Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:18:25 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 20 5 1793 1521 223 Max 24 21 6 1802 1551 238 Sum 1685 1505 429 129407 110669 16767 bravais-lattice index = 14 lattice parameter (alat) = 6.7942 a.u. unit-cell volume = 784.1345 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 103.0000 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)= 6.794229 celldm(2)= 1.000000 celldm(3)= 2.500173 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 2.500173 ) 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 0.399972 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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) Li 3.00 6.94100 Li( 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 = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1333241), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.1333241), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1333241), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.1333241), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1333241), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.1333241), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.1333241), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.1333241), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.1333241), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.1333241), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.1333241), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.1333241), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.1333241), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.1333241), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.1333241), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 129407 G-vectors FFT dimensions: ( 48, 48, 120) Smooth grid: 110669 G-vectors FFT dimensions: ( 45, 45, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 438, 72) NL pseudopotentials 0.51 Mb ( 219, 152) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1798) G-vector shells 0.01 Mb ( 911) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 438, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.33 Mb ( 152, 2, 72) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 59.98906, renormalised to 60.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 31.6 secs total energy = -466.80073124 Ry Harris-Foulkes estimate = -470.09354100 Ry estimated scf accuracy < 4.05510708 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-03, avg # of iterations = 4.5 total cpu time spent up to now is 81.3 secs total energy = -459.58395724 Ry Harris-Foulkes estimate = -475.16251410 Ry estimated scf accuracy < 71.92159614 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-03, avg # of iterations = 4.4 total cpu time spent up to now is 118.7 secs total energy = -468.03369039 Ry Harris-Foulkes estimate = -471.01490664 Ry estimated scf accuracy < 13.81210421 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-03, avg # of iterations = 5.0 total cpu time spent up to now is 144.8 secs total energy = -469.19386329 Ry Harris-Foulkes estimate = -469.28742247 Ry estimated scf accuracy < 1.01752840 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 3.6 total cpu time spent up to now is 169.7 secs total energy = -469.16492509 Ry Harris-Foulkes estimate = -469.27687197 Ry estimated scf accuracy < 0.65811285 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.5 total cpu time spent up to now is 191.2 secs total energy = -469.12524257 Ry Harris-Foulkes estimate = -469.18764317 Ry estimated scf accuracy < 0.30752611 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-04, avg # of iterations = 3.2 total cpu time spent up to now is 213.5 secs total energy = -469.14276473 Ry Harris-Foulkes estimate = -469.14475183 Ry estimated scf accuracy < 0.04616122 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-05, avg # of iterations = 2.8 total cpu time spent up to now is 235.4 secs total energy = -469.13562198 Ry Harris-Foulkes estimate = -469.14807516 Ry estimated scf accuracy < 0.04408954 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-05, avg # of iterations = 1.7 total cpu time spent up to now is 254.2 secs total energy = -469.14028755 Ry Harris-Foulkes estimate = -469.14089755 Ry estimated scf accuracy < 0.00186923 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 4.3 total cpu time spent up to now is 286.1 secs total energy = -469.14092974 Ry Harris-Foulkes estimate = -469.14100142 Ry estimated scf accuracy < 0.00015998 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 310.9 secs total energy = -469.14096762 Ry Harris-Foulkes estimate = -469.14099308 Ry estimated scf accuracy < 0.00010363 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 1.0 total cpu time spent up to now is 329.8 secs total energy = -469.14096949 Ry Harris-Foulkes estimate = -469.14097483 Ry estimated scf accuracy < 0.00001335 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 353.9 secs total energy = -469.14097307 Ry Harris-Foulkes estimate = -469.14097487 Ry estimated scf accuracy < 0.00000545 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 370.9 secs total energy = -469.14097374 Ry Harris-Foulkes estimate = -469.14097389 Ry estimated scf accuracy < 0.00000043 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-10, avg # of iterations = 3.2 total cpu time spent up to now is 398.0 secs total energy = -469.14097393 Ry Harris-Foulkes estimate = -469.14097401 Ry estimated scf accuracy < 0.00000050 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-10, avg # of iterations = 1.0 total cpu time spent up to now is 415.9 secs total energy = -469.14097391 Ry Harris-Foulkes estimate = -469.14097394 Ry estimated scf accuracy < 0.00000018 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 436.1 secs total energy = -469.14097392 Ry Harris-Foulkes estimate = -469.14097393 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-11, avg # of iterations = 2.0 total cpu time spent up to now is 455.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13819 PWs) bands (ev): -35.3223 -35.3223 -35.2164 -35.2164 -16.9855 -16.9855 -16.9839 -16.9839 -16.9166 -16.9166 -16.9136 -16.9136 -14.0401 -14.0401 -14.0395 -14.0395 -14.0096 -14.0096 -14.0045 -14.0045 -13.9085 -13.9085 -13.8949 -13.8949 -10.2744 -10.2744 -10.0330 -10.0330 -9.0247 -9.0247 -8.6156 -8.6156 -1.9875 -1.9875 -1.6477 -1.6477 2.8891 2.8891 3.7814 3.7814 3.8474 3.8474 4.0340 4.0340 4.3211 4.3211 4.5921 4.5921 5.0049 5.0049 5.0364 5.0364 5.8303 5.8303 6.0285 6.0285 6.4484 6.4484 6.4803 6.4803 10.2781 10.2781 11.1423 11.1423 12.2249 12.2249 13.2727 13.2727 13.8048 13.8048 14.3156 14.3156 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 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 0.1333 ( 13807 PWs) bands (ev): -35.3223 -35.3223 -35.2164 -35.2164 -16.9854 -16.9854 -16.9839 -16.9839 -16.9164 -16.9164 -16.9137 -16.9137 -14.0401 -14.0401 -14.0395 -14.0395 -14.0110 -14.0110 -14.0029 -14.0029 -13.9084 -13.9084 -13.8950 -13.8950 -10.2338 -10.2338 -10.0924 -10.0924 -8.9777 -8.9777 -8.6433 -8.6433 -1.9522 -1.9522 -1.6842 -1.6842 2.7967 2.7967 3.7623 3.7623 3.8499 3.8499 4.0906 4.0906 4.2447 4.2447 4.7416 4.7416 5.0271 5.0271 5.0557 5.0557 5.6191 5.6191 6.3219 6.3219 6.4499 6.4499 6.4814 6.4814 10.2871 10.2871 10.8159 10.8159 12.2696 12.2696 12.9417 12.9417 13.8270 13.8270 14.2805 14.3520 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 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 0.1250-0.0000 ( 13820 PWs) bands (ev): -35.3180 -35.3180 -35.2201 -35.2201 -16.9838 -16.9838 -16.9824 -16.9824 -16.9147 -16.9147 -16.9118 -16.9118 -14.0365 -14.0365 -14.0357 -14.0357 -14.0025 -14.0025 -13.9972 -13.9972 -13.9120 -13.9120 -13.8995 -13.8995 -10.2061 -10.2061 -9.9782 -9.9782 -9.0303 -9.0303 -8.6565 -8.6565 -2.1462 -2.1462 -1.8464 -1.8464 3.0082 3.0082 3.7535 3.7535 4.0128 4.0128 4.1378 4.1378 4.4591 4.4591 4.7595 4.7595 5.0815 5.0815 5.2069 5.2069 5.6459 5.6459 5.9738 5.9738 6.4075 6.4075 6.5392 6.5392 10.1346 10.1346 10.7267 10.7267 11.6347 11.6347 12.6955 12.6955 13.2210 13.2210 13.7350 13.7350 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 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 0.1250 0.1333 ( 13826 PWs) bands (ev): -35.3180 -35.3180 -35.2201 -35.2201 -16.9838 -16.9838 -16.9824 -16.9824 -16.9145 -16.9145 -16.9119 -16.9119 -14.0365 -14.0365 -14.0357 -14.0357 -14.0038 -14.0038 -13.9958 -13.9958 -13.9119 -13.9119 -13.8995 -13.8995 -10.1674 -10.1674 -10.0343 -10.0343 -8.9875 -8.9875 -8.6813 -8.6813 -2.1127 -2.1127 -1.8798 -1.8798 2.8791 2.8791 3.8429 3.8429 3.9990 3.9990 4.1925 4.1925 4.3708 4.3708 4.8727 4.8727 5.0997 5.0997 5.1867 5.1867 5.4978 5.4978 6.2657 6.2657 6.4090 6.4090 6.5016 6.5016 10.1303 10.1303 10.5311 10.5311 11.6918 11.6918 12.4132 12.4132 13.1538 13.1538 13.6504 13.6504 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 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 0.2500-0.0000 ( 13806 PWs) bands (ev): -35.3056 -35.3056 -35.2307 -35.2307 -16.9804 -16.9804 -16.9792 -16.9792 -16.9098 -16.9098 -16.9073 -16.9073 -14.0308 -14.0308 -14.0298 -14.0298 -13.9824 -13.9824 -13.9773 -13.9773 -13.9194 -13.9194 -13.9099 -13.9099 -10.0165 -10.0165 -9.8308 -9.8308 -9.0522 -9.0522 -8.7758 -8.7758 -2.5127 -2.5127 -2.3048 -2.3048 3.3316 3.3316 3.7403 3.7403 4.3829 4.3829 4.5031 4.5031 4.8270 4.8270 5.1951 5.1951 5.2447 5.2447 5.3131 5.3131 5.5466 5.5466 5.8097 5.8097 6.2406 6.2406 6.6739 6.6739 9.2407 9.2407 9.8735 9.8735 10.8100 10.8100 11.8236 11.8236 12.4514 12.4514 13.0464 13.0464 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 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 0.2500 0.1333 ( 13813 PWs) bands (ev): -35.3056 -35.3056 -35.2307 -35.2307 -16.9804 -16.9804 -16.9792 -16.9792 -16.9097 -16.9097 -16.9074 -16.9074 -14.0309 -14.0309 -14.0297 -14.0297 -13.9833 -13.9833 -13.9764 -13.9764 -13.9193 -13.9193 -13.9099 -13.9099 -9.9846 -9.9846 -9.8759 -9.8759 -9.0223 -9.0223 -8.7923 -8.7923 -2.4848 -2.4848 -2.3300 -2.3300 3.1033 3.1033 4.0525 4.0525 4.3726 4.3726 4.4954 4.4954 4.7019 4.7019 5.0026 5.0026 5.2566 5.2566 5.4340 5.4340 5.5574 5.5574 6.1256 6.1256 6.2447 6.2447 6.5454 6.5454 9.2484 9.2484 9.8413 9.8413 10.8488 10.8488 11.6111 11.6111 12.4590 12.4590 12.8746 12.8746 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 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 0.3750-0.0000 ( 13822 PWs) bands (ev): -35.2876 -35.2876 -35.2470 -35.2470 -16.9775 -16.9775 -16.9768 -16.9768 -16.9044 -16.9044 -16.9029 -16.9029 -14.0278 -14.0278 -14.0272 -14.0272 -13.9596 -13.9596 -13.9563 -13.9563 -13.9246 -13.9246 -13.9197 -13.9197 -9.7609 -9.7609 -9.6506 -9.6506 -9.0964 -9.0964 -8.9550 -8.9550 -2.8544 -2.8544 -2.7510 -2.7510 3.6967 3.6967 3.9085 3.9085 4.7689 4.7689 4.8586 4.8586 4.9860 4.9860 5.2274 5.2274 5.4421 5.4421 5.4536 5.4536 5.8931 5.8931 5.9708 5.9708 6.1203 6.1203 6.8094 6.8094 8.0247 8.0247 8.6331 8.6331 10.5700 10.5700 11.0568 11.0568 11.8758 11.8758 12.3245 12.3245 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 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 0.3750 0.1333 ( 13827 PWs) bands (ev): -35.2876 -35.2876 -35.2470 -35.2470 -16.9775 -16.9775 -16.9768 -16.9768 -16.9043 -16.9043 -16.9030 -16.9030 -14.0279 -14.0279 -14.0271 -14.0271 -13.9601 -13.9601 -13.9559 -13.9559 -13.9245 -13.9245 -13.9196 -13.9196 -9.7429 -9.7429 -9.6741 -9.6741 -9.0866 -9.0866 -8.9595 -8.9595 -2.8368 -2.8368 -2.7637 -2.7637 3.4290 3.4290 4.1803 4.1803 4.7262 4.7262 4.9178 4.9178 4.9335 4.9335 5.1312 5.1312 5.4441 5.4441 5.6086 5.6086 5.8739 5.8739 5.9786 5.9786 6.2466 6.2466 6.6552 6.6552 8.1164 8.1164 8.6608 8.6608 10.5625 10.5625 10.9376 10.9376 11.8911 11.8911 12.2066 12.2066 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 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 = 0.0000-0.5000 0.0000 ( 13822 PWs) bands (ev): -35.2670 -35.2670 -35.2670 -35.2670 -16.9762 -16.9762 -16.9762 -16.9762 -16.9016 -16.9016 -16.9016 -16.9016 -14.0270 -14.0270 -14.0270 -14.0270 -13.9487 -13.9487 -13.9487 -13.9487 -13.9246 -13.9246 -13.9246 -13.9246 -9.5805 -9.5805 -9.5805 -9.5805 -9.1042 -9.1042 -9.1042 -9.1042 -2.9623 -2.9623 -2.9623 -2.9623 3.9567 3.9567 3.9567 3.9567 4.8279 4.8279 4.8279 4.8279 5.1832 5.1832 5.1832 5.1832 5.6366 5.6366 5.6366 5.6366 5.8811 5.8811 5.8811 5.8811 6.8255 6.8255 6.8255 6.8255 7.5828 7.5828 7.5828 7.5828 10.6146 10.6146 10.6146 10.6146 11.8399 11.8399 11.8399 11.8399 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 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 = 0.0000-0.5000 0.1333 ( 13804 PWs) bands (ev): -35.2670 -35.2670 -35.2670 -35.2670 -16.9762 -16.9762 -16.9762 -16.9762 -16.9016 -16.9016 -16.9016 -16.9016 -14.0270 -14.0270 -14.0270 -14.0270 -13.9488 -13.9488 -13.9488 -13.9488 -13.9245 -13.9245 -13.9245 -13.9245 -9.5806 -9.5806 -9.5806 -9.5806 -9.1043 -9.1043 -9.1043 -9.1043 -2.9594 -2.9594 -2.9594 -2.9594 3.8318 3.8318 3.8318 3.8318 5.0816 5.0816 5.0816 5.0816 5.1862 5.1862 5.1862 5.1862 5.6263 5.6263 5.6263 5.6263 5.7193 5.7193 5.7193 5.7193 6.8172 6.8172 6.8172 6.8172 7.6931 7.6931 7.6931 7.6931 10.5557 10.5557 10.5557 10.5557 11.8035 11.8035 11.8035 11.8035 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 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 = 0.1250 0.1250-0.0000 ( 13847 PWs) bands (ev): -35.3139 -35.3139 -35.2234 -35.2234 -16.9826 -16.9826 -16.9812 -16.9812 -16.9130 -16.9130 -16.9102 -16.9102 -14.0343 -14.0343 -14.0326 -14.0326 -13.9957 -13.9957 -13.9916 -13.9916 -13.9160 -13.9160 -13.9044 -13.9044 -10.1364 -10.1364 -9.9213 -9.9213 -9.0342 -9.0342 -8.6925 -8.6925 -2.2444 -2.2444 -1.9698 -1.9698 3.0685 3.0685 3.6521 3.6521 3.7246 3.7246 4.0929 4.0929 4.9154 4.9154 5.0239 5.0239 5.1893 5.1893 5.4071 5.4071 5.5308 5.5308 5.9316 5.9316 6.4163 6.4163 6.5091 6.5091 9.9322 9.9322 10.3857 10.3857 11.3794 11.3794 12.0966 12.0966 12.8251 12.8251 13.1976 13.1976 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 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 = 0.1250 0.1250 0.1333 ( 13822 PWs) bands (ev): -35.3139 -35.3139 -35.2234 -35.2234 -16.9825 -16.9825 -16.9812 -16.9812 -16.9129 -16.9129 -16.9103 -16.9103 -14.0343 -14.0343 -14.0326 -14.0326 -13.9969 -13.9969 -13.9903 -13.9903 -13.9159 -13.9159 -13.9045 -13.9045 -10.0994 -10.0994 -9.9746 -9.9746 -8.9948 -8.9948 -8.7150 -8.7150 -2.2131 -2.2131 -1.9998 -1.9998 2.9325 2.9325 3.6223 3.6223 3.7228 3.7228 4.3672 4.3672 4.7739 4.7739 5.0406 5.0406 5.1795 5.1795 5.3985 5.3985 5.4498 5.4498 6.2167 6.2167 6.4152 6.4152 6.4589 6.4589 9.9154 9.9154 10.2725 10.2725 11.4441 11.4441 11.9772 11.9772 12.6446 12.6446 13.0710 13.0710 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 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 = 0.1250 0.2500-0.0000 ( 13841 PWs) bands (ev): -35.3024 -35.3024 -35.2332 -35.2332 -16.9800 -16.9800 -16.9788 -16.9788 -16.9087 -16.9087 -16.9063 -16.9063 -14.0312 -14.0312 -14.0285 -14.0285 -13.9781 -13.9781 -13.9751 -13.9751 -13.9240 -13.9240 -13.9154 -13.9154 -9.9449 -9.9449 -9.7694 -9.7694 -9.0513 -9.0513 -8.7985 -8.7985 -2.4930 -2.4930 -2.2895 -2.2895 3.1942 3.1942 3.6260 3.6260 3.7601 3.7601 4.1706 4.1706 5.1058 5.1058 5.1228 5.1228 5.5057 5.5057 5.6373 5.6373 5.7514 5.7514 5.9556 5.9556 6.2467 6.2467 6.6047 6.6047 9.0651 9.0651 9.5132 9.5132 10.8550 10.8550 11.6384 11.6384 12.1171 12.1171 12.8200 12.8200 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 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 = 0.1250 0.2500 0.1333 ( 13827 PWs) bands (ev): -35.3024 -35.3024 -35.2332 -35.2332 -16.9800 -16.9800 -16.9788 -16.9788 -16.9086 -16.9086 -16.9064 -16.9064 -14.0313 -14.0313 -14.0285 -14.0285 -13.9788 -13.9788 -13.9743 -13.9743 -13.9240 -13.9240 -13.9155 -13.9155 -9.9139 -9.9139 -9.8131 -9.8131 -9.0229 -9.0229 -8.8140 -8.8140 -2.4678 -2.4678 -2.3112 -2.3112 3.0914 3.0914 3.5745 3.5745 3.6743 3.6743 4.5137 4.5137 5.0402 5.0402 5.1311 5.1311 5.3237 5.3237 5.6619 5.6619 5.8325 5.8325 6.0975 6.0975 6.2944 6.2944 6.5150 6.5150 9.0778 9.0778 9.5020 9.5020 10.8879 10.8879 11.5088 11.5088 12.0760 12.0760 12.6539 12.6539 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 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 = 0.1250 0.3750-0.0000 ( 13834 PWs) bands (ev): -35.2857 -35.2857 -35.2482 -35.2482 -16.9779 -16.9779 -16.9771 -16.9771 -16.9039 -16.9039 -16.9025 -16.9025 -14.0306 -14.0306 -14.0286 -14.0286 -13.9590 -13.9590 -13.9571 -13.9571 -13.9291 -13.9291 -13.9248 -13.9248 -9.6899 -9.6899 -9.5853 -9.5853 -9.0904 -9.0904 -8.9613 -8.9613 -2.7470 -2.7470 -2.6416 -2.6416 3.4259 3.4259 3.8276 3.8276 4.1172 4.1172 4.4460 4.4460 4.8032 4.8032 5.2215 5.2215 5.4109 5.4109 5.8009 5.8009 5.8096 5.8096 5.9063 5.9063 6.3664 6.3664 6.7017 6.7017 8.3095 8.3095 8.6035 8.6035 10.7030 10.7030 11.1563 11.1563 11.8154 11.8154 12.3421 12.3421 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 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 = 0.1250 0.3750 0.1333 ( 13836 PWs) bands (ev): -35.2857 -35.2857 -35.2482 -35.2482 -16.9779 -16.9779 -16.9771 -16.9771 -16.9039 -16.9039 -16.9025 -16.9025 -14.0306 -14.0306 -14.0286 -14.0286 -13.9593 -13.9593 -13.9568 -13.9568 -13.9290 -13.9290 -13.9247 -13.9247 -9.6718 -9.6718 -9.6090 -9.6090 -9.0801 -9.0801 -8.9662 -8.9662 -2.7314 -2.7314 -2.6520 -2.6520 3.3768 3.3768 3.8276 3.8276 3.9510 3.9510 4.4054 4.4054 5.1041 5.1041 5.3066 5.3066 5.4717 5.4717 5.6311 5.6311 5.7538 5.7538 6.0500 6.0500 6.3718 6.3718 6.5962 6.5962 8.3664 8.3664 8.6467 8.6467 10.6856 10.6856 11.0468 11.0468 11.8201 11.8201 12.2393 12.2393 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 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 = 0.1250-0.5000 0.0000 ( 13822 PWs) bands (ev): -35.2666 -35.2666 -35.2666 -35.2666 -16.9772 -16.9772 -16.9767 -16.9767 -16.9016 -16.9016 -16.9012 -16.9012 -14.0310 -14.0310 -14.0296 -14.0296 -13.9509 -13.9509 -13.9499 -13.9499 -13.9299 -13.9299 -13.9278 -13.9278 -9.5111 -9.5111 -9.5103 -9.5103 -9.1023 -9.1023 -9.0994 -9.0994 -2.8273 -2.8273 -2.8215 -2.8215 3.7026 3.7026 3.8010 3.8010 4.5200 4.5200 4.5255 4.5255 4.9258 4.9258 4.9611 4.9611 5.4675 5.4675 5.5100 5.5100 5.7681 5.7681 5.7817 5.7817 6.5184 6.5184 6.6825 6.6825 8.1801 8.1801 8.2910 8.2910 10.7084 10.7084 10.8633 10.8633 11.8268 11.8268 12.0080 12.0080 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 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 = 0.1250-0.5000 0.1333 ( 13846 PWs) bands (ev): -35.2666 -35.2666 -35.2666 -35.2666 -16.9772 -16.9772 -16.9767 -16.9767 -16.9016 -16.9016 -16.9012 -16.9012 -14.0310 -14.0310 -14.0296 -14.0296 -13.9510 -13.9510 -13.9500 -13.9500 -13.9299 -13.9299 -13.9277 -13.9277 -9.5113 -9.5113 -9.5104 -9.5104 -9.1024 -9.1024 -9.0994 -9.0994 -2.8244 -2.8244 -2.8186 -2.8186 3.7013 3.7013 3.7973 3.7973 4.3055 4.3055 4.3108 4.3108 5.1877 5.1877 5.2193 5.2193 5.4558 5.4558 5.4780 5.4780 5.8454 5.8454 5.8612 5.8612 6.3924 6.3924 6.5973 6.5973 8.2501 8.2501 8.3539 8.3539 10.6363 10.6363 10.8075 10.8075 11.7911 11.7911 11.9758 11.9758 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 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 = 0.2500 0.2500-0.0000 ( 13854 PWs) bands (ev): -35.2934 -35.2934 -35.2404 -35.2404 -16.9795 -16.9795 -16.9784 -16.9784 -16.9057 -16.9057 -16.9037 -16.9037 -14.0352 -14.0352 -14.0313 -14.0313 -13.9680 -13.9680 -13.9661 -13.9661 -13.9312 -13.9312 -13.9255 -13.9255 -9.7537 -9.7537 -9.6098 -9.6098 -9.0546 -9.0546 -8.8679 -8.8679 -2.4624 -2.4624 -2.2845 -2.2845 2.7199 2.7199 3.1095 3.1095 3.8505 3.8505 4.2026 4.2026 4.8477 4.8477 5.0492 5.0492 5.4856 5.4856 5.7143 5.7143 5.8458 5.8458 6.2636 6.2636 6.3080 6.3080 6.3529 6.3529 8.9621 8.9621 9.0571 9.0571 10.9779 10.9779 11.3814 11.3814 11.8617 11.8617 12.6400 12.6400 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 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 = 0.2500 0.2500 0.1333 ( 13845 PWs) bands (ev): -35.2934 -35.2934 -35.2404 -35.2404 -16.9795 -16.9795 -16.9784 -16.9784 -16.9056 -16.9056 -16.9038 -16.9038 -14.0352 -14.0352 -14.0313 -14.0313 -13.9677 -13.9677 -13.9664 -13.9664 -13.9311 -13.9311 -13.9255 -13.9255 -9.7266 -9.7266 -9.6476 -9.6476 -9.0317 -9.0317 -8.8801 -8.8801 -2.4440 -2.4440 -2.2976 -2.2976 2.7330 2.7330 3.0743 3.0743 3.5453 3.5453 4.4833 4.4833 5.0613 5.0613 5.0808 5.0808 5.4290 5.4290 5.6148 5.6148 5.8035 5.8035 6.1863 6.1863 6.3008 6.3008 6.4946 6.4946 8.9540 8.9540 9.0925 9.0925 10.9855 10.9855 11.3263 11.3263 11.7923 11.7923 12.4960 12.4960 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 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 = 0.2500 0.3750-0.0000 ( 13865 PWs) bands (ev): -35.2804 -35.2804 -35.2517 -35.2517 -16.9796 -16.9796 -16.9787 -16.9787 -16.9024 -16.9024 -16.9011 -16.9011 -14.0435 -14.0435 -14.0411 -14.0411 -13.9573 -13.9573 -13.9554 -13.9554 -13.9326 -13.9326 -13.9295 -13.9295 -9.5100 -9.5100 -9.4223 -9.4223 -9.0769 -9.0769 -8.9833 -8.9833 -2.4546 -2.4546 -2.3468 -2.3468 2.6127 2.6127 2.9725 2.9725 3.9725 3.9725 4.3660 4.3660 4.5251 4.5251 4.8900 4.8900 5.1053 5.1053 5.4614 5.4614 5.5631 5.5631 5.8409 5.8409 6.3682 6.3682 6.4457 6.4457 9.1078 9.1078 9.3478 9.3478 11.0614 11.0614 11.3280 11.3280 11.8281 11.8281 12.4433 12.4433 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 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 = 0.2500 0.3750 0.1333 ( 13853 PWs) bands (ev): -35.2804 -35.2804 -35.2517 -35.2517 -16.9796 -16.9796 -16.9787 -16.9787 -16.9024 -16.9024 -16.9012 -16.9012 -14.0435 -14.0435 -14.0411 -14.0411 -13.9570 -13.9570 -13.9559 -13.9559 -13.9326 -13.9326 -13.9294 -13.9294 -9.4927 -9.4927 -9.4455 -9.4455 -9.0658 -9.0658 -8.9887 -8.9887 -2.4443 -2.4443 -2.3509 -2.3509 2.6425 2.6425 2.9419 2.9419 3.8120 3.8120 4.1999 4.1999 4.6290 4.6290 5.0955 5.0955 5.1541 5.1541 5.2770 5.2770 5.7815 5.7815 5.9984 5.9984 6.2571 6.2571 6.4092 6.4092 9.1234 9.1234 9.3406 9.3406 11.0410 11.0410 11.2485 11.2485 11.8072 11.8072 12.3532 12.3532 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 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 = 0.2500-0.5000 0.0000 ( 13884 PWs) bands (ev): -35.2657 -35.2657 -35.2657 -35.2657 -16.9798 -16.9798 -16.9790 -16.9790 -16.9008 -16.9008 -16.9002 -16.9002 -14.0482 -14.0482 -14.0465 -14.0465 -13.9529 -13.9529 -13.9521 -13.9521 -13.9313 -13.9313 -13.9288 -13.9288 -9.3405 -9.3405 -9.3394 -9.3394 -9.0950 -9.0950 -9.0908 -9.0908 -2.4325 -2.4325 -2.4237 -2.4237 2.8800 2.8800 2.9436 2.9436 3.8769 3.8769 4.0411 4.0411 4.5760 4.5760 4.8676 4.8676 5.1009 5.1009 5.1061 5.1061 5.5494 5.5494 5.5547 5.5547 6.4227 6.4227 6.4718 6.4718 9.3124 9.3124 9.4646 9.4646 11.1684 11.1684 11.1907 11.1907 12.0557 12.0557 12.1791 12.1791 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 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 = 0.2500-0.5000 0.1333 ( 13888 PWs) bands (ev): -35.2657 -35.2657 -35.2657 -35.2657 -16.9798 -16.9798 -16.9790 -16.9790 -16.9008 -16.9008 -16.9002 -16.9002 -14.0481 -14.0481 -14.0464 -14.0464 -13.9530 -13.9530 -13.9521 -13.9521 -13.9313 -13.9313 -13.9286 -13.9286 -9.3409 -9.3409 -9.3398 -9.3398 -9.0948 -9.0948 -9.0906 -9.0906 -2.4294 -2.4294 -2.4206 -2.4206 2.9116 2.9116 2.9694 2.9694 3.7788 3.7788 3.9876 3.9876 4.3477 4.3477 4.6442 4.6442 5.2759 5.2759 5.2856 5.2856 5.8011 5.8011 5.8356 5.8356 6.2888 6.2888 6.3516 6.3516 9.3087 9.3087 9.4615 9.4615 11.1168 11.1168 11.1333 11.1333 12.0198 12.0198 12.1356 12.1356 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 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 = 0.3750 0.3750-0.0000 ( 13856 PWs) bands (ev): -35.2729 -35.2729 -35.2574 -35.2574 -16.9820 -16.9820 -16.9812 -16.9812 -16.9004 -16.9004 -16.8996 -16.8996 -14.0636 -14.0636 -14.0621 -14.0621 -13.9521 -13.9521 -13.9510 -13.9510 -13.9294 -13.9294 -13.9269 -13.9269 -9.3030 -9.3030 -9.2449 -9.2449 -9.0707 -9.0707 -9.0288 -9.0288 -2.0897 -2.0897 -2.0034 -2.0034 2.0325 2.0325 2.3940 2.3940 3.2193 3.2193 3.5935 3.5935 4.5473 4.5473 4.6913 4.6913 5.0731 5.0731 5.2364 5.2364 5.4343 5.4343 5.7844 5.7844 6.1893 6.1893 6.3988 6.3988 9.7955 9.7955 10.1855 10.1855 11.3483 11.3483 11.6336 11.6336 12.0181 12.0181 12.5670 12.5670 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 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 = 0.3750 0.3750 0.1333 ( 13887 PWs) bands (ev): -35.2729 -35.2729 -35.2574 -35.2574 -16.9820 -16.9820 -16.9812 -16.9812 -16.9004 -16.9004 -16.8996 -16.8996 -14.0636 -14.0636 -14.0621 -14.0621 -13.9520 -13.9520 -13.9512 -13.9512 -13.9295 -13.9295 -13.9268 -13.9268 -9.2919 -9.2919 -9.2614 -9.2614 -9.0616 -9.0616 -9.0329 -9.0329 -2.0849 -2.0849 -2.0011 -2.0011 2.0463 2.0463 2.3794 2.3794 3.2773 3.2773 3.5129 3.5129 4.2101 4.2101 4.7540 4.7540 5.0938 5.0938 5.2436 5.2436 5.7588 5.7588 5.9506 5.9506 6.1792 6.1792 6.3020 6.3020 9.7686 9.7686 10.1483 10.1483 11.3032 11.3032 11.5941 11.5941 11.9677 11.9677 12.4864 12.4864 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 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 = 0.3750-0.5000 0.0000 ( 13874 PWs) bands (ev): -35.2647 -35.2647 -35.2647 -35.2647 -16.9832 -16.9832 -16.9826 -16.9826 -16.8994 -16.8994 -16.8990 -16.8990 -14.0731 -14.0731 -14.0720 -14.0720 -13.9494 -13.9494 -13.9491 -13.9491 -13.9262 -13.9262 -13.9245 -13.9245 -9.1665 -9.1665 -9.1657 -9.1657 -9.0859 -9.0859 -9.0829 -9.0829 -1.8792 -1.8792 -1.8726 -1.8726 2.0552 2.0552 2.0984 2.0984 2.8676 2.8676 2.8820 2.8820 4.6708 4.6708 4.7732 4.7732 5.0953 5.0953 5.0970 5.0970 5.5519 5.5519 5.5557 5.5557 6.2665 6.2665 6.2738 6.2738 10.1590 10.1590 10.3525 10.3525 11.4515 11.4515 11.7976 11.7976 12.3395 12.3395 12.4605 12.4605 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 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 = 0.3750-0.5000 0.1333 ( 13880 PWs) bands (ev): -35.2647 -35.2647 -35.2647 -35.2647 -16.9832 -16.9832 -16.9826 -16.9826 -16.8994 -16.8994 -16.8990 -16.8990 -14.0731 -14.0731 -14.0720 -14.0720 -13.9495 -13.9495 -13.9491 -13.9491 -13.9263 -13.9263 -13.9244 -13.9244 -9.1682 -9.1682 -9.1673 -9.1673 -9.0843 -9.0843 -9.0814 -9.0814 -1.8755 -1.8755 -1.8689 -1.8689 2.0697 2.0697 2.1101 2.1101 2.8423 2.8423 2.8659 2.8659 4.4566 4.4566 4.5577 4.5577 5.1476 5.1476 5.1571 5.1571 5.8289 5.8289 5.8516 5.8516 6.2076 6.2076 6.2177 6.2177 10.1142 10.1142 10.3167 10.3167 11.3873 11.3873 11.7779 11.7779 12.2363 12.2363 12.4098 12.4098 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 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 =-0.5000-0.5000 0.0000 ( 13848 PWs) bands (ev): -35.2644 -35.2644 -35.2644 -35.2644 -16.9846 -16.9846 -16.9846 -16.9846 -16.8986 -16.8986 -16.8986 -16.8986 -14.0841 -14.0841 -14.0841 -14.0841 -13.9472 -13.9472 -13.9472 -13.9472 -13.9223 -13.9223 -13.9223 -13.9223 -9.0985 -9.0985 -9.0985 -9.0985 -9.0751 -9.0751 -9.0751 -9.0751 -1.5512 -1.5512 -1.5512 -1.5512 1.6638 1.6638 1.6638 1.6638 2.4173 2.4173 2.4173 2.4173 4.7657 4.7657 4.7657 4.7657 5.0824 5.0824 5.0824 5.0824 5.6301 5.6301 5.6301 5.6301 6.1401 6.1401 6.1401 6.1401 10.5564 10.5564 10.5564 10.5564 11.8425 11.8425 11.8425 11.8425 12.5534 12.5534 12.5534 12.5534 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 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 =-0.5000-0.5000 0.1333 ( 13856 PWs) bands (ev): -35.2644 -35.2644 -35.2644 -35.2644 -16.9846 -16.9846 -16.9846 -16.9846 -16.8986 -16.8986 -16.8986 -16.8986 -14.0840 -14.0840 -14.0840 -14.0840 -13.9473 -13.9473 -13.9473 -13.9473 -13.9223 -13.9223 -13.9223 -13.9223 -9.1039 -9.1039 -9.1039 -9.1039 -9.0698 -9.0698 -9.0698 -9.0698 -1.5468 -1.5468 -1.5468 -1.5468 1.6703 1.6703 1.6703 1.6703 2.4039 2.4039 2.4039 2.4039 4.5830 4.5830 4.5830 4.5830 5.1032 5.1032 5.1032 5.1032 5.8776 5.8776 5.8776 5.8776 6.1274 6.1274 6.1274 6.1274 10.5193 10.5193 10.5193 10.5193 11.7861 11.7861 11.7861 11.7861 12.4414 12.4414 12.4414 12.4414 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 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 7.1918 ev ! total energy = -469.14097392 Ry Harris-Foulkes estimate = -469.14097392 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.37321494 Ry hartree contribution = 109.49905317 Ry xc contribution = -101.51104048 Ry ewald contribution = -322.75577167 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file LiBiO2.save init_run : 8.72s CPU 8.86s WALL ( 1 calls) electrons : 441.95s CPU 444.38s WALL ( 1 calls) Called by init_run: wfcinit : 8.38s CPU 8.45s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 386.84s CPU 388.93s WALL ( 18 calls) sum_band : 53.63s CPU 53.92s WALL ( 18 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.19s CPU 0.18s WALL ( 19 calls) newd : 0.93s CPU 0.94s WALL ( 19 calls) mix_rho : 0.20s CPU 0.20s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.39s WALL ( 1110 calls) cegterg : 383.32s CPU 385.06s WALL ( 540 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.57s WALL ( 540 calls) addusdens : 0.66s CPU 0.65s WALL ( 18 calls) Called by *egterg: h_psi : 266.03s CPU 267.51s WALL ( 2091 calls) s_psi : 3.14s CPU 3.11s WALL ( 2091 calls) g_psi : 0.17s CPU 0.14s WALL ( 1521 calls) cdiaghg : 97.13s CPU 97.49s WALL ( 2061 calls) cegterg:over : 10.21s CPU 10.13s WALL ( 1521 calls) cegterg:upda : 4.85s CPU 4.90s WALL ( 1521 calls) cegterg:last : 2.35s CPU 2.36s WALL ( 540 calls) cdiaghg:chol : 3.44s CPU 3.54s WALL ( 2061 calls) cdiaghg:inve : 2.58s CPU 2.62s WALL ( 2061 calls) cdiaghg:para : 10.50s CPU 10.39s WALL ( 4122 calls) Called by h_psi: h_psi:vloc : 256.75s CPU 258.17s WALL ( 2091 calls) h_psi:vnl : 9.05s CPU 9.11s WALL ( 2091 calls) add_vuspsi : 3.40s CPU 3.40s WALL ( 2091 calls) General routines calbec : 7.73s CPU 7.76s WALL ( 2631 calls) fft : 0.83s CPU 0.82s WALL ( 573 calls) ffts : 0.14s CPU 0.16s WALL ( 148 calls) fftw : 301.93s CPU 303.55s WALL ( 462756 calls) interpolate : 0.31s CPU 0.32s WALL ( 148 calls) Parallel routines fft_scatter : 267.12s CPU 268.47s WALL ( 463477 calls) PWSCF : 7m49.91s CPU 7m54.63s WALL This run was terminated on: 2:26:20 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=