electrons : 75.88s CPU 77.05s WALL ( 1 calls) Called by init_run: wfcinit : 1.74s CPU 1.76s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 64.36s CPU 65.39s WALL ( 14 calls) sum_band : 10.19s CPU 10.29s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.07s WALL ( 15 calls) newd : 1.22s CPU 1.26s WALL ( 15 calls) mix_rho : 0.05s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 928 calls) cegterg : 61.70s CPU 62.57s WALL ( 448 calls) Called by sum_band: sum_band:bec : 2.16s CPU 2.11s WALL ( 448 calls) addusdens : 0.82s CPU 0.84s WALL ( 14 calls) Called by *egterg: h_psi : 38.22s CPU 38.91s WALL ( 2244 calls) s_psi : 4.08s CPU 4.32s WALL ( 2244 calls) g_psi : 0.07s CPU 0.07s WALL ( 1764 calls) cdiaghg : 15.82s CPU 15.34s WALL ( 2212 calls) cegterg:over : 1.63s CPU 1.71s WALL ( 1764 calls) cegterg:upda : 1.26s CPU 1.57s WALL ( 1764 calls) cegterg:last : 0.46s CPU 0.44s WALL ( 448 calls) cdiaghg:chol : 0.90s CPU 0.90s WALL ( 2212 calls) cdiaghg:inve : 0.50s CPU 0.56s WALL ( 2212 calls) cdiaghg:para : 0.90s CPU 0.94s WALL ( 4424 calls) Called by h_psi: h_psi:vloc : 32.35s CPU 33.23s WALL ( 2244 calls) h_psi:vnl : 5.81s CPU 5.58s WALL ( 2244 calls) add_vuspsi : 3.06s CPU 2.89s WALL ( 2244 calls) General routines calbec : 3.60s CPU 3.54s WALL ( 2692 calls) fft : 0.14s CPU 0.14s WALL ( 449 calls) ffts : 0.03s CPU 0.02s WALL ( 116 calls) fftw : 35.96s CPU 36.74s WALL ( 343892 calls) interpolate : 0.06s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 11.94s CPU 12.18s WALL ( 344457 calls) PWSCF : 1m21.49s CPU 1m24.10s WALL This run was terminated on: 19:28:59 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=