Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:25: 7 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 50 22 6 2698 776 122 Max 51 23 7 2703 794 131 Sum 1829 793 241 97205 28165 4533 bravais-lattice index = 14 lattice parameter (alat) = 7.0827 a.u. unit-cell volume = 590.0180 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 457.0000 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)= 7.082693 celldm(2)= 1.000000 celldm(3)= 1.660619 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.660619 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.602185 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 3 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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) F 7.00 18.99840 F( 1.00) Bi 15.00 208.98040 Bi( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1505463), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3010925), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1505463), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.3010925), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1505463), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.3010925), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1505463), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.3010925), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1505463), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.3010925), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1505463), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.3010925), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1505463), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.3010925), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1505463), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.3010925), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1505463), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.3010925), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1505463), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.3010925), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 97205 G-vectors FFT dimensions: ( 50, 50, 81) Smooth grid: 28165 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 220, 68) NL pseudopotentials 0.21 Mb ( 110, 124) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2700) G-vector shells 0.01 Mb ( 1268) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 220, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.26 Mb ( 124, 2, 68) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 55.99828, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 35.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.6 secs total energy = -470.94051451 Ry Harris-Foulkes estimate = -472.36729314 Ry estimated scf accuracy < 1.83276213 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.4 secs total energy = -470.73281685 Ry Harris-Foulkes estimate = -472.96679287 Ry estimated scf accuracy < 5.71224796 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.8 secs total energy = -471.84016909 Ry Harris-Foulkes estimate = -472.05369363 Ry estimated scf accuracy < 0.68928143 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.0 total cpu time spent up to now is 15.4 secs total energy = -471.92151932 Ry Harris-Foulkes estimate = -471.93385600 Ry estimated scf accuracy < 0.03693752 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-05, avg # of iterations = 3.0 total cpu time spent up to now is 18.7 secs total energy = -471.92875743 Ry Harris-Foulkes estimate = -471.92954136 Ry estimated scf accuracy < 0.00232700 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 2.4 total cpu time spent up to now is 22.0 secs total energy = -471.92912660 Ry Harris-Foulkes estimate = -471.92949530 Ry estimated scf accuracy < 0.00095561 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 1.3 total cpu time spent up to now is 24.3 secs total energy = -471.92926133 Ry Harris-Foulkes estimate = -471.92926539 Ry estimated scf accuracy < 0.00001924 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-08, avg # of iterations = 3.6 total cpu time spent up to now is 28.9 secs total energy = -471.92928034 Ry Harris-Foulkes estimate = -471.92928459 Ry estimated scf accuracy < 0.00001175 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 31.4 secs total energy = -471.92928165 Ry Harris-Foulkes estimate = -471.92928178 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-10, avg # of iterations = 3.2 total cpu time spent up to now is 34.9 secs total energy = -471.92928206 Ry Harris-Foulkes estimate = -471.92928210 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 1.0 total cpu time spent up to now is 37.1 secs total energy = -471.92928203 Ry Harris-Foulkes estimate = -471.92928206 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 3.0 total cpu time spent up to now is 40.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3523 PWs) bands (ev): -14.3653 -14.3653 -14.3168 -14.3168 -14.2956 -14.2956 -14.2764 -14.2764 -12.1110 -12.1110 -11.9341 -11.9341 -11.5689 -11.5689 -11.3878 -11.3878 -11.3259 -11.3259 -11.3140 -11.3140 -11.2581 -11.2581 -11.1761 -11.1761 -9.8299 -9.8299 -6.9407 -6.9407 -0.8155 -0.8155 2.1663 2.1663 3.9410 3.9410 4.3599 4.3599 6.0938 6.0938 6.4281 6.4281 6.5563 6.5563 6.6032 6.6032 6.6073 6.6073 6.8446 6.8446 7.1277 7.1277 7.4975 7.4975 7.7642 7.7642 8.3248 8.3248 12.2168 12.2168 12.3065 12.3065 14.7402 14.7402 15.5325 15.5325 15.7931 15.7931 17.4280 17.4280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1505 ( 3502 PWs) bands (ev): -14.3654 -14.3654 -14.3165 -14.3165 -14.2989 -14.2989 -14.2715 -14.2715 -12.0837 -12.0837 -11.9476 -11.9476 -11.5690 -11.5690 -11.3868 -11.3868 -11.3249 -11.3249 -11.3070 -11.3070 -11.2600 -11.2600 -11.1976 -11.1976 -9.8423 -9.8423 -6.9407 -6.9407 -0.7378 -0.7378 2.0932 2.0932 3.9935 3.9935 4.4117 4.4117 5.8418 5.8418 6.1397 6.1397 6.2907 6.2907 6.7910 6.7910 6.8474 6.8474 7.0632 7.0632 7.1259 7.1259 7.5144 7.5144 7.7671 7.7671 8.5648 8.5648 11.8172 11.8172 12.4676 12.4676 14.4224 14.4224 15.6063 15.6063 15.9097 15.9097 17.4510 17.4510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3011 ( 3490 PWs) bands (ev): -14.3657 -14.3657 -14.3161 -14.3161 -14.3013 -14.3013 -14.2675 -14.2675 -12.0465 -12.0465 -11.9704 -11.9704 -11.5692 -11.5692 -11.3857 -11.3857 -11.3237 -11.3237 -11.2960 -11.2960 -11.2621 -11.2621 -11.2236 -11.2236 -9.8545 -9.8545 -6.9407 -6.9407 -0.6563 -0.6563 2.0173 2.0173 4.0518 4.0518 4.4689 4.4689 5.6428 5.6428 5.9684 5.9684 6.1282 6.1282 6.8889 6.8889 6.9330 6.9330 7.1243 7.1243 7.3039 7.3039 7.5156 7.5156 7.7692 7.7692 8.7679 8.7679 11.5826 11.5826 12.4331 12.4331 14.1945 14.1945 15.6811 15.6811 15.9689 15.9689 17.4763 17.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3522 PWs) bands (ev): -14.3644 -14.3644 -14.3139 -14.3139 -14.2950 -14.2950 -14.2810 -14.2810 -12.0826 -12.0826 -11.9321 -11.9321 -11.5731 -11.5731 -11.3806 -11.3806 -11.3314 -11.3314 -11.3098 -11.3098 -11.2951 -11.2951 -11.1889 -11.1889 -9.6495 -9.6495 -7.0434 -7.0434 -0.8164 -0.8164 1.9086 1.9086 4.0292 4.0292 4.4538 4.4538 5.9209 5.9209 6.2486 6.2486 6.4728 6.4728 6.5987 6.5987 6.6052 6.6052 7.0278 7.0278 7.0499 7.0499 7.4279 7.4279 7.7519 7.7519 8.3756 8.3756 12.4124 12.4124 12.6116 12.6116 14.7546 14.7546 15.2335 15.2335 15.4952 15.4952 16.8127 16.8127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1505 ( 3505 PWs) bands (ev): -14.3645 -14.3645 -14.3137 -14.3137 -14.2982 -14.2982 -14.2765 -14.2765 -12.0600 -12.0600 -11.9405 -11.9405 -11.5718 -11.5718 -11.3791 -11.3791 -11.3336 -11.3336 -11.3143 -11.3143 -11.2880 -11.2880 -11.2067 -11.2067 -9.6614 -9.6614 -7.0432 -7.0432 -0.7498 -0.7498 1.8425 1.8425 4.0851 4.0851 4.5076 4.5076 5.7772 5.7772 6.1083 6.1083 6.3049 6.3049 6.6182 6.6182 6.8205 6.8205 6.9653 6.9653 7.1719 7.1719 7.4369 7.4369 7.7430 7.7430 8.5749 8.5749 12.1345 12.1345 12.7536 12.7536 14.3903 14.3903 15.3905 15.3905 15.5237 15.5237 16.8823 16.8823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.3011 ( 3492 PWs) bands (ev): -14.3646 -14.3646 -14.3135 -14.3135 -14.3004 -14.3004 -14.2730 -14.2730 -12.0320 -12.0320 -11.9536 -11.9536 -11.5704 -11.5704 -11.3777 -11.3777 -11.3372 -11.3372 -11.3165 -11.3165 -11.2793 -11.2793 -11.2277 -11.2277 -9.6732 -9.6732 -7.0431 -7.0431 -0.6804 -0.6804 1.7760 1.7760 4.1414 4.1414 4.5610 4.5610 5.6880 5.6880 5.9546 5.9546 6.1485 6.1485 6.8173 6.8173 6.8669 6.8669 6.9026 6.9026 7.2431 7.2431 7.4435 7.4435 7.7453 7.7453 8.7597 8.7597 11.9338 11.9338 12.7989 12.7989 14.1371 14.1371 15.4002 15.4002 15.6241 15.6241 16.9499 16.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3522 PWs) bands (ev): -14.3579 -14.3579 -14.3112 -14.3112 -14.2954 -14.2954 -14.2918 -14.2918 -12.0181 -12.0181 -11.9290 -11.9290 -11.5692 -11.5692 -11.3955 -11.3955 -11.3577 -11.3577 -11.3384 -11.3384 -11.2909 -11.2909 -11.2084 -11.2084 -9.1861 -9.1861 -7.3701 -7.3701 -0.7075 -0.7075 1.2313 1.2313 4.2507 4.2507 4.7859 4.7859 5.4824 5.4824 5.9928 5.9928 6.3268 6.3268 6.6252 6.6252 6.6608 6.6608 6.8667 6.8667 6.9679 6.9679 7.1713 7.1713 8.0674 8.0674 8.4979 8.4979 12.5061 12.5061 13.1124 13.1124 14.4302 14.4302 15.0739 15.0739 15.5313 15.5313 16.2664 16.2664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1505 ( 3508 PWs) bands (ev): -14.3576 -14.3576 -14.3110 -14.3110 -14.2978 -14.2978 -14.2889 -14.2889 -12.0057 -12.0057 -11.9261 -11.9261 -11.5672 -11.5672 -11.4086 -11.4086 -11.3566 -11.3566 -11.3325 -11.3325 -11.2877 -11.2877 -11.2225 -11.2225 -9.1960 -9.1960 -7.3703 -7.3703 -0.6670 -0.6670 1.1851 1.1851 4.3207 4.3207 4.8440 4.8440 5.4929 5.4929 5.9473 5.9473 6.2770 6.2770 6.4382 6.4382 6.7790 6.7790 6.8702 6.8702 6.9602 6.9602 7.2695 7.2695 7.9891 7.9891 8.5897 8.5897 12.4903 12.4903 13.0578 13.0578 14.3358 14.3358 14.9883 14.9883 15.4767 15.4767 16.3325 16.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.3011 ( 3498 PWs) bands (ev): -14.3573 -14.3573 -14.3107 -14.3107 -14.2993 -14.2993 -14.2871 -14.2871 -11.9937 -11.9937 -11.9222 -11.9222 -11.5651 -11.5651 -11.4222 -11.4222 -11.3538 -11.3538 -11.3292 -11.3292 -11.2806 -11.2806 -11.2402 -11.2402 -9.2057 -9.2057 -7.3705 -7.3705 -0.6254 -0.6254 1.1396 1.1396 4.3854 4.3854 4.9008 4.9008 5.5632 5.5632 5.8169 5.8169 6.2804 6.2804 6.3178 6.3178 6.8393 6.8393 6.9007 6.9007 6.9501 6.9501 7.3108 7.3108 7.9002 7.9002 8.6986 8.6986 12.4429 12.4429 13.0212 13.0212 14.2509 14.2509 14.8767 14.8767 15.4855 15.4855 16.3765 16.3765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3512 PWs) bands (ev): -14.3428 -14.3428 -14.3228 -14.3228 -14.2982 -14.2982 -14.2953 -14.2953 -11.9610 -11.9610 -11.9339 -11.9339 -11.5339 -11.5339 -11.4706 -11.4706 -11.3542 -11.3542 -11.3480 -11.3480 -11.2637 -11.2637 -11.2343 -11.2343 -8.5650 -8.5650 -7.9119 -7.9119 -0.3100 -0.3100 0.3950 0.3950 4.5622 4.5622 4.9423 4.9423 5.4171 5.4171 5.8877 5.8877 6.0690 6.0690 6.2632 6.2632 6.7169 6.7169 6.7385 6.7385 6.9414 6.9414 7.0969 7.0969 8.3949 8.3949 8.5500 8.5500 12.5528 12.5528 12.8323 12.8323 14.6105 14.6105 14.9487 14.9487 15.9693 15.9693 16.0756 16.0756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1505 ( 3519 PWs) bands (ev): -14.3420 -14.3420 -14.3216 -14.3216 -14.2991 -14.2991 -14.2961 -14.2961 -11.9540 -11.9540 -11.9256 -11.9256 -11.5365 -11.5365 -11.4809 -11.4809 -11.3483 -11.3483 -11.3408 -11.3408 -11.2690 -11.2690 -11.2449 -11.2449 -8.5710 -8.5710 -7.9141 -7.9141 -0.2998 -0.2998 0.3757 0.3757 4.6580 4.6580 5.0494 5.0494 5.4475 5.4475 5.7998 5.7998 5.9811 5.9811 6.2401 6.2401 6.6143 6.6143 6.7460 6.7460 7.0518 7.0518 7.2259 7.2259 8.3027 8.3027 8.5302 8.5302 12.5150 12.5150 12.7307 12.7307 14.6032 14.6032 14.8652 14.8652 15.8941 15.8941 16.1076 16.1076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.3011 ( 3518 PWs) bands (ev): -14.3411 -14.3411 -14.3202 -14.3202 -14.3002 -14.3002 -14.2968 -14.2968 -11.9473 -11.9473 -11.9162 -11.9162 -11.5391 -11.5391 -11.4914 -11.4914 -11.3411 -11.3411 -11.3331 -11.3331 -11.2738 -11.2738 -11.2580 -11.2580 -8.5770 -8.5770 -7.9163 -7.9163 -0.2894 -0.2894 0.3565 0.3565 4.7587 4.7587 5.1956 5.1956 5.4709 5.4709 5.6830 5.6830 5.8923 5.8923 6.2565 6.2565 6.5347 6.5347 6.7213 6.7213 7.1677 7.1677 7.3152 7.3152 8.2032 8.2032 8.5167 8.5167 12.4724 12.4724 12.6272 12.6272 14.5923 14.5923 14.7888 14.7888 15.8487 15.8487 16.1246 16.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3517 PWs) bands (ev): -14.3650 -14.3650 -14.3118 -14.3118 -14.2942 -14.2942 -14.2843 -14.2843 -12.0606 -12.0606 -11.9348 -11.9348 -11.5716 -11.5716 -11.3761 -11.3761 -11.3463 -11.3463 -11.3172 -11.3172 -11.3080 -11.3080 -11.1828 -11.1828 -9.4863 -9.4863 -7.1234 -7.1234 -0.8273 -0.8273 1.6975 1.6975 3.9303 3.9303 4.6491 4.6491 5.7086 5.7086 5.9026 5.9026 6.3634 6.3634 6.5784 6.5784 6.7707 6.7707 7.0771 7.0771 7.1469 7.1469 7.4321 7.4321 7.8849 7.8849 8.3866 8.3866 12.4047 12.4047 12.8546 12.8546 14.6448 14.6448 15.2476 15.2476 15.4910 15.4910 16.2828 16.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1505 ( 3515 PWs) bands (ev): -14.3652 -14.3652 -14.3121 -14.3121 -14.2970 -14.2970 -14.2798 -14.2798 -12.0422 -12.0422 -11.9396 -11.9396 -11.5701 -11.5701 -11.3760 -11.3760 -11.3542 -11.3542 -11.3191 -11.3191 -11.2948 -11.2948 -11.2021 -11.2021 -9.4974 -9.4974 -7.1231 -7.1231 -0.7724 -0.7724 1.6361 1.6361 3.9952 3.9952 4.7258 4.7258 5.6294 5.6294 5.7730 5.7730 6.3432 6.3432 6.7459 6.7459 6.7807 6.7807 6.8682 6.8682 7.1185 7.1185 7.5566 7.5566 7.8785 7.8785 8.5342 8.5342 12.2754 12.2754 12.9253 12.9253 14.3391 14.3391 15.2825 15.2825 15.5048 15.5048 16.3557 16.3557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.3011 ( 3504 PWs) bands (ev): -14.3653 -14.3653 -14.3124 -14.3124 -14.2986 -14.2986 -14.2764 -14.2764 -12.0206 -12.0206 -11.9470 -11.9470 -11.5684 -11.5684 -11.3763 -11.3763 -11.3598 -11.3598 -11.3213 -11.3213 -11.2786 -11.2786 -11.2266 -11.2266 -9.5085 -9.5085 -7.1227 -7.1227 -0.7157 -0.7157 1.5762 1.5762 4.0529 4.0529 4.8249 4.8249 5.4607 5.4607 5.7763 5.7763 6.2966 6.2966 6.7100 6.7100 6.8212 6.8212 6.9204 6.9204 7.0431 7.0431 7.5966 7.5966 7.8722 7.8722 8.7007 8.7007 12.1274 12.1274 13.0098 13.0098 14.0806 14.0806 15.2691 15.2691 15.5452 15.5452 16.4167 16.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3535 PWs) bands (ev): -14.3618 -14.3618 -14.3132 -14.3132 -14.2940 -14.2940 -14.2903 -14.2903 -12.0118 -12.0118 -11.9397 -11.9397 -11.5646 -11.5646 -11.4261 -11.4261 -11.3532 -11.3532 -11.3213 -11.3213 -11.2872 -11.2872 -11.1864 -11.1864 -9.0560 -9.0560 -7.3931 -7.3931 -0.7496 -0.7496 1.0871 1.0871 3.8965 3.8965 4.9928 4.9928 5.1928 5.1928 5.6661 5.6661 6.2986 6.2986 6.6552 6.6552 6.7090 6.7090 7.0547 7.0547 7.0817 7.0817 7.5239 7.5239 8.0831 8.0831 8.4045 8.4045 12.3542 12.3542 13.1685 13.1685 14.5695 14.5695 15.1181 15.1181 15.7336 15.7336 15.9123 15.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1505 ( 3518 PWs) bands (ev): -14.3620 -14.3620 -14.3141 -14.3141 -14.2951 -14.2951 -14.2867 -14.2867 -12.0028 -12.0028 -11.9368 -11.9368 -11.5653 -11.5653 -11.4252 -11.4252 -11.3515 -11.3515 -11.3231 -11.3231 -11.2810 -11.2810 -11.2054 -11.2054 -9.0647 -9.0647 -7.3927 -7.3927 -0.7212 -0.7212 1.0402 1.0402 3.9841 3.9841 5.0435 5.0435 5.2503 5.2503 5.6410 5.6410 6.1250 6.1250 6.6801 6.6801 6.7753 6.7753 6.9542 6.9542 7.1581 7.1581 7.5653 7.5653 8.0201 8.0201 8.4322 8.4322 12.3419 12.3419 13.1419 13.1419 14.4602 14.4602 15.0151 15.0151 15.6622 15.6622 15.9610 15.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.3011 ( 3526 PWs) bands (ev): -14.3622 -14.3622 -14.3151 -14.3151 -14.2955 -14.2955 -14.2843 -14.2843 -11.9940 -11.9940 -11.9332 -11.9332 -11.5672 -11.5672 -11.4215 -11.4215 -11.3493 -11.3493 -11.3242 -11.3242 -11.2753 -11.2753 -11.2273 -11.2273 -9.0733 -9.0733 -7.3923 -7.3923 -0.6924 -0.6924 0.9951 0.9951 4.0685 4.0685 5.0871 5.0871 5.2789 5.2789 5.7562 5.7562 5.9269 5.9269 6.5911 6.5911 6.9105 6.9105 6.9419 6.9419 7.0930 7.0930 7.5961 7.5961 7.9442 7.9442 8.5133 8.5133 12.2807 12.2807 13.1616 13.1616 14.3029 14.3029 15.0183 15.0183 15.5579 15.5579 15.9856 15.9856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3516 PWs) bands (ev): -14.3519 -14.3519 -14.3242 -14.3242 -14.2946 -14.2946 -14.2925 -14.2925 -11.9717 -11.9717 -11.9459 -11.9459 -11.5429 -11.5429 -11.4822 -11.4822 -11.3425 -11.3425 -11.3280 -11.3280 -11.2571 -11.2571 -11.2014 -11.2014 -8.4734 -8.4734 -7.8706 -7.8706 -0.3905 -0.3905 0.2851 0.2851 4.0581 4.0581 4.5683 4.5683 5.4962 5.4962 5.6584 5.6584 6.3084 6.3084 6.5419 6.5419 6.7810 6.7810 6.8597 6.8597 7.0950 7.0950 7.2832 7.2832 8.2845 8.2845 8.3962 8.3962 12.5190 12.5190 12.9067 12.9067 14.6375 14.6375 15.1163 15.1163 15.8606 15.8606 16.1861 16.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1505 ( 3519 PWs) bands (ev): -14.3523 -14.3523 -14.3248 -14.3248 -14.2940 -14.2940 -14.2913 -14.2913 -11.9708 -11.9708 -11.9364 -11.9364 -11.5531 -11.5531 -11.4691 -11.4691 -11.3405 -11.3405 -11.3299 -11.3299 -11.2516 -11.2516 -11.2218 -11.2218 -8.4781 -8.4781 -7.8718 -7.8718 -0.3907 -0.3907 0.2594 0.2594 4.1608 4.1608 4.6539 4.6539 5.4458 5.4458 5.6578 5.6578 6.2201 6.2201 6.5957 6.5957 6.8138 6.8138 6.9096 6.9096 7.1637 7.1637 7.2724 7.2724 8.1704 8.1704 8.3224 8.3224 12.4607 12.4607 12.8311 12.8311 14.7092 14.7092 14.9249 14.9249 15.9228 15.9228 16.0740 16.0740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.3011 ( 3524 PWs) bands (ev): -14.3526 -14.3526 -14.3255 -14.3255 -14.2934 -14.2934 -14.2900 -14.2900 -11.9707 -11.9707 -11.9254 -11.9254 -11.5660 -11.5660 -11.4520 -11.4520 -11.3421 -11.3421 -11.3183 -11.3183 -11.2683 -11.2683 -11.2317 -11.2317 -8.4829 -8.4829 -7.8731 -7.8731 -0.3908 -0.3908 0.2344 0.2344 4.2651 4.2651 4.7194 4.7194 5.4915 5.4915 5.6330 5.6330 6.1859 6.1859 6.4590 6.4590 6.8576 6.8576 7.0546 7.0546 7.1440 7.1440 7.3398 7.3398 8.0386 8.0386 8.2567 8.2567 12.3778 12.3778 12.7769 12.7769 14.6841 14.6841 14.8938 14.8938 15.8447 15.8447 16.0440 16.0440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3527 PWs) bands (ev): -14.3644 -14.3644 -14.3214 -14.3214 -14.2917 -14.2917 -14.2892 -14.2892 -11.9991 -11.9991 -11.9548 -11.9548 -11.5722 -11.5722 -11.4779 -11.4779 -11.3277 -11.3277 -11.2873 -11.2873 -11.2631 -11.2631 -11.1643 -11.1643 -8.7050 -8.7050 -7.5082 -7.5082 -0.7837 -0.7837 0.6062 0.6062 3.6487 3.6487 4.7943 4.7943 4.9617 4.9617 5.3068 5.3068 6.4619 6.4619 6.6392 6.6392 6.8008 6.8008 7.0552 7.0552 7.2281 7.2281 7.9344 7.9344 8.1420 8.1420 8.2360 8.2360 12.2438 12.2438 13.2281 13.2281 14.8120 14.8120 15.2732 15.2732 15.5704 15.5704 16.1812 16.1812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1505 ( 3527 PWs) bands (ev): -14.3656 -14.3656 -14.3240 -14.3240 -14.2908 -14.2908 -14.2849 -14.2849 -11.9982 -11.9982 -11.9509 -11.9509 -11.5762 -11.5762 -11.4581 -11.4581 -11.3290 -11.3290 -11.2950 -11.2950 -11.2557 -11.2557 -11.1859 -11.1859 -8.7106 -8.7106 -7.5068 -7.5068 -0.7801 -0.7801 0.5628 0.5628 3.7363 3.7363 4.6998 4.6998 5.0558 5.0558 5.5969 5.5969 6.1480 6.1480 6.7178 6.7178 6.9590 6.9590 7.0334 7.0334 7.2073 7.2073 7.8941 7.8941 8.0237 8.0237 8.1768 8.1768 12.1832 12.1832 13.2426 13.2426 14.7763 14.7763 15.0390 15.0390 15.7190 15.7190 16.0368 16.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.3011 ( 3532 PWs) bands (ev): -14.3667 -14.3667 -14.3263 -14.3263 -14.2894 -14.2894 -14.2815 -14.2815 -11.9974 -11.9974 -11.9467 -11.9467 -11.5810 -11.5810 -11.4329 -11.4329 -11.3302 -11.3302 -11.2945 -11.2945 -11.2635 -11.2635 -11.2052 -11.2052 -8.7161 -8.7161 -7.5054 -7.5054 -0.7766 -0.7766 0.5214 0.5214 3.8191 3.8191 4.5755 4.5755 5.4091 5.4091 5.7903 5.7903 5.8781 5.8781 6.7696 6.7696 6.9303 6.9303 6.9830 6.9830 7.1906 7.1906 7.7667 7.7667 8.0162 8.0162 8.1722 8.1722 12.0792 12.0792 13.2933 13.2933 14.5857 14.5857 15.1697 15.1697 15.5981 15.5981 15.9494 15.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3526 PWs) bands (ev): -14.3603 -14.3603 -14.3322 -14.3322 -14.2915 -14.2915 -14.2902 -14.2902 -11.9918 -11.9918 -11.9604 -11.9604 -11.5799 -11.5799 -11.5106 -11.5106 -11.3007 -11.3007 -11.2834 -11.2834 -11.2181 -11.2181 -11.1609 -11.1609 -8.2367 -8.2367 -7.7943 -7.7943 -0.5924 -0.5924 -0.0694 -0.0694 3.7464 3.7464 4.2912 4.2912 5.0953 5.0953 5.3709 5.3709 6.1718 6.1718 6.3277 6.3277 6.9628 6.9628 7.1639 7.1639 7.5687 7.5687 7.8895 7.8895 8.0919 8.0919 8.1847 8.1847 12.5381 12.5381 12.9958 12.9958 14.8608 14.8608 15.3337 15.3337 15.9529 15.9529 16.4068 16.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1505 ( 3533 PWs) bands (ev): -14.3622 -14.3622 -14.3355 -14.3355 -14.2888 -14.2888 -14.2860 -14.2860 -11.9977 -11.9977 -11.9555 -11.9555 -11.5820 -11.5820 -11.4844 -11.4844 -11.3062 -11.3062 -11.2884 -11.2884 -11.2112 -11.2112 -11.1845 -11.1845 -8.2383 -8.2383 -7.7932 -7.7932 -0.6106 -0.6106 -0.1028 -0.1028 3.8035 3.8035 4.2699 4.2699 5.1639 5.1639 5.5569 5.5569 6.2631 6.2631 6.6221 6.6221 6.8446 6.8446 7.0272 7.0272 7.5743 7.5743 7.7960 7.7960 7.8556 7.8556 8.0855 8.0855 12.4531 12.4531 12.9692 12.9692 14.9565 14.9565 15.0796 15.0796 16.0614 16.0614 16.2764 16.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.3011 ( 3532 PWs) bands (ev): -14.3640 -14.3640 -14.3382 -14.3382 -14.2861 -14.2861 -14.2824 -14.2824 -12.0033 -12.0033 -11.9504 -11.9504 -11.5844 -11.5844 -11.4547 -11.4547 -11.3171 -11.3171 -11.2736 -11.2736 -11.2393 -11.2393 -11.1911 -11.1911 -8.2399 -8.2399 -7.7921 -7.7921 -0.6283 -0.6283 -0.1350 -0.1350 3.8440 3.8440 4.2138 4.2138 5.4710 5.4710 5.7452 5.7452 6.2820 6.2820 6.5540 6.5540 6.9563 6.9563 7.0549 7.0549 7.4260 7.4260 7.6149 7.6149 7.6798 7.6798 8.0239 8.0239 12.3513 12.3513 12.9550 12.9550 14.8629 14.8629 15.1114 15.1114 15.9969 15.9969 16.2295 16.2295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3536 PWs) bands (ev): -14.3582 -14.3582 -14.3429 -14.3429 -14.2920 -14.2920 -14.2915 -14.2915 -11.9970 -11.9970 -11.9744 -11.9744 -11.5917 -11.5917 -11.5473 -11.5473 -11.2683 -11.2683 -11.2626 -11.2626 -11.1679 -11.1679 -11.1410 -11.1410 -7.9651 -7.9651 -7.7984 -7.7984 -0.7076 -0.7076 -0.5074 -0.5074 3.9140 3.9140 4.3245 4.3245 4.8506 4.8506 5.3421 5.3421 5.5122 5.5122 5.7605 5.7605 7.1909 7.1909 7.2726 7.2726 7.9293 7.9293 7.9601 7.9601 8.1660 8.1660 8.3551 8.3551 12.6961 12.6961 12.9086 12.9086 15.1706 15.1706 15.4307 15.4307 16.2865 16.2865 16.5379 16.5379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1505 ( 3534 PWs) bands (ev): -14.3616 -14.3616 -14.3471 -14.3471 -14.2874 -14.2874 -14.2860 -14.2860 -12.0049 -12.0049 -11.9771 -11.9771 -11.5804 -11.5804 -11.5224 -11.5224 -11.2778 -11.2778 -11.2666 -11.2666 -11.1684 -11.1684 -11.1585 -11.1585 -7.9636 -7.9636 -7.7958 -7.7958 -0.7364 -0.7364 -0.5407 -0.5407 3.8571 3.8571 4.1155 4.1155 5.1514 5.1514 5.6222 5.6222 5.7787 5.7787 6.1754 6.1754 6.9849 6.9849 7.1290 7.1290 7.5398 7.5398 7.6231 7.6231 8.1653 8.1653 8.3542 8.3542 12.6278 12.6278 12.8847 12.8847 15.2017 15.2017 15.2761 15.2761 16.3428 16.3428 16.4654 16.4654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.3011 ( 3542 PWs) bands (ev): -14.3646 -14.3646 -14.3508 -14.3508 -14.2832 -14.2832 -14.2812 -14.2812 -12.0125 -12.0125 -11.9797 -11.9797 -11.5683 -11.5683 -11.4952 -11.4952 -11.2911 -11.2911 -11.2683 -11.2683 -11.1843 -11.1843 -11.1632 -11.1632 -7.9620 -7.9620 -7.7931 -7.7931 -0.7644 -0.7644 -0.5729 -0.5729 3.7912 3.7912 3.9687 3.9687 5.6191 5.6191 6.0791 6.0791 6.1915 6.1915 6.6135 6.6135 6.6528 6.6528 6.9007 6.9007 6.9367 6.9367 7.1515 7.1515 8.1662 8.1662 8.3536 8.3536 12.5529 12.5529 12.8598 12.8598 15.1094 15.1094 15.2485 15.2485 16.3438 16.3438 16.4750 16.4750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.5292 ev ! total energy = -471.92928205 Ry Harris-Foulkes estimate = -471.92928205 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -141.68789599 Ry hartree contribution = 110.18418330 Ry xc contribution = -98.74530791 Ry ewald contribution = -341.68026145 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file BiOF.save init_run : 1.02s CPU 1.10s WALL ( 1 calls) electrons : 36.51s CPU 37.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.72s CPU 0.76s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 30.61s CPU 31.32s WALL ( 12 calls) sum_band : 5.05s CPU 5.14s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 0.75s CPU 0.78s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 750 calls) cegterg : 29.52s CPU 30.08s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.92s WALL ( 360 calls) addusdens : 0.59s CPU 0.60s WALL ( 12 calls) Called by *egterg: h_psi : 16.44s CPU 16.91s WALL ( 1272 calls) s_psi : 1.20s CPU 1.16s WALL ( 1272 calls) g_psi : 0.04s CPU 0.05s WALL ( 882 calls) cdiaghg : 9.08s CPU 9.18s WALL ( 1242 calls) cegterg:over : 1.14s CPU 1.20s WALL ( 882 calls) cegterg:upda : 0.88s CPU 0.88s WALL ( 882 calls) cegterg:last : 0.37s CPU 0.37s WALL ( 360 calls) cdiaghg:chol : 0.48s CPU 0.54s WALL ( 1242 calls) cdiaghg:inve : 0.38s CPU 0.34s WALL ( 1242 calls) cdiaghg:para : 0.68s CPU 0.59s WALL ( 2484 calls) Called by h_psi: h_psi:vloc : 13.55s CPU 13.88s WALL ( 1272 calls) h_psi:vnl : 2.81s CPU 2.96s WALL ( 1272 calls) add_vuspsi : 1.40s CPU 1.41s WALL ( 1272 calls) General routines calbec : 1.90s CPU 2.02s WALL ( 1632 calls) fft : 0.14s CPU 0.14s WALL ( 387 calls) ffts : 0.03s CPU 0.01s WALL ( 100 calls) fftw : 14.60s CPU 14.84s WALL ( 303664 calls) interpolate : 0.06s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 7.59s CPU 7.76s WALL ( 304151 calls) PWSCF : 40.62s CPU 43.27s WALL This run was terminated on: 14:25:50 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=