Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:45:55 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 90 44 13 3738 1310 205 Max 91 45 14 3743 1341 208 Sum 3249 1617 481 134639 47773 7447 bravais-lattice index = 14 lattice parameter (alat) = 7.9935 a.u. unit-cell volume = 493.8562 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 639.0000 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)= 7.993541 celldm(2)= 1.000000 celldm(3)= 0.966903 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 0.966903 ) 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 1.034230 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Hg 12.00 200.59000 Hg( 1.00) Cd 12.00 112.41100 Cd( 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 0.1723716), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3447433), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5171149), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1723716), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3447433), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5171149), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1723716), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3447433), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5171149), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1723716), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3447433), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5171149), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1723716), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3447433), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5171149), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1723716), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3447433), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5171149), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1723716), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3447433), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5171149), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1723716), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3447433), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5171149), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1723716), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3447433), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5171149), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1723716), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3447433), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5171149), 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: 134639 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 47773 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 348, 58) NL pseudopotentials 0.36 Mb ( 174, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3740) G-vector shells 0.01 Mb ( 1743) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 348, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 47.88404, renormalised to 48.00000 Starting wfc are 54 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 4.6 secs per-process dynamical memory: 48.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.97E-04, avg # of iterations = 5.5 total cpu time spent up to now is 26.3 secs total energy = -414.85650901 Ry Harris-Foulkes estimate = -415.14776643 Ry estimated scf accuracy < 0.35865909 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 4.0 total cpu time spent up to now is 34.6 secs total energy = -414.85020414 Ry Harris-Foulkes estimate = -415.32595017 Ry estimated scf accuracy < 1.20195010 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 4.6 total cpu time spent up to now is 42.1 secs total energy = -415.03250842 Ry Harris-Foulkes estimate = -415.07988127 Ry estimated scf accuracy < 0.12435901 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 3.3 total cpu time spent up to now is 47.8 secs total energy = -415.05636624 Ry Harris-Foulkes estimate = -415.05934485 Ry estimated scf accuracy < 0.00932405 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 4.5 total cpu time spent up to now is 57.4 secs total energy = -415.06245088 Ry Harris-Foulkes estimate = -415.06315842 Ry estimated scf accuracy < 0.00205490 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-06, avg # of iterations = 1.4 total cpu time spent up to now is 62.2 secs total energy = -415.06218125 Ry Harris-Foulkes estimate = -415.06255319 Ry estimated scf accuracy < 0.00071708 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 4.0 total cpu time spent up to now is 69.8 secs total energy = -415.06242826 Ry Harris-Foulkes estimate = -415.06245072 Ry estimated scf accuracy < 0.00009080 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.4 total cpu time spent up to now is 75.1 secs total energy = -415.06243555 Ry Harris-Foulkes estimate = -415.06243979 Ry estimated scf accuracy < 0.00000780 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.4 total cpu time spent up to now is 83.7 secs total energy = -415.06243902 Ry Harris-Foulkes estimate = -415.06244020 Ry estimated scf accuracy < 0.00000322 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-09, avg # of iterations = 2.9 total cpu time spent up to now is 89.4 secs total energy = -415.06243962 Ry Harris-Foulkes estimate = -415.06243967 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 4.4 total cpu time spent up to now is 98.0 secs total energy = -415.06243969 Ry Harris-Foulkes estimate = -415.06243971 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-11, avg # of iterations = 1.6 total cpu time spent up to now is 103.0 secs total energy = -415.06243969 Ry Harris-Foulkes estimate = -415.06243970 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-11, avg # of iterations = 3.4 total cpu time spent up to now is 109.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5979 PWs) bands (ev): -42.2078 -42.2078 -18.9025 -18.9025 -18.2584 -18.2584 -18.2367 -18.2367 4.8029 4.8029 5.3504 5.3504 5.3688 5.3688 5.4174 5.4174 5.4688 5.4688 5.6762 5.6762 6.0234 6.0234 6.6090 6.6090 7.2365 7.2365 7.2938 7.2938 7.8555 7.8555 8.2977 8.2977 8.5802 8.5802 8.7769 8.7769 9.1471 9.1471 9.4827 9.4827 14.0576 14.0576 14.1345 14.1345 14.8121 14.8121 15.0435 15.0435 15.0724 15.0724 16.1205 16.1205 16.4420 16.4420 16.4590 16.4590 18.5540 18.5540 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 0.0112 0.0112 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1724 ( 5958 PWs) bands (ev): -42.2077 -42.2077 -18.9036 -18.9036 -18.2586 -18.2586 -18.2393 -18.2393 5.0123 5.0123 5.4326 5.4326 5.4476 5.4476 5.5153 5.5153 5.6389 5.6389 5.7486 5.7486 6.0863 6.0863 6.5630 6.5630 7.1575 7.1575 7.1714 7.1714 7.8101 7.8101 8.2997 8.2997 8.4340 8.4340 8.7046 8.7046 9.0935 9.0935 9.4663 9.4663 12.9080 12.9080 14.0673 14.0673 14.2460 14.2460 14.8227 14.8227 15.8801 15.8801 16.0872 16.0872 16.6996 16.6996 16.8140 16.8140 18.0531 18.0531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3447 ( 5958 PWs) bands (ev): -42.2074 -42.2074 -18.9058 -18.9058 -18.2590 -18.2590 -18.2444 -18.2444 5.4639 5.4639 5.5970 5.5970 5.6383 5.6383 5.8166 5.8166 5.9250 5.9250 5.9774 5.9774 6.3562 6.3562 6.4442 6.4442 6.8000 6.8000 7.0112 7.0112 7.6308 7.6308 8.2808 8.2808 8.2918 8.2918 8.6043 8.6043 9.0358 9.0358 9.4480 9.4480 10.5640 10.5640 14.0505 14.0505 14.4162 14.4162 14.6259 14.6259 16.0218 16.0218 16.0480 16.0480 16.9241 16.9241 17.7245 17.7245 17.9690 17.9690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5171 ( 5974 PWs) bands (ev): -42.2073 -42.2073 -18.9070 -18.9070 -18.2592 -18.2592 -18.2469 -18.2469 5.6788 5.6788 5.7045 5.7045 5.8215 5.8215 6.0232 6.0232 6.0959 6.0959 6.2818 6.2818 6.2946 6.2946 6.3644 6.3644 6.3741 6.3741 7.2655 7.2655 7.5136 7.5136 8.2575 8.2575 8.5847 8.5847 8.7578 8.7578 8.8454 8.8454 9.0193 9.0193 9.4430 9.4430 14.0004 14.0004 14.5066 14.5066 14.5753 14.5753 15.9899 15.9899 16.0790 16.0790 16.3392 16.3392 18.9779 18.9779 19.4975 19.4975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 5957 PWs) bands (ev): -42.2078 -42.2078 -18.9033 -18.9033 -18.2597 -18.2597 -18.2373 -18.2373 5.0074 5.0074 5.3864 5.3864 5.4495 5.4495 5.4744 5.4744 5.6329 5.6329 5.7626 5.7626 6.1067 6.1067 6.6232 6.6232 7.1891 7.1891 7.2744 7.2744 7.8600 7.8600 8.2518 8.2518 8.4731 8.4731 8.6955 8.6955 9.0353 9.0353 9.1946 9.1946 12.1788 12.1788 14.5601 14.5601 14.8683 14.8683 15.0009 15.0009 15.5507 15.5507 16.4293 16.4293 16.4549 16.4549 16.8000 16.8000 18.6457 18.6457 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 0.9998 0.9998 0.2063 0.2063 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 0.1724 ( 5976 PWs) bands (ev): -42.2076 -42.2076 -18.9043 -18.9043 -18.2598 -18.2598 -18.2397 -18.2397 5.1654 5.1654 5.4548 5.4548 5.4948 5.4948 5.5903 5.5903 5.7953 5.7953 5.8704 5.8704 6.1698 6.1698 6.5734 6.5734 7.0848 7.0848 7.1762 7.1762 7.8255 7.8255 8.2363 8.2363 8.3477 8.3477 8.6440 8.6440 8.9876 8.9876 9.1952 9.1952 12.3880 12.3880 13.1652 13.1652 14.6222 14.6222 15.0094 15.0094 15.9412 15.9412 16.0432 16.0432 16.6976 16.6976 17.1306 17.1306 18.3520 18.3520 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 0.1227 0.1227 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 0.3447 ( 5975 PWs) bands (ev): -42.2074 -42.2074 -18.9063 -18.9063 -18.2599 -18.2599 -18.2444 -18.2444 5.4650 5.4650 5.6168 5.6168 5.6869 5.6869 5.8501 5.8501 6.0433 6.0433 6.1153 6.1153 6.3732 6.3732 6.5220 6.5220 6.8249 6.8249 6.9863 6.9863 7.6680 7.6680 8.1453 8.1453 8.3335 8.3335 8.5750 8.5750 8.9353 8.9353 9.1859 9.1859 10.9220 10.9220 12.8734 12.8734 14.4993 14.4993 14.7746 14.7746 15.7606 15.7606 16.1199 16.1199 17.0374 17.0374 17.5717 17.5717 18.2559 18.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5171 ( 5986 PWs) bands (ev): -42.2072 -42.2072 -18.9072 -18.9072 -18.2600 -18.2600 -18.2468 -18.2468 5.6218 5.6218 5.6735 5.6735 5.9356 5.9356 6.0589 6.0589 6.1503 6.1503 6.2037 6.2037 6.3807 6.3807 6.4214 6.4214 6.4739 6.4739 7.2868 7.2868 7.5794 7.5794 8.1176 8.1176 8.5467 8.5467 8.6388 8.6388 8.8981 8.8981 9.1817 9.1817 9.5459 9.5459 13.2031 13.2031 14.2764 14.2764 14.5962 14.5962 15.7403 15.7403 16.1258 16.1258 16.8456 16.8456 17.9629 17.9629 18.9066 18.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 5939 PWs) bands (ev): -42.2076 -42.2076 -18.9050 -18.9050 -18.2623 -18.2623 -18.2383 -18.2383 5.3585 5.3585 5.4524 5.4524 5.5638 5.5638 5.7075 5.7075 5.9566 5.9566 6.2438 6.2438 6.3322 6.3322 6.6514 6.6514 6.9894 6.9894 7.2726 7.2726 7.8960 7.8960 8.1399 8.1399 8.1951 8.1951 8.5486 8.5486 8.6357 8.6357 8.8669 8.8669 9.9990 9.9990 14.5693 14.5693 14.8321 14.8321 14.9663 14.9663 15.7979 15.7979 16.4041 16.4041 17.5018 17.5018 17.7885 17.7885 18.0382 18.0382 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 0.7676 0.7676 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 0.1724 ( 5967 PWs) bands (ev): -42.2075 -42.2075 -18.9057 -18.9057 -18.2622 -18.2622 -18.2404 -18.2404 5.4189 5.4189 5.5217 5.5217 5.6146 5.6146 5.7632 5.7632 5.9945 5.9945 6.2950 6.2950 6.5442 6.5442 6.5938 6.5938 6.9028 6.9028 7.1962 7.1962 7.8955 7.8955 8.0901 8.0901 8.2216 8.2216 8.4751 8.4751 8.6867 8.6867 8.7956 8.7956 10.2684 10.2684 13.6986 13.6986 14.7367 14.7367 14.9426 14.9426 15.8981 15.8981 15.9812 15.9812 17.0396 17.0396 17.9307 17.9307 18.1609 18.1609 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 0.9496 0.9496 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 0.3447 ( 5978 PWs) bands (ev): -42.2073 -42.2073 -18.9071 -18.9071 -18.2619 -18.2619 -18.2444 -18.2444 5.4906 5.4906 5.6242 5.6242 5.7820 5.7820 5.9829 5.9829 6.1568 6.1568 6.2979 6.2979 6.4515 6.4515 6.7127 6.7127 6.8517 6.8517 7.2322 7.2322 7.8188 7.8188 8.0955 8.0955 8.2794 8.2794 8.4724 8.4724 8.6709 8.6709 8.7562 8.7562 10.8624 10.8624 11.9359 11.9359 14.1726 14.1726 14.9742 14.9742 15.4007 15.4007 16.1079 16.1079 16.7676 16.7676 17.3228 17.3228 19.1526 19.1526 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 0.6495 0.6495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5171 ( 5990 PWs) bands (ev): -42.2072 -42.2072 -18.9078 -18.9078 -18.2617 -18.2617 -18.2465 -18.2465 5.5324 5.5324 5.6546 5.6546 5.9304 5.9304 6.0521 6.0521 6.2672 6.2672 6.3580 6.3580 6.4337 6.4337 6.6126 6.6126 6.6641 6.6641 7.4683 7.4683 7.7718 7.7718 8.0971 8.0971 8.3755 8.3755 8.5028 8.5028 8.6476 8.6476 8.9424 8.9424 10.6352 10.6352 11.6071 11.6071 13.4619 13.4619 14.9121 14.9121 15.3475 15.3475 16.1259 16.1259 16.9434 16.9434 17.0474 17.0474 19.4050 19.4050 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 0.9944 0.9944 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 ( 5954 PWs) bands (ev): -42.2075 -42.2075 -18.9059 -18.9059 -18.2637 -18.2637 -18.2388 -18.2388 5.4468 5.4468 5.5338 5.5338 5.6101 5.6101 5.8856 5.8856 6.2358 6.2358 6.3429 6.3429 6.4009 6.4009 6.8802 6.8802 7.2733 7.2733 7.4993 7.4993 7.5642 7.5642 7.9473 7.9473 8.1053 8.1053 8.3909 8.3909 8.5737 8.5737 8.6509 8.6509 8.8039 8.8039 14.5155 14.5155 14.7353 14.7353 15.0209 15.0209 15.8623 15.8623 16.3891 16.3891 17.5085 17.5085 18.6529 18.6529 19.2566 19.2566 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 0.0564 0.0564 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 0.1724 ( 5952 PWs) bands (ev): -42.2074 -42.2074 -18.9064 -18.9064 -18.2635 -18.2635 -18.2407 -18.2407 5.4917 5.4917 5.5958 5.5958 5.6697 5.6697 5.9313 5.9313 6.1040 6.1040 6.3751 6.3751 6.4840 6.4840 6.7730 6.7730 7.1272 7.1272 7.5131 7.5131 7.8623 7.8623 8.0644 8.0644 8.1573 8.1573 8.2684 8.2684 8.6324 8.6324 8.6892 8.6892 8.8920 8.8920 14.0426 14.0426 14.7154 14.7154 14.7598 14.7598 15.9222 15.9222 15.9566 15.9566 17.5113 17.5113 17.5484 17.5484 18.9335 18.9335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3447 ( 5984 PWs) bands (ev): -42.2072 -42.2072 -18.9075 -18.9075 -18.2629 -18.2629 -18.2444 -18.2444 5.5284 5.5284 5.6156 5.6156 5.8408 5.8408 6.0199 6.0199 6.1379 6.1379 6.3687 6.3687 6.5594 6.5594 6.7113 6.7113 6.8899 6.8899 7.6988 7.6988 7.9890 7.9890 8.0847 8.0847 8.1632 8.1632 8.3258 8.3258 8.4815 8.4815 8.8628 8.8628 9.7262 9.7262 12.7694 12.7694 13.3508 13.3508 15.0424 15.0424 15.3176 15.3176 16.0565 16.0565 16.7980 16.7980 17.1460 17.1460 19.5030 19.5030 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 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5171 ( 6004 PWs) bands (ev): -42.2071 -42.2071 -18.9081 -18.9081 -18.2626 -18.2626 -18.2462 -18.2462 5.4921 5.4921 5.6455 5.6455 5.9200 5.9200 6.0113 6.0113 6.3735 6.3735 6.4211 6.4211 6.4264 6.4264 6.6925 6.6925 6.8067 6.8067 7.8785 7.8785 7.9210 7.9210 7.9729 7.9729 8.1817 8.1817 8.3734 8.3734 8.4504 8.4504 9.0430 9.0430 10.7492 10.7492 11.9531 11.9531 12.0918 12.0918 15.0698 15.0698 15.1850 15.1850 16.0720 16.0720 16.8511 16.8511 16.9889 16.9889 20.4529 20.4530 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 5952 PWs) bands (ev): -42.2077 -42.2077 -18.9041 -18.9041 -18.2608 -18.2608 -18.2379 -18.2379 5.1637 5.1637 5.4590 5.4590 5.4848 5.4848 5.5515 5.5515 5.7623 5.7623 5.8615 5.8615 6.1781 6.1781 6.6551 6.6551 7.1516 7.1516 7.2218 7.2218 7.8721 7.8721 8.2208 8.2208 8.3911 8.3911 8.6195 8.6195 8.8709 8.8709 8.9749 8.9749 12.2894 12.2894 12.9999 12.9999 14.9963 14.9963 15.2318 15.2318 15.8739 15.8739 16.1008 16.1008 16.3770 16.3770 17.3670 17.3670 19.0136 19.0136 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 0.2669 0.2669 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 = 0.1667 0.1667 0.1724 ( 5968 PWs) bands (ev): -42.2076 -42.2076 -18.9049 -18.9049 -18.2608 -18.2608 -18.2401 -18.2401 5.2443 5.2443 5.4861 5.4861 5.5468 5.5468 5.6778 5.6778 5.8780 5.8780 6.0115 6.0115 6.2665 6.2665 6.6159 6.6159 7.0347 7.0347 7.1425 7.1425 7.8437 7.8437 8.1723 8.1723 8.3076 8.3076 8.5569 8.5569 8.8564 8.8564 9.0140 9.0140 12.4510 12.4510 13.2720 13.2720 13.4307 13.4307 15.3332 15.3332 15.4730 15.4730 16.4905 16.4905 16.6944 16.6944 16.9751 16.9751 19.2483 19.2483 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 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 = 0.1667 0.1667 0.3447 ( 5967 PWs) bands (ev): -42.2073 -42.2073 -18.9066 -18.9066 -18.2607 -18.2607 -18.2445 -18.2445 5.4281 5.4281 5.5917 5.5917 5.7155 5.7155 5.9279 5.9279 6.0748 6.0748 6.1688 6.1688 6.4399 6.4399 6.6421 6.6421 6.8662 6.8662 7.0148 7.0148 7.6976 7.6976 8.0881 8.0881 8.3532 8.3532 8.5237 8.5237 8.8394 8.8394 9.0285 9.0285 11.2391 11.2391 12.8568 12.8568 13.8513 13.8513 14.6996 14.6996 15.4625 15.4625 16.2950 16.2950 17.1454 17.1454 17.1780 17.1780 18.2445 18.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5171 ( 5972 PWs) bands (ev): -42.2072 -42.2072 -18.9075 -18.9075 -18.2607 -18.2607 -18.2467 -18.2467 5.5553 5.5553 5.6434 5.6434 5.8694 5.8694 6.0625 6.0625 6.1743 6.1743 6.2571 6.2571 6.3634 6.3634 6.5395 6.5395 6.5850 6.5850 7.3829 7.3829 7.6523 7.6523 8.0824 8.0824 8.5067 8.5067 8.6575 8.6575 8.8853 8.8853 9.0165 9.0165 9.8998 9.8998 13.1801 13.1801 14.0379 14.0379 14.3761 14.3761 15.4386 15.4386 16.1870 16.1870 17.0786 17.0786 17.5912 17.5912 18.1545 18.1545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 5939 PWs) bands (ev): -42.2075 -42.2075 -18.9057 -18.9057 -18.2632 -18.2632 -18.2389 -18.2389 5.4257 5.4257 5.5358 5.5358 5.6307 5.6307 5.7607 5.7607 5.9845 5.9845 6.2628 6.2628 6.3498 6.3498 6.7950 6.7950 6.9483 6.9483 7.1774 7.1774 7.9072 7.9072 8.1422 8.1422 8.2097 8.2097 8.3481 8.3481 8.5548 8.5548 8.8188 8.8188 10.4915 10.4915 13.3352 13.3352 14.8452 14.8452 15.0142 15.0142 15.9054 15.9054 15.9539 15.9539 16.7360 16.7360 17.9315 17.9315 18.5429 18.5429 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 0.0894 0.0894 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 0.1724 ( 5967 PWs) bands (ev): -42.2074 -42.2074 -18.9062 -18.9062 -18.2630 -18.2630 -18.2408 -18.2408 5.4036 5.4036 5.5607 5.5607 5.6563 5.6563 5.8533 5.8533 6.0375 6.0375 6.2289 6.2289 6.5206 6.5206 6.7699 6.7699 6.9772 6.9772 7.1366 7.1366 7.8995 7.8995 8.0723 8.0723 8.2416 8.2416 8.3298 8.3298 8.5856 8.5856 8.8350 8.8350 10.7282 10.7282 13.5441 13.5441 13.9779 13.9779 14.9169 14.9169 15.4106 15.4106 16.1719 16.1719 17.0681 17.0681 17.3510 17.3510 18.4931 18.4931 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 0.9920 0.9920 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 0.3447 ( 5974 PWs) bands (ev): -42.2072 -42.2072 -18.9073 -18.9073 -18.2624 -18.2624 -18.2445 -18.2445 5.4347 5.4347 5.5745 5.5745 5.7384 5.7384 5.9917 5.9917 6.1474 6.1474 6.2291 6.2291 6.4891 6.4891 6.7352 6.7352 6.9155 6.9155 7.4954 7.4954 7.8156 7.8156 8.1005 8.1005 8.2748 8.2748 8.4158 8.4158 8.6716 8.6716 8.8596 8.8596 11.2880 11.2880 12.1357 12.1357 14.0940 14.0940 14.3432 14.3432 15.1367 15.1367 16.2914 16.2914 16.7433 16.7433 17.2911 17.2911 17.6669 17.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5171 ( 5978 PWs) bands (ev): -42.2071 -42.2071 -18.9079 -18.9079 -18.2621 -18.2621 -18.2463 -18.2463 5.4707 5.4707 5.5946 5.5946 5.7993 5.7993 5.9761 5.9761 6.1674 6.1674 6.3164 6.3164 6.4313 6.4313 6.7012 6.7012 6.8286 6.8286 7.6502 7.6502 7.8718 7.8718 8.1306 8.1306 8.2930 8.2930 8.5291 8.5291 8.7662 8.7662 9.0939 9.0939 10.8655 10.8655 11.9398 11.9398 13.5410 13.5410 14.5479 14.5479 15.0874 15.0874 16.2203 16.2203 16.6941 16.6941 17.0263 17.0263 17.7824 17.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 5970 PWs) bands (ev): -42.2074 -42.2074 -18.9064 -18.9064 -18.2644 -18.2644 -18.2394 -18.2394 5.5024 5.5024 5.6071 5.6071 5.6853 5.6853 5.9438 5.9438 6.2374 6.2374 6.3423 6.3423 6.3617 6.3617 6.7296 6.7296 7.0725 7.0725 7.5136 7.5136 7.6749 7.6749 7.9497 7.9497 8.1623 8.1623 8.2951 8.2951 8.7430 8.7430 8.8304 8.8304 9.0756 9.0756 13.7323 13.7323 14.6544 14.6544 14.8223 14.8223 15.9025 15.9025 15.9323 15.9323 17.2350 17.2350 17.2980 17.2980 19.4898 19.4898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1724 ( 5970 PWs) bands (ev): -42.2073 -42.2073 -18.9068 -18.9068 -18.2641 -18.2641 -18.2411 -18.2411 5.4741 5.4741 5.6328 5.6328 5.6963 5.6963 5.9920 5.9920 6.1421 6.1421 6.3306 6.3306 6.4370 6.4370 6.6859 6.6859 7.0487 7.0487 7.5843 7.5843 7.8283 7.8283 8.0027 8.0027 8.1674 8.1674 8.3434 8.3434 8.6833 8.6833 8.9319 8.9319 9.2616 9.2616 13.8815 13.8815 14.3972 14.3972 14.6078 14.6078 15.3246 15.3246 16.0029 16.0029 17.3665 17.3665 17.7985 17.7985 17.8680 17.8680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3447 ( 5976 PWs) bands (ev): -42.2072 -42.2072 -18.9077 -18.9077 -18.2633 -18.2633 -18.2444 -18.2444 5.4768 5.4768 5.5620 5.5620 5.7432 5.7432 5.9553 5.9553 6.1748 6.1748 6.3263 6.3263 6.4835 6.4835 6.7245 6.7245 6.9500 6.9500 7.7881 7.7881 7.9584 7.9584 8.0099 8.0099 8.1972 8.1972 8.4613 8.4613 8.6811 8.6811 9.2049 9.2049 9.9963 9.9963 12.9631 12.9631 13.4585 13.4585 14.6654 14.6654 14.9434 14.9434 16.1404 16.1404 16.7088 16.7088 16.9643 16.9643 17.9546 17.9546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9468 0.9468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5171 ( 5980 PWs) bands (ev): -42.2071 -42.2071 -18.9081 -18.9081 -18.2629 -18.2629 -18.2461 -18.2461 5.4397 5.4397 5.5721 5.5721 5.7643 5.7643 5.9339 5.9339 6.1604 6.1604 6.3634 6.3634 6.4659 6.4659 6.7725 6.7725 6.9170 6.9170 7.8377 7.8377 8.0051 8.0051 8.0500 8.0500 8.2063 8.2063 8.5425 8.5425 8.6498 8.6498 9.4700 9.4700 10.9378 10.9378 12.1720 12.1720 12.2278 12.2278 14.8550 14.8550 15.0275 15.0275 16.1351 16.1351 16.4074 16.4074 16.8198 16.8198 18.4854 18.4854 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 0.9999 0.9999 0.0356 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 5960 PWs) bands (ev): -42.2074 -42.2074 -18.9069 -18.9069 -18.2650 -18.2650 -18.2400 -18.2400 5.5570 5.5570 5.6536 5.6536 5.8224 5.8224 5.9084 5.9084 6.0850 6.0850 6.3234 6.3234 6.3648 6.3648 6.7168 6.7168 6.8662 6.8662 7.2747 7.2747 7.9082 7.9082 8.0122 8.0122 8.1310 8.1310 8.4352 8.4352 8.5810 8.5810 8.7794 8.7794 11.2986 11.2986 11.5513 11.5513 14.1868 14.1868 15.0120 15.0120 15.3767 15.3767 16.0026 16.0026 16.3487 16.3487 17.1529 17.1529 19.6484 19.6484 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 0.1030 0.1030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1724 ( 5954 PWs) bands (ev): -42.2073 -42.2073 -18.9072 -18.9072 -18.2646 -18.2646 -18.2415 -18.2415 5.4628 5.4628 5.6103 5.6103 5.7297 5.7297 5.9687 5.9687 6.1305 6.1305 6.2069 6.2069 6.5218 6.5218 6.6791 6.6791 6.9230 6.9230 7.4780 7.4780 7.8954 7.8954 7.9825 7.9825 8.1732 8.1732 8.4603 8.4603 8.6811 8.6811 8.8411 8.8411 11.6219 11.6219 11.7414 11.7414 14.1930 14.1930 14.4112 14.4112 15.0473 15.0473 16.2659 16.2659 16.4927 16.4927 17.1170 17.1170 17.9693 17.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3447 ( 5970 PWs) bands (ev): -42.2071 -42.2071 -18.9078 -18.9078 -18.2636 -18.2636 -18.2444 -18.2444 5.3741 5.3741 5.4982 5.4982 5.6768 5.6768 5.9520 5.9520 6.0500 6.0500 6.2393 6.2393 6.4613 6.4613 6.7775 6.7775 6.9694 6.9694 7.8137 7.8137 7.9434 7.9434 8.0739 8.0739 8.2643 8.2643 8.6261 8.6261 8.8960 8.8960 9.0580 9.0580 12.0424 12.0424 12.6311 12.6311 12.7654 12.7654 14.2583 14.2583 14.5316 14.5316 16.0251 16.0251 16.5785 16.5785 16.6424 16.6424 18.0816 18.0816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5171 ( 5968 PWs) bands (ev): -42.2071 -42.2071 -18.9080 -18.9080 -18.2631 -18.2631 -18.2459 -18.2459 5.3610 5.3610 5.4580 5.4580 5.6430 5.6430 5.9112 5.9112 5.9741 5.9741 6.2653 6.2653 6.4644 6.4644 6.8038 6.8038 6.9959 6.9959 7.7979 7.7979 7.9906 7.9906 8.1938 8.1938 8.3229 8.3229 8.7456 8.7456 8.9318 8.9318 9.6528 9.6528 11.5853 11.5853 12.5153 12.5153 13.2655 13.2655 13.7876 13.7876 14.5342 14.5342 15.4728 15.4728 16.3502 16.3502 16.7977 16.7977 17.6208 17.6208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 5956 PWs) bands (ev): -42.2073 -42.2073 -18.9076 -18.9076 -18.2660 -18.2660 -18.2405 -18.2405 5.6211 5.6211 5.6939 5.6939 5.9145 5.9145 6.1172 6.1172 6.2154 6.2154 6.2851 6.2851 6.3425 6.3425 6.4960 6.4960 6.7572 6.7572 7.5875 7.5875 7.7180 7.7180 8.0030 8.0030 8.0490 8.0490 8.5152 8.5152 8.6707 8.6707 9.2745 9.2745 10.0776 10.0776 12.2307 12.2307 13.3197 13.3197 14.9365 14.9365 15.2687 15.2687 15.9655 15.9655 16.3939 16.3939 16.8698 16.8698 20.3454 20.3454 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 0.9673 0.9673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1724 ( 5958 PWs) bands (ev): -42.2072 -42.2072 -18.9077 -18.9077 -18.2654 -18.2654 -18.2418 -18.2418 5.5200 5.5200 5.6351 5.6351 5.7671 5.7671 6.0208 6.0208 6.1826 6.1826 6.2348 6.2348 6.4126 6.4126 6.6221 6.6221 6.8566 6.8566 7.7209 7.7209 7.8317 7.8317 8.0092 8.0092 8.0995 8.0995 8.5267 8.5267 8.7307 8.7307 9.5325 9.5325 10.2520 10.2520 12.4931 12.4931 13.4496 13.4496 14.6377 14.6377 14.8809 14.8809 16.0835 16.0835 16.5759 16.5759 16.6411 16.6411 18.4258 18.4258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3447 ( 5956 PWs) bands (ev): -42.2071 -42.2071 -18.9080 -18.9080 -18.2642 -18.2642 -18.2444 -18.2444 5.3919 5.3919 5.4418 5.4418 5.6358 5.6358 5.9085 5.9085 6.0173 6.0173 6.2407 6.2407 6.4617 6.4617 6.7682 6.7682 6.9951 6.9951 7.8665 7.8665 7.9177 7.9177 8.1485 8.1485 8.3136 8.3136 8.6802 8.6802 8.8734 8.8734 10.1028 10.1028 10.8332 10.8332 13.2343 13.2343 13.5298 13.5298 13.6482 13.6482 14.0270 14.0270 15.6236 15.6236 16.2654 16.2654 16.7336 16.7336 17.8388 17.8388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5171 ( 5948 PWs) bands (ev): -42.2070 -42.2070 -18.9081 -18.9081 -18.2636 -18.2636 -18.2457 -18.2457 5.3302 5.3302 5.3753 5.3753 5.5780 5.5780 5.8619 5.8619 5.9287 5.9287 6.2516 6.2516 6.4797 6.4797 6.8201 6.8201 7.0505 7.0505 7.8786 7.8786 7.9335 7.9335 8.2011 8.2011 8.4564 8.4564 8.8374 8.8374 8.9471 8.9471 10.6044 10.6044 11.5538 11.5538 12.6337 12.6337 12.7293 12.7293 14.0539 14.0539 14.3546 14.3546 14.5696 14.5696 16.2735 16.2735 16.6090 16.6090 17.8913 17.8913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 5960 PWs) bands (ev): -42.2072 -42.2072 -18.9082 -18.9082 -18.2668 -18.2668 -18.2409 -18.2409 5.6846 5.6846 5.7182 5.7182 6.1200 6.1200 6.1577 6.1577 6.2928 6.2928 6.3088 6.3088 6.3138 6.3138 6.3639 6.3639 6.5019 6.5019 7.6129 7.6129 7.7255 7.7255 8.0053 8.0053 8.0531 8.0531 8.6344 8.6344 8.6613 8.6613 9.6309 9.6309 11.3714 11.3714 11.3918 11.3918 11.7053 11.7053 14.9945 14.9945 15.0054 15.0054 15.9421 15.9421 16.3302 16.3302 16.7218 16.7218 21.5780 21.5783 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 0.2940 0.2940 0.1579 0.1579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1724 ( 5972 PWs) bands (ev): -42.2072 -42.2072 -18.9081 -18.9081 -18.2661 -18.2661 -18.2421 -18.2421 5.5728 5.5728 5.6175 5.6175 5.8076 5.8076 6.0317 6.0317 6.1195 6.1195 6.2134 6.2134 6.4288 6.4288 6.6265 6.6265 6.7428 6.7428 7.7774 7.7774 7.8530 7.8530 8.0306 8.0306 8.0973 8.0973 8.6425 8.6425 8.7235 8.7235 10.1227 10.1227 11.4573 11.4573 11.4759 11.4759 11.9968 11.9968 14.7774 14.7774 14.8222 14.8222 16.0464 16.0464 16.3665 16.3665 16.3737 16.3737 19.4124 19.4124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3447 ( 5944 PWs) bands (ev): -42.2071 -42.2071 -18.9081 -18.9081 -18.2647 -18.2647 -18.2443 -18.2443 5.3631 5.3631 5.3885 5.3885 5.5788 5.5788 5.8725 5.8725 5.9494 5.9494 6.2062 6.2062 6.4657 6.4657 6.7676 6.7676 7.0109 7.0109 7.8861 7.8861 7.9337 7.9337 8.2126 8.2126 8.3803 8.3803 8.8555 8.8555 8.8758 8.8758 11.2515 11.2515 11.7440 11.7440 11.8578 11.8578 12.6734 12.6734 13.9511 13.9511 14.0963 14.0963 15.0632 15.0632 16.2731 16.2731 16.3961 16.3961 18.1486 18.1487 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 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5171 ( 5944 PWs) bands (ev): -42.2070 -42.2070 -18.9081 -18.9081 -18.2639 -18.2639 -18.2454 -18.2454 5.2717 5.2717 5.2844 5.2844 5.5036 5.5036 5.7994 5.7994 5.8851 5.8851 6.2074 6.2074 6.4840 6.4840 6.8226 6.8226 7.0899 7.0899 7.9091 7.9091 7.9317 7.9317 8.2553 8.2553 8.5548 8.5548 8.9807 8.9807 9.0743 9.0743 12.2049 12.2049 12.2382 12.2382 12.4584 12.4584 12.8350 12.8350 13.1150 13.1150 13.4902 13.4902 13.8646 13.8646 16.3200 16.3200 16.3849 16.3849 17.7906 17.7906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.9826 ev ! total energy = -415.06243969 Ry Harris-Foulkes estimate = -415.06243969 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -44.68490740 Ry hartree contribution = 65.16445967 Ry xc contribution = -101.44225912 Ry ewald contribution = -334.09949111 Ry smearing contrib. (-TS) = -0.00024174 Ry convergence has been achieved in 13 iterations Writing output data file TiCdHg2.save init_run : 2.01s CPU 2.35s WALL ( 1 calls) electrons : 97.90s CPU 105.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 1.69s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 84.03s CPU 86.43s WALL ( 14 calls) sum_band : 12.28s CPU 13.20s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.09s CPU 0.09s WALL ( 14 calls) newd : 1.46s CPU 2.41s WALL ( 14 calls) mix_rho : 0.06s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.28s WALL ( 1160 calls) cegterg : 80.19s CPU 81.14s WALL ( 560 calls) Called by sum_band: sum_band:bec : 1.83s CPU 1.81s WALL ( 560 calls) addusdens : 0.93s CPU 1.76s WALL ( 14 calls) Called by *egterg: h_psi : 51.37s CPU 52.19s WALL ( 2792 calls) s_psi : 2.35s CPU 2.41s WALL ( 2792 calls) g_psi : 0.16s CPU 0.13s WALL ( 2192 calls) cdiaghg : 18.48s CPU 18.63s WALL ( 2712 calls) cegterg:over : 2.97s CPU 2.98s WALL ( 2192 calls) cegterg:upda : 2.64s CPU 2.61s WALL ( 2192 calls) cegterg:last : 0.96s CPU 1.01s WALL ( 619 calls) cdiaghg:chol : 1.14s CPU 1.09s WALL ( 2712 calls) cdiaghg:inve : 0.70s CPU 0.69s WALL ( 2712 calls) cdiaghg:para : 1.15s CPU 1.15s WALL ( 5424 calls) Called by h_psi: h_psi:vloc : 45.06s CPU 45.78s WALL ( 2792 calls) h_psi:vnl : 6.13s CPU 6.20s WALL ( 2792 calls) add_vuspsi : 3.30s CPU 3.19s WALL ( 2792 calls) General routines calbec : 3.71s CPU 3.89s WALL ( 3352 calls) fft : 0.23s CPU 0.22s WALL ( 428 calls) ffts : 0.02s CPU 0.03s WALL ( 112 calls) fftw : 49.07s CPU 49.64s WALL ( 449900 calls) interpolate : 0.08s CPU 0.08s WALL ( 112 calls) Parallel routines fft_scatter : 16.93s CPU 17.24s WALL ( 450440 calls) PWSCF : 1m44.18s CPU 1m57.61s WALL This run was terminated on: 16:47:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=