Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11:21 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 40 40 11 1186 1161 181 Max 41 41 12 1191 1174 186 Sum 1473 1457 421 42795 42051 6635 bravais-lattice index = 14 lattice parameter (alat) = 7.5457 a.u. unit-cell volume = 434.0413 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 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)= 7.545676 celldm(2)= 1.000000 celldm(3)= 1.010268 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 1.010268 ) 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 0.989836 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1649727), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3299455), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.4949182), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1649727), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3299455), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.4949182), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1649727), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3299455), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.4949182), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1649727), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3299455), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.4949182), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1649727), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3299455), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.4949182), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1649727), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3299455), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.4949182), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1649727), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3299455), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.4949182), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1649727), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3299455), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.4949182), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1649727), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3299455), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.4949182), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1649727), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3299455), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.4949182), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 42795 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 42051 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 312, 48) NL pseudopotentials 0.26 Mb ( 156, 111) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1189) G-vector shells 0.00 Mb ( 554) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 312, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 111, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 39.87102, renormalised to 40.00000 Starting wfc are 34 randomized atomic wfcs + 14 random wfc total cpu time spent up to now is 2.9 secs per-process dynamical memory: 37.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 total cpu time spent up to now is 11.5 secs total energy = -272.27977968 Ry Harris-Foulkes estimate = -275.82821166 Ry estimated scf accuracy < 4.33107317 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 18.8 secs total energy = -269.92927844 Ry Harris-Foulkes estimate = -285.01917355 Ry estimated scf accuracy < 60.74020815 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 25.2 secs total energy = -275.05292426 Ry Harris-Foulkes estimate = -275.47981792 Ry estimated scf accuracy < 1.28224794 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 3.6 total cpu time spent up to now is 29.2 secs total energy = -275.12818518 Ry Harris-Foulkes estimate = -275.17802027 Ry estimated scf accuracy < 0.23955816 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 5.7 total cpu time spent up to now is 34.7 secs total energy = -275.18759326 Ry Harris-Foulkes estimate = -275.19205494 Ry estimated scf accuracy < 0.03373308 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-05, avg # of iterations = 4.3 total cpu time spent up to now is 38.9 secs total energy = -275.18423184 Ry Harris-Foulkes estimate = -275.19032570 Ry estimated scf accuracy < 0.01859313 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-05, avg # of iterations = 5.0 total cpu time spent up to now is 43.5 secs total energy = -275.18629947 Ry Harris-Foulkes estimate = -275.18735577 Ry estimated scf accuracy < 0.00490404 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.1 total cpu time spent up to now is 48.1 secs total energy = -275.18694277 Ry Harris-Foulkes estimate = -275.18735451 Ry estimated scf accuracy < 0.00128257 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 3.8 total cpu time spent up to now is 52.2 secs total energy = -275.18667788 Ry Harris-Foulkes estimate = -275.18743369 Ry estimated scf accuracy < 0.00331879 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 3.0 total cpu time spent up to now is 56.1 secs total energy = -275.18704611 Ry Harris-Foulkes estimate = -275.18743929 Ry estimated scf accuracy < 0.00311075 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 1.0 total cpu time spent up to now is 59.2 secs total energy = -275.18723416 Ry Harris-Foulkes estimate = -275.18723887 Ry estimated scf accuracy < 0.00002482 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-08, avg # of iterations = 5.0 total cpu time spent up to now is 65.0 secs total energy = -275.18725294 Ry Harris-Foulkes estimate = -275.18725719 Ry estimated scf accuracy < 0.00001602 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-08, avg # of iterations = 3.0 total cpu time spent up to now is 68.8 secs total energy = -275.18725402 Ry Harris-Foulkes estimate = -275.18725767 Ry estimated scf accuracy < 0.00003039 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-08, avg # of iterations = 2.3 total cpu time spent up to now is 72.3 secs total energy = -275.18725520 Ry Harris-Foulkes estimate = -275.18725557 Ry estimated scf accuracy < 0.00000252 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-09, avg # of iterations = 4.2 total cpu time spent up to now is 76.5 secs total energy = -275.18725534 Ry Harris-Foulkes estimate = -275.18725553 Ry estimated scf accuracy < 0.00000081 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 4.4 total cpu time spent up to now is 80.7 secs total energy = -275.18725538 Ry Harris-Foulkes estimate = -275.18725545 Ry estimated scf accuracy < 0.00000026 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-10, avg # of iterations = 3.7 total cpu time spent up to now is 84.9 secs total energy = -275.18725542 Ry Harris-Foulkes estimate = -275.18725543 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 4.0 total cpu time spent up to now is 88.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5249 PWs) bands (ev): -45.1368 -45.1368 -21.8781 -21.8781 -21.2982 -21.2982 -21.0868 -21.0868 -14.5263 -14.5263 -7.9129 -7.9129 -6.4770 -6.4770 -4.1897 -4.1897 -2.1105 -2.1105 0.2139 0.2139 1.0804 1.0804 5.6449 5.6449 5.9731 5.9731 8.5461 8.5461 8.6573 8.6573 8.6863 8.6863 8.7017 8.7017 10.9083 10.9083 12.6720 12.6720 12.9303 12.9303 12.9514 12.9514 13.8170 13.8170 13.8328 13.8328 14.0679 14.0679 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1650 ( 5254 PWs) bands (ev): -45.1367 -45.1367 -21.8784 -21.8784 -21.2980 -21.2980 -21.0891 -21.0891 -14.3912 -14.3912 -8.4597 -8.4597 -6.4699 -6.4699 -4.6426 -4.6426 -0.8660 -0.8660 0.5647 0.5647 1.2282 1.2282 5.3264 5.3264 5.5945 5.5945 8.2194 8.2194 8.5091 8.5091 8.6670 8.6670 8.7061 8.7061 11.4935 11.4935 12.6863 12.6863 12.7098 12.7098 12.9750 12.9750 12.9980 12.9980 13.8138 13.8138 13.8297 13.8297 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 0.9999 0.9999 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3299 ( 5218 PWs) bands (ev): -45.1365 -45.1365 -21.8790 -21.8790 -21.2975 -21.2975 -21.0937 -21.0937 -14.0698 -14.0698 -9.4756 -9.4756 -6.4557 -6.4557 -4.9309 -4.9309 0.1117 0.1117 1.5954 1.5954 2.6104 2.6104 4.7015 4.7015 4.8169 4.8169 7.7358 7.7358 8.1836 8.1836 8.6884 8.6884 8.7272 8.7272 9.7181 9.7181 12.7850 12.7850 12.7880 12.7880 12.9899 12.9899 13.0370 13.0370 13.7939 13.7939 13.8093 13.8093 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 0.8602 0.8602 0.8320 0.8320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4949 ( 5246 PWs) bands (ev): -45.1364 -45.1364 -21.8793 -21.8793 -21.2972 -21.2972 -21.0960 -21.0960 -13.8699 -13.8699 -9.9715 -9.9715 -6.4485 -6.4485 -4.9941 -4.9941 0.3298 0.3298 1.8436 1.8436 4.3698 4.3698 4.3836 4.3836 4.9794 4.9794 6.8998 6.8998 7.8230 7.8230 8.0360 8.0360 8.6998 8.6998 8.7385 8.7385 12.8284 12.8284 12.9773 12.9773 13.0376 13.0376 13.7806 13.7806 13.7954 13.7954 13.8103 13.8103 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 0.2025 0.2025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 5245 PWs) bands (ev): -45.1365 -45.1365 -21.8848 -21.8848 -21.3074 -21.3074 -21.0879 -21.0879 -14.4925 -14.4925 -7.8063 -7.8063 -6.5035 -6.5035 -4.3735 -4.3735 -2.0838 -2.0838 0.2618 0.2618 1.1483 1.1483 5.7323 5.7323 6.0929 6.0929 8.1115 8.1115 8.3882 8.3882 8.4756 8.4756 8.5107 8.5107 11.2307 11.2307 12.9315 12.9315 12.9943 12.9943 13.1661 13.1661 13.3520 13.3520 13.8973 13.8973 14.0818 14.0818 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1650 ( 5244 PWs) bands (ev): -45.1364 -45.1364 -21.8850 -21.8850 -21.3071 -21.3071 -21.0902 -21.0902 -14.3604 -14.3604 -8.3414 -8.3414 -6.4991 -6.4991 -4.8118 -4.8118 -0.8562 -0.8562 0.5873 0.5873 1.2578 1.2578 5.4110 5.4110 5.7493 5.7493 8.0938 8.0938 8.1980 8.1980 8.4373 8.4373 8.5253 8.5253 11.6856 11.6856 12.7057 12.7057 12.9437 12.9437 12.9944 12.9944 13.1104 13.1104 13.4098 13.4098 13.9014 13.9014 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 0.9995 0.9995 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3299 ( 5241 PWs) bands (ev): -45.1362 -45.1362 -21.8855 -21.8855 -21.3064 -21.3064 -21.0947 -21.0947 -14.0478 -14.0478 -9.3495 -9.3495 -6.4816 -6.4816 -5.0880 -5.0880 0.0528 0.0528 1.5293 1.5293 2.6239 2.6239 4.7423 4.7423 5.1696 5.1696 7.7635 7.7635 8.1231 8.1231 8.3195 8.3195 8.5564 8.5564 9.7533 9.7533 12.8032 12.8032 12.9017 12.9017 13.0190 13.0190 13.1145 13.1145 13.4008 13.4008 13.8919 13.8919 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 0.6169 0.6169 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.4949 ( 5246 PWs) bands (ev): -45.1361 -45.1361 -21.8857 -21.8857 -21.3061 -21.3061 -21.0969 -21.0969 -13.8550 -13.8550 -9.8406 -9.8406 -6.4711 -6.4711 -5.1453 -5.1453 0.2151 0.2151 1.7109 1.7109 4.3620 4.3620 4.8741 4.8741 5.0175 5.0175 6.9484 6.9484 7.8323 7.8323 8.1470 8.1470 8.2541 8.2541 8.5727 8.5727 12.8529 12.8529 13.0416 13.0416 13.0870 13.0870 13.3284 13.3284 13.8386 13.8386 13.8837 13.8837 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 0.0401 0.0401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 5210 PWs) bands (ev): -45.1359 -45.1359 -21.8988 -21.8988 -21.3252 -21.3252 -21.0897 -21.0897 -14.4235 -14.4235 -7.5179 -7.5179 -6.7074 -6.7074 -4.5816 -4.5816 -2.0365 -2.0365 0.3001 0.3001 1.1975 1.1975 5.7531 5.7531 6.2595 6.2595 7.9131 7.9131 8.0132 8.0132 8.1961 8.1961 8.2333 8.2333 11.5369 11.5369 11.8697 11.8697 13.1038 13.1038 13.2179 13.2179 14.0071 14.0071 14.2588 14.2588 14.2911 14.2911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1650 ( 5251 PWs) bands (ev): -45.1358 -45.1358 -21.8989 -21.8989 -21.3248 -21.3248 -21.0918 -21.0918 -14.2978 -14.2978 -8.0250 -8.0250 -6.7531 -6.7531 -4.9675 -4.9675 -0.8432 -0.8432 0.5911 0.5911 1.2413 1.2413 5.4169 5.4169 6.0940 6.0940 7.7382 7.7382 7.9870 7.9870 8.2554 8.2554 8.3967 8.3967 11.5093 11.5093 12.1445 12.1445 12.7519 12.7519 12.9591 12.9591 13.2189 13.2189 14.1490 14.1490 14.2917 14.2917 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 0.9859 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3299 ( 5255 PWs) bands (ev): -45.1356 -45.1356 -21.8990 -21.8990 -21.3239 -21.3239 -21.0960 -21.0960 -14.0035 -14.0035 -9.0397 -9.0397 -6.7425 -6.7425 -5.1946 -5.1946 -0.1055 -0.1055 1.4012 1.4012 2.6567 2.6567 4.7199 4.7199 5.8603 5.8603 7.6021 7.6021 7.7412 7.7412 8.3026 8.3026 8.6705 8.6705 9.8166 9.8166 11.4256 11.4256 12.6836 12.6836 13.0376 13.0376 13.2256 13.2256 14.0773 14.0773 14.2931 14.2931 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.4949 ( 5266 PWs) bands (ev): -45.1355 -45.1355 -21.8991 -21.8991 -21.3235 -21.3235 -21.0982 -21.0982 -13.8249 -13.8249 -9.5295 -9.5295 -6.7238 -6.7238 -5.2383 -5.2383 -0.0529 -0.0529 1.5534 1.5534 4.3314 4.3314 4.9946 4.9946 5.7763 5.7763 6.9574 6.9574 7.7561 7.7561 7.7683 7.7683 8.3273 8.3273 8.7699 8.7699 11.3834 11.3834 12.5554 12.5554 13.2304 13.2304 13.8121 13.8121 14.0298 14.0298 14.2924 14.2925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5254 PWs) bands (ev): -45.1356 -45.1356 -21.9062 -21.9062 -21.3338 -21.3338 -21.0903 -21.0903 -14.3884 -14.3884 -7.1338 -7.1338 -7.0911 -7.0911 -4.6102 -4.6102 -2.0146 -2.0146 0.3006 0.3006 1.1896 1.1896 5.7369 5.7369 5.9944 5.9944 7.8321 7.8321 8.0784 8.0784 8.1151 8.1151 9.2082 9.2082 9.8307 9.8307 12.2145 12.2145 13.1629 13.1629 13.2624 13.2624 14.0680 14.0680 14.6050 14.6050 14.6545 14.6545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1650 ( 5240 PWs) bands (ev): -45.1355 -45.1355 -21.9062 -21.9062 -21.3333 -21.3333 -21.0924 -21.0924 -14.2660 -14.2660 -7.7462 -7.7462 -7.0585 -7.0585 -4.9589 -4.9589 -0.8408 -0.8408 0.5761 0.5761 1.2155 1.2155 5.4048 5.4048 5.9037 5.9037 7.8801 7.8801 8.0669 8.0669 8.1408 8.1408 9.2216 9.2216 9.8246 9.8246 12.3933 12.3933 12.7840 12.7840 12.9460 12.9460 13.2560 13.2560 14.5622 14.5622 14.5997 14.5997 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 0.8688 0.8688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3299 ( 5246 PWs) bands (ev): -45.1353 -45.1353 -21.9062 -21.9062 -21.3323 -21.3323 -21.0965 -21.0965 -13.9811 -13.9811 -8.8317 -8.8317 -6.9930 -6.9930 -5.1559 -5.1559 -0.2014 -0.2014 1.3508 1.3508 2.6766 2.6766 4.7067 4.7067 5.7939 5.7939 7.5133 7.5133 8.1945 8.1945 8.5597 8.5597 9.2476 9.2476 9.6309 9.6309 9.8618 9.8618 12.5736 12.5736 13.1396 13.1396 13.2504 13.2504 14.4766 14.4766 14.5774 14.5774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.4949 ( 5268 PWs) bands (ev): -45.1352 -45.1352 -21.9062 -21.9062 -21.3319 -21.3319 -21.0985 -21.0985 -13.8097 -13.8097 -9.3331 -9.3331 -6.9593 -6.9593 -5.1932 -5.1932 -0.1975 -0.1975 1.5110 1.5110 4.3154 4.3154 5.0120 5.0120 5.7569 5.7569 6.9333 6.9333 7.7434 7.7434 8.2229 8.2229 8.9867 8.9867 9.2615 9.2615 9.3579 9.3579 12.4086 12.4086 13.2498 13.2498 13.7921 13.7921 14.4386 14.4386 14.5718 14.5718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 5243 PWs) bands (ev): -45.1362 -45.1362 -21.8910 -21.8910 -21.3163 -21.3163 -21.0892 -21.0892 -14.4616 -14.4616 -7.6980 -7.6980 -6.4948 -6.4948 -4.5949 -4.5949 -2.0553 -2.0553 0.3210 0.3210 1.2247 1.2247 5.9147 5.9147 6.1654 6.1654 7.8128 7.8128 8.0711 8.0711 8.2479 8.2479 8.2562 8.2562 11.4381 11.4381 12.7813 12.7813 13.1947 13.1947 13.3050 13.3050 13.4716 13.4716 13.6399 13.6399 14.0917 14.0917 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 0.8901 0.8901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1650 ( 5245 PWs) bands (ev): -45.1361 -45.1361 -21.8912 -21.8912 -21.3160 -21.3160 -21.0914 -21.0914 -14.3321 -14.3321 -8.2241 -8.2241 -6.4806 -6.4806 -5.0296 -5.0296 -0.8433 -0.8433 0.6153 0.6153 1.2971 1.2971 5.6283 5.6283 5.8127 5.8127 7.8251 7.8251 8.0563 8.0563 8.1883 8.1883 8.3215 8.3215 11.7892 11.7892 12.7030 12.7030 12.7877 12.7877 13.1516 13.1516 13.2319 13.2319 13.4797 13.4797 13.6974 13.6974 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 0.9996 0.9996 0.8349 0.8349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3299 ( 5244 PWs) bands (ev): -45.1359 -45.1359 -21.8916 -21.8916 -21.3152 -21.3152 -21.0958 -21.0958 -14.0268 -14.0268 -9.2271 -9.2271 -6.4521 -6.4521 -5.2990 -5.2990 0.0039 0.0039 1.4584 1.4584 2.6380 2.6380 5.1334 5.1334 5.2172 5.2172 7.8560 7.8560 7.9692 7.9692 8.0689 8.0689 8.2728 8.2728 9.7851 9.7851 12.6384 12.6384 12.8289 12.8289 13.1263 13.1263 13.2135 13.2135 13.4351 13.4351 13.7236 13.7236 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 0.1964 0.1964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.4949 ( 5244 PWs) bands (ev): -45.1358 -45.1358 -21.8918 -21.8918 -21.3149 -21.3149 -21.0980 -21.0980 -13.8398 -13.8398 -9.7151 -9.7151 -6.4377 -6.4377 -5.3501 -5.3501 0.1251 0.1251 1.5508 1.5508 4.8380 4.8380 4.9512 4.9512 5.0346 5.0346 7.0365 7.0365 7.8991 7.8991 8.0558 8.0558 8.0907 8.0907 8.2064 8.2064 12.7311 12.7311 12.9475 12.9475 13.1370 13.1370 13.3852 13.3852 13.7135 13.7135 13.8787 13.8787 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 5238 PWs) bands (ev): -45.1356 -45.1356 -21.9042 -21.9042 -21.3337 -21.3337 -21.0911 -21.0911 -14.3989 -14.3989 -7.4077 -7.4077 -6.6250 -6.6250 -4.8811 -4.8811 -2.0041 -2.0041 0.3754 0.3754 1.2958 1.2958 6.0357 6.0357 6.2988 6.2988 7.5063 7.5063 7.8613 7.8613 7.8873 7.8873 7.9967 7.9967 11.4336 11.4336 11.7640 11.7640 12.8685 12.8685 13.4589 13.4589 14.0327 14.0327 14.2457 14.2457 14.2951 14.2951 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 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1650 ( 5239 PWs) bands (ev): -45.1355 -45.1355 -21.9043 -21.9043 -21.3333 -21.3333 -21.0932 -21.0932 -14.2746 -14.2746 -7.9112 -7.9112 -6.6446 -6.6446 -5.2745 -5.2745 -0.8254 -0.8254 0.6282 0.6282 1.2986 1.2986 5.7273 5.7273 6.1492 6.1492 7.4337 7.4337 7.7678 7.7678 7.9940 7.9940 8.2682 8.2682 11.4067 11.4067 11.9835 11.9835 12.7463 12.7463 12.8490 12.8490 13.3435 13.3435 14.1496 14.1496 14.2991 14.2991 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 0.9906 0.9906 0.0528 0.0528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3299 ( 5249 PWs) bands (ev): -45.1353 -45.1353 -21.9045 -21.9045 -21.3324 -21.3324 -21.0974 -21.0974 -13.9843 -13.9843 -8.9270 -8.9270 -6.6215 -6.6215 -5.4913 -5.4913 -0.1342 -0.1342 1.3179 1.3179 2.6719 2.6719 5.1921 5.1921 5.9450 5.9450 7.4405 7.4405 7.7926 7.7926 7.8629 7.8629 8.5392 8.5392 9.8417 9.8417 11.3196 11.3196 12.5712 12.5712 12.8157 12.8157 13.3171 13.3171 14.0674 14.0674 14.3089 14.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3915 0.3915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.4949 ( 5240 PWs) bands (ev): -45.1352 -45.1352 -21.9046 -21.9046 -21.3320 -21.3320 -21.0995 -21.0995 -13.8091 -13.8091 -9.4171 -9.4171 -6.6006 -6.6006 -5.5254 -5.5254 -0.1024 -0.1024 1.3474 1.3474 4.8964 4.8964 5.0351 5.0351 5.8731 5.8731 7.1202 7.1202 7.4697 7.4697 7.8197 7.8197 7.9699 7.9699 8.6382 8.6382 11.2742 11.2742 12.7022 12.7022 12.8114 12.8114 13.8775 13.8775 13.9927 13.9927 14.3111 14.3111 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 0.9996 0.9996 0.4684 0.4684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 5250 PWs) bands (ev): -45.1353 -45.1353 -21.9112 -21.9112 -21.3422 -21.3422 -21.0918 -21.0918 -14.3669 -14.3669 -7.0482 -7.0482 -6.9566 -6.9566 -4.9389 -4.9389 -1.9801 -1.9801 0.3815 0.3815 1.3004 1.3004 5.9521 5.9521 6.0812 6.0812 7.4975 7.4975 7.6898 7.6898 7.8775 7.8775 9.0915 9.0915 9.7541 9.7541 11.8842 11.8842 12.8091 12.8091 13.5110 13.5110 14.0700 14.0700 14.6272 14.6272 14.6649 14.6649 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 0.5105 0.5105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1650 ( 5238 PWs) bands (ev): -45.1352 -45.1352 -21.9112 -21.9112 -21.3417 -21.3417 -21.0939 -21.0939 -14.2453 -14.2453 -7.6398 -7.6398 -6.9238 -6.9238 -5.2864 -5.2864 -0.8206 -0.8206 0.6165 0.6165 1.2818 1.2818 5.7374 5.7374 5.9147 5.9147 7.5145 7.5145 7.8729 7.8729 7.9365 7.9365 9.1019 9.1019 9.7359 9.7359 12.0537 12.0537 12.7530 12.7530 12.7984 12.7984 13.3824 13.3824 14.5700 14.5700 14.6436 14.6436 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 0.9848 0.9848 0.6971 0.6971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3299 ( 5252 PWs) bands (ev): -45.1350 -45.1350 -21.9113 -21.9113 -21.3407 -21.3407 -21.0980 -21.0980 -13.9629 -13.9629 -8.7264 -8.7264 -6.8577 -6.8577 -5.4617 -5.4617 -0.2212 -0.2212 1.2618 1.2618 2.6926 2.6926 5.2026 5.2026 5.8412 5.8412 7.5636 7.5636 7.7640 7.7640 8.4178 8.4178 9.1233 9.1233 9.5305 9.5305 9.8774 9.8774 12.4662 12.4662 12.7577 12.7577 13.3686 13.3686 14.4869 14.4869 14.6315 14.6315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9786 0.9786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.4949 ( 5256 PWs) bands (ev): -45.1349 -45.1349 -21.9113 -21.9113 -21.3403 -21.3403 -21.1000 -21.1000 -13.7936 -13.7936 -9.2296 -9.2296 -6.8236 -6.8236 -5.4867 -5.4867 -0.2328 -0.2328 1.2882 1.2882 4.9100 4.9100 5.0477 5.0477 5.8195 5.8195 7.1352 7.1352 7.5899 7.5899 7.9209 7.9209 8.8437 8.8437 9.1359 9.1359 9.2399 9.2399 12.5470 12.5470 12.7486 12.7486 13.8709 13.8709 14.4510 14.4510 14.6289 14.6289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9890 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 5233 PWs) bands (ev): -45.1350 -45.1350 -21.9157 -21.9157 -21.3504 -21.3504 -21.0933 -21.0933 -14.3487 -14.3487 -7.1196 -7.1196 -6.5187 -6.5187 -5.4046 -5.4046 -1.9449 -1.9449 0.4584 0.4584 1.4094 1.4094 6.1605 6.1605 6.5754 6.5754 7.0955 7.0955 7.5942 7.5942 7.6312 7.6312 7.7235 7.7235 11.0764 11.0764 11.4851 11.4851 11.5593 11.5593 14.0297 14.0297 14.2133 14.2133 14.2897 14.2897 14.7425 14.7425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1650 ( 5243 PWs) bands (ev): -45.1349 -45.1349 -21.9158 -21.9158 -21.3500 -21.3500 -21.0954 -21.0954 -14.2272 -14.2272 -7.6043 -7.6043 -6.4915 -6.4915 -5.8345 -5.8345 -0.7986 -0.7986 0.6657 0.6657 1.3214 1.3214 6.1324 6.1324 6.4616 6.4616 6.8880 6.8880 7.3926 7.3926 7.9346 7.9346 8.1040 8.1040 11.0421 11.0421 11.5236 11.5236 11.6735 11.6735 12.7703 12.7703 14.0412 14.0412 14.2521 14.2521 14.7447 14.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9478 0.9478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3299 ( 5243 PWs) bands (ev): -45.1347 -45.1347 -21.9160 -21.9160 -21.3491 -21.3491 -21.0995 -21.0995 -13.9455 -13.9455 -8.6490 -8.6490 -6.4359 -6.4359 -6.0232 -6.0232 -0.2273 -0.2273 1.1421 1.1421 2.7067 2.7067 6.0662 6.0662 6.3047 6.3047 6.7968 6.7968 7.3663 7.3663 8.1702 8.1702 8.3944 8.3944 9.8859 9.8859 10.9339 10.9339 11.4496 11.4496 12.2487 12.2487 13.8937 13.8937 14.1751 14.1751 14.7474 14.7474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.4949 ( 5234 PWs) bands (ev): -45.1345 -45.1345 -21.9161 -21.9161 -21.3487 -21.3487 -21.1015 -21.1015 -13.7772 -13.7772 -9.1493 -9.1493 -6.4074 -6.4074 -6.0364 -6.0364 -0.2463 -0.2463 1.0512 1.0512 4.9876 4.9876 6.0406 6.0406 6.2538 6.2538 6.8032 6.8032 7.3126 7.3126 7.3886 7.3886 8.3311 8.3311 8.4870 8.4870 10.8692 10.8692 11.4111 11.4111 12.6907 12.6907 13.9523 13.9523 14.1368 14.1368 14.7383 14.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 5252 PWs) bands (ev): -45.1347 -45.1347 -21.9219 -21.9219 -21.3585 -21.3585 -21.0941 -21.0941 -14.3232 -14.3232 -6.7984 -6.7984 -6.6742 -6.6742 -5.6016 -5.6016 -1.9169 -1.9169 0.4775 0.4775 1.4344 1.4344 5.8234 5.8234 6.5770 6.5770 7.1532 7.1532 7.4372 7.4372 7.5021 7.5021 8.9111 8.9111 9.5980 9.5980 11.2968 11.2968 11.3246 11.3246 14.0899 14.0899 14.2327 14.2327 14.6280 14.6280 15.0170 15.0170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1650 ( 5246 PWs) bands (ev): -45.1346 -45.1346 -21.9219 -21.9219 -21.3581 -21.3581 -21.0962 -21.0962 -14.2032 -14.2032 -7.3308 -7.3308 -6.6408 -6.6408 -5.9797 -5.9797 -0.7897 -0.7897 0.6681 0.6681 1.3106 1.3106 5.8378 5.8378 6.5758 6.5758 6.8416 6.8416 7.6421 7.6421 7.8693 7.8693 8.9187 8.9187 9.5556 9.5556 11.2572 11.2572 11.5168 11.5168 12.7832 12.7832 14.1593 14.1593 14.5833 14.5833 15.0155 15.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8756 0.8756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3299 ( 5246 PWs) bands (ev): -45.1343 -45.1343 -21.9221 -21.9221 -21.3572 -21.3572 -21.1003 -21.1003 -13.9259 -13.9259 -8.4620 -8.4620 -6.5733 -6.5733 -6.0815 -6.0815 -0.2923 -0.2923 1.0675 1.0675 2.7278 2.7278 5.8747 5.8747 6.5886 6.5886 6.6302 6.6302 8.0685 8.0685 8.2201 8.2201 8.9174 8.9174 9.3107 9.3107 9.9153 9.9153 11.1675 11.1675 12.0778 12.0778 14.0215 14.0215 14.5106 14.5106 15.0130 15.0130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.4949 ( 5240 PWs) bands (ev): -45.1342 -45.1342 -21.9221 -21.9221 -21.3568 -21.3568 -21.1023 -21.1023 -13.7610 -13.7610 -8.9805 -8.9805 -6.5385 -6.5385 -6.0755 -6.0755 -0.3411 -0.3411 0.9519 0.9519 4.9979 4.9979 5.8958 5.8958 6.5865 6.5865 6.5992 6.5992 7.3817 7.3817 8.2912 8.2912 8.6223 8.6223 8.9112 8.9112 8.9647 8.9647 11.1194 11.1194 12.5550 12.5550 13.9787 13.9787 14.4767 14.4767 14.4972 14.4972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 5232 PWs) bands (ev): -45.1343 -45.1343 -21.9276 -21.9276 -21.3664 -21.3664 -21.0950 -21.0950 -14.3008 -14.3008 -6.5284 -6.5284 -6.5223 -6.5223 -6.0551 -6.0551 -1.8867 -1.8867 0.5042 0.5042 1.4676 1.4676 5.5907 5.5907 6.3314 6.3314 7.3221 7.3221 7.3245 7.3245 8.2071 8.2071 9.3549 9.3549 9.4955 9.4955 9.5659 9.5659 11.0678 11.0678 14.1035 14.1035 14.6116 14.6116 14.6306 14.6306 15.2402 15.2402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1650 ( 5240 PWs) bands (ev): -45.1342 -45.1342 -21.9276 -21.9276 -21.3660 -21.3660 -21.0971 -21.0971 -14.1816 -14.1816 -6.9911 -6.9911 -6.4920 -6.4920 -6.4894 -6.4894 -0.7788 -0.7788 0.6800 0.6800 1.2987 1.2987 5.6340 5.6340 6.3346 6.3346 7.4944 7.4944 7.5382 7.5382 8.2171 8.2171 9.3687 9.3687 9.4306 9.4306 9.5136 9.5136 11.2758 11.2758 12.7955 12.7955 14.5788 14.5788 14.5966 14.5966 15.2422 15.2422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7392 0.7392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3299 ( 5232 PWs) bands (ev): -45.1340 -45.1340 -21.9278 -21.9278 -21.3652 -21.3652 -21.1011 -21.1011 -13.9071 -13.9071 -8.2805 -8.2805 -6.4297 -6.4297 -6.4165 -6.4165 -0.3453 -0.3453 0.9818 0.9818 2.7490 2.7490 5.7211 5.7211 6.3410 6.3410 7.9346 7.9346 8.0618 8.0618 8.2375 8.2375 9.1425 9.1425 9.2526 9.2526 9.3968 9.3968 9.9382 9.9382 11.8668 11.8668 14.5140 14.5140 14.5303 14.5303 14.9678 14.9678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.4949 ( 5280 PWs) bands (ev): -45.1339 -45.1339 -21.9279 -21.9279 -21.3649 -21.3649 -21.1032 -21.1032 -13.7446 -13.7446 -8.8222 -8.8222 -6.3976 -6.3976 -6.3782 -6.3782 -0.4170 -0.4170 0.8318 0.8318 5.0058 5.0058 5.7649 5.7649 6.3442 6.3442 7.4706 7.4706 8.2452 8.2452 8.4011 8.4011 8.5923 8.5923 8.7997 8.7997 8.8256 8.8256 9.4108 9.4108 12.4240 12.4240 14.0240 14.0240 14.4849 14.4849 14.4989 14.4989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.8097 ev ! total energy = -275.18725542 Ry Harris-Foulkes estimate = -275.18725543 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -85.90891740 Ry hartree contribution = 67.20563121 Ry xc contribution = -57.47286731 Ry ewald contribution = -199.01058603 Ry smearing contrib. (-TS) = -0.00051589 Ry convergence has been achieved in 18 iterations Writing output data file BaTiO3.save init_run : 1.30s CPU 1.39s WALL ( 1 calls) electrons : 84.61s CPU 86.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.08s CPU 1.13s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 73.83s CPU 75.06s WALL ( 18 calls) sum_band : 9.96s CPU 10.09s WALL ( 18 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 19 calls) v_h : 0.00s CPU 0.01s WALL ( 19 calls) v_xc : 0.05s CPU 0.05s WALL ( 19 calls) newd : 0.70s CPU 0.71s WALL ( 19 calls) mix_rho : 0.05s CPU 0.06s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.20s WALL ( 1480 calls) cegterg : 71.02s CPU 71.92s WALL ( 720 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.00s WALL ( 720 calls) addusdens : 0.34s CPU 0.35s WALL ( 18 calls) Called by *egterg: h_psi : 44.82s CPU 45.51s WALL ( 3907 calls) s_psi : 1.62s CPU 1.51s WALL ( 3907 calls) g_psi : 0.10s CPU 0.11s WALL ( 3147 calls) cdiaghg : 18.56s CPU 18.83s WALL ( 3867 calls) cegterg:over : 1.84s CPU 2.05s WALL ( 3147 calls) cegterg:upda : 2.22s CPU 2.03s WALL ( 3147 calls) cegterg:last : 0.79s CPU 0.78s WALL ( 797 calls) cdiaghg:chol : 0.93s CPU 1.10s WALL ( 3867 calls) cdiaghg:inve : 0.76s CPU 0.66s WALL ( 3867 calls) cdiaghg:para : 1.06s CPU 1.06s WALL ( 7734 calls) Called by h_psi: h_psi:vloc : 40.26s CPU 40.96s WALL ( 3907 calls) h_psi:vnl : 4.44s CPU 4.43s WALL ( 3907 calls) add_vuspsi : 2.28s CPU 2.15s WALL ( 3907 calls) General routines calbec : 2.78s CPU 2.93s WALL ( 4627 calls) fft : 0.13s CPU 0.13s WALL ( 573 calls) ffts : 0.02s CPU 0.03s WALL ( 148 calls) fftw : 45.27s CPU 46.11s WALL ( 442688 calls) interpolate : 0.06s CPU 0.06s WALL ( 148 calls) Parallel routines fft_scatter : 15.79s CPU 16.16s WALL ( 443409 calls) PWSCF : 1m29.05s CPU 1m31.97s WALL This run was terminated on: 14:12:53 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=