Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:11: 9 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 46 29 8 3033 1512 224 Max 47 30 9 3043 1534 229 Sum 3377 2121 593 218897 109725 16325 bravais-lattice index = 14 lattice parameter (alat) = 8.2827 a.u. unit-cell volume = 2296.7763 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.282669 celldm(2)= 1.947753 celldm(3)= 2.099795 celldm(4)= 0.152399 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 1.947753 0.000000 ) a(3) = ( 0.000000 0.320007 2.075267 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.513412 -0.079168 ) b(3) = ( 0.000000 0.000000 0.481866 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 S 6.00 32.06500 S( 1.00) H 1.00 1.00790 H( 1.00) F 7.00 18.99840 F( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 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 ) ( 0.9738763 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9738763 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1606219), wk = 0.0370370 k( 3) = ( 0.0000000 0.1711374 -0.0263895), wk = 0.0370370 k( 4) = ( 0.0000000 0.1711374 0.1342324), wk = 0.0370370 k( 5) = ( 0.0000000 0.1711374 -0.1870114), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 7) = ( 0.1666667 -0.0000000 0.1606219), wk = 0.0740741 k( 8) = ( 0.1666667 0.1711374 -0.0263895), wk = 0.0740741 k( 9) = ( 0.1666667 0.1711374 0.1342324), wk = 0.0740741 k( 10) = ( 0.1666667 0.1711374 -0.1870114), wk = 0.0740741 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.1606219), wk = 0.0740741 k( 13) = ( 0.3333333 0.1711374 -0.0263895), wk = 0.0740741 k( 14) = ( 0.3333333 0.1711374 0.1342324), wk = 0.0740741 k( 15) = ( 0.3333333 0.1711374 -0.1870114), wk = 0.0740741 k( 16) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 17) = ( -0.5000000 0.0000000 0.1606219), wk = 0.0370370 k( 18) = ( -0.5000000 0.1711374 -0.0263895), wk = 0.0370370 k( 19) = ( -0.5000000 0.1711374 0.1342324), wk = 0.0370370 k( 20) = ( -0.5000000 0.1711374 -0.1870114), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 7) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 9) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 10) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 16) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 17) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 18) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 19) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 20) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 218897 G-vectors FFT dimensions: ( 48, 96, 100) Smooth grid: 109725 G-vectors FFT dimensions: ( 40, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 392, 124) NL pseudopotentials 1.17 Mb ( 196, 392) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 3034) G-vector shells 0.02 Mb ( 2933) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.97 Mb ( 392, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.48 Mb ( 392, 2, 124) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 103.99920, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 72.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 25.1 secs total energy = -534.44767594 Ry Harris-Foulkes estimate = -535.24757661 Ry estimated scf accuracy < 1.34995036 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 2.6 total cpu time spent up to now is 40.3 secs total energy = -534.67042833 Ry Harris-Foulkes estimate = -535.09041822 Ry estimated scf accuracy < 0.77182490 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 3.0 total cpu time spent up to now is 55.5 secs total energy = -534.86389222 Ry Harris-Foulkes estimate = -534.87957272 Ry estimated scf accuracy < 0.03701885 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-05, avg # of iterations = 7.0 total cpu time spent up to now is 75.8 secs total energy = -534.87133387 Ry Harris-Foulkes estimate = -534.87170522 Ry estimated scf accuracy < 0.00119225 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.3 total cpu time spent up to now is 91.6 secs total energy = -534.87158913 Ry Harris-Foulkes estimate = -534.87159502 Ry estimated scf accuracy < 0.00003626 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 2.8 total cpu time spent up to now is 106.9 secs total energy = -534.87159892 Ry Harris-Foulkes estimate = -534.87160241 Ry estimated scf accuracy < 0.00000718 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 121.4 secs total energy = -534.87160071 Ry Harris-Foulkes estimate = -534.87160208 Ry estimated scf accuracy < 0.00000356 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 133.9 secs total energy = -534.87160147 Ry Harris-Foulkes estimate = -534.87160151 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.8 total cpu time spent up to now is 148.7 secs total energy = -534.87160151 Ry Harris-Foulkes estimate = -534.87160153 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-11, avg # of iterations = 2.0 total cpu time spent up to now is 162.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13727 PWs) bands (ev): -24.9244 -24.9244 -24.8501 -24.8501 -24.8494 -24.8494 -24.8272 -24.8272 -23.8215 -23.8215 -23.8053 -23.8053 -23.7894 -23.7894 -23.7857 -23.7857 -12.1739 -12.1739 -12.0076 -12.0076 -12.0029 -12.0029 -11.9948 -11.9948 -8.7710 -8.7710 -8.6940 -8.6940 -8.6045 -8.6045 -8.5081 -8.5081 -6.5553 -6.5553 -6.4900 -6.4900 -6.4835 -6.4835 -6.4141 -6.4141 -6.3099 -6.3099 -6.1641 -6.1641 -6.1233 -6.1233 -6.1013 -6.1013 -5.2475 -5.2475 -5.1583 -5.1583 -4.9250 -4.9250 -4.8499 -4.8499 -4.2635 -4.2635 -4.1961 -4.1961 -4.1241 -4.1241 -4.1108 -4.1108 -3.9453 -3.9453 -3.8228 -3.8228 -3.7254 -3.7254 -3.5383 -3.5383 -3.5033 -3.5033 -3.4964 -3.4964 -3.4368 -3.4368 -3.3884 -3.3884 -2.3972 -2.3972 -1.8802 -1.8802 -1.7737 -1.7737 -1.7179 -1.7179 0.0947 0.0947 0.3292 0.3292 0.5744 0.5744 0.5931 0.5931 0.6656 0.6656 0.8242 0.8242 0.9294 0.9294 0.9817 0.9817 5.4920 5.4920 5.6657 5.6657 5.9166 5.9166 6.0121 6.0121 6.2607 6.2607 6.5051 6.5051 6.9723 6.9723 7.2863 7.2863 7.3028 7.3028 7.3147 7.3147 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1606 ( 13726 PWs) bands (ev): -24.9244 -24.9244 -24.8501 -24.8501 -24.8494 -24.8494 -24.8272 -24.8272 -23.8215 -23.8215 -23.8053 -23.8053 -23.7894 -23.7894 -23.7857 -23.7857 -12.1537 -12.1537 -12.0256 -12.0256 -12.0064 -12.0064 -11.9963 -11.9963 -8.7320 -8.7320 -8.6469 -8.6469 -8.6446 -8.6446 -8.5525 -8.5525 -6.5584 -6.5584 -6.4899 -6.4899 -6.4825 -6.4825 -6.4141 -6.4141 -6.2951 -6.2951 -6.1783 -6.1783 -6.1185 -6.1185 -6.0988 -6.0988 -5.2144 -5.2144 -5.1908 -5.1908 -4.9467 -4.9467 -4.8596 -4.8596 -4.2702 -4.2702 -4.1948 -4.1948 -4.1109 -4.1109 -4.1103 -4.1103 -3.8978 -3.8978 -3.7682 -3.7682 -3.7443 -3.7443 -3.5406 -3.5406 -3.5166 -3.5166 -3.5056 -3.5056 -3.4923 -3.4923 -3.3973 -3.3973 -2.3596 -2.3596 -1.9271 -1.9271 -1.7371 -1.7371 -1.7194 -1.7194 0.0739 0.0739 0.3736 0.3736 0.5789 0.5789 0.6134 0.6134 0.6331 0.6331 0.8208 0.8208 0.9274 0.9274 0.9812 0.9812 5.5208 5.5208 5.6785 5.6785 5.8904 5.8904 5.9159 5.9159 5.9626 5.9626 6.9458 6.9458 7.0102 7.0102 7.2167 7.2167 7.3143 7.3143 7.3674 7.3674 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1711-0.0264 ( 13716 PWs) bands (ev): -24.9118 -24.9118 -24.8812 -24.8812 -24.8315 -24.8315 -24.8270 -24.8270 -23.8137 -23.8137 -23.7999 -23.7999 -23.7980 -23.7980 -23.7899 -23.7899 -12.1416 -12.1416 -12.0673 -12.0673 -11.9927 -11.9927 -11.9798 -11.9798 -8.7523 -8.7523 -8.7138 -8.7138 -8.5804 -8.5804 -8.5323 -8.5323 -6.5363 -6.5363 -6.5013 -6.5013 -6.4694 -6.4694 -6.4353 -6.4353 -6.2540 -6.2540 -6.1557 -6.1557 -6.1510 -6.1510 -6.1263 -6.1263 -5.2305 -5.2305 -5.1886 -5.1886 -4.8905 -4.8905 -4.8543 -4.8543 -4.2583 -4.2583 -4.2231 -4.2231 -4.1179 -4.1179 -4.1118 -4.1118 -3.9283 -3.9283 -3.8664 -3.8664 -3.6753 -3.6753 -3.5662 -3.5662 -3.5359 -3.5359 -3.5246 -3.5246 -3.4147 -3.4147 -3.3880 -3.3880 -2.2960 -2.2960 -2.0708 -2.0708 -1.6861 -1.6861 -1.6812 -1.6812 0.1577 0.1577 0.2860 0.2860 0.5963 0.5963 0.6579 0.6579 0.6989 0.6989 0.7688 0.7688 0.8633 0.8633 0.9057 0.9057 5.6342 5.6342 5.7641 5.7641 6.0292 6.0292 6.0489 6.0489 6.4322 6.4322 6.6601 6.6601 6.9097 6.9097 6.9957 6.9957 7.0165 7.0165 7.2211 7.2211 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1711 0.1342 ( 13741 PWs) bands (ev): -24.9118 -24.9118 -24.8812 -24.8812 -24.8316 -24.8316 -24.8271 -24.8271 -23.8137 -23.8137 -23.8000 -23.8000 -23.7980 -23.7980 -23.7899 -23.7899 -12.1250 -12.1250 -12.0567 -12.0567 -12.0113 -12.0113 -11.9912 -11.9912 -8.7203 -8.7203 -8.6586 -8.6586 -8.6122 -8.6122 -8.5860 -8.5860 -6.5391 -6.5391 -6.5038 -6.5038 -6.4690 -6.4690 -6.4346 -6.4346 -6.2549 -6.2549 -6.1580 -6.1580 -6.1461 -6.1461 -6.1174 -6.1174 -5.2349 -5.2349 -5.1601 -5.1601 -4.9674 -4.9674 -4.8343 -4.8343 -4.2617 -4.2617 -4.2224 -4.2224 -4.1135 -4.1135 -4.1086 -4.1086 -3.9340 -3.9340 -3.7484 -3.7484 -3.6480 -3.6480 -3.6274 -3.6274 -3.5446 -3.5446 -3.5264 -3.5264 -3.4548 -3.4548 -3.4150 -3.4150 -2.2475 -2.2475 -2.0936 -2.0936 -1.7147 -1.7147 -1.6568 -1.6568 0.1569 0.1569 0.2861 0.2861 0.6186 0.6186 0.6610 0.6610 0.6988 0.6988 0.7582 0.7582 0.8535 0.8535 0.9125 0.9125 5.6804 5.6804 5.7439 5.7439 5.9950 5.9950 6.0066 6.0066 6.1683 6.1683 6.7456 6.7456 6.9276 6.9276 7.0652 7.0652 7.2480 7.2480 7.3442 7.3442 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1711-0.1870 ( 13721 PWs) bands (ev): -24.9118 -24.9118 -24.8812 -24.8812 -24.8316 -24.8316 -24.8271 -24.8271 -23.8137 -23.8137 -23.8000 -23.8000 -23.7980 -23.7980 -23.7898 -23.7898 -12.1234 -12.1234 -12.0578 -12.0578 -12.0128 -12.0128 -11.9901 -11.9901 -8.6994 -8.6994 -8.6768 -8.6768 -8.6337 -8.6337 -8.5672 -8.5672 -6.5397 -6.5397 -6.5020 -6.5020 -6.4676 -6.4676 -6.4362 -6.4362 -6.2406 -6.2406 -6.1639 -6.1639 -6.1601 -6.1601 -6.1132 -6.1132 -5.2257 -5.2257 -5.1777 -5.1777 -4.9200 -4.9200 -4.8755 -4.8755 -4.2594 -4.2594 -4.2223 -4.2223 -4.1152 -4.1152 -4.1110 -4.1110 -3.8657 -3.8657 -3.7808 -3.7808 -3.7700 -3.7700 -3.5474 -3.5474 -3.5318 -3.5318 -3.5254 -3.5254 -3.4638 -3.4638 -3.4085 -3.4085 -2.2855 -2.2855 -2.0352 -2.0352 -1.7020 -1.7020 -1.6901 -1.6901 0.1304 0.1304 0.3325 0.3325 0.6193 0.6193 0.6312 0.6312 0.7033 0.7033 0.7605 0.7605 0.8640 0.8640 0.9037 0.9037 5.6510 5.6510 5.7764 5.7764 5.9787 5.9787 6.0167 6.0167 6.1544 6.1544 6.8334 6.8334 6.9342 6.9342 7.0720 7.0720 7.0777 7.0777 7.4494 7.4494 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 13739 PWs) bands (ev): -24.9125 -24.9125 -24.8472 -24.8472 -24.8426 -24.8426 -24.8236 -24.8236 -23.8254 -23.8254 -23.8123 -23.8123 -23.7966 -23.7966 -23.7918 -23.7918 -12.1458 -12.1458 -12.0028 -12.0028 -11.9857 -11.9857 -11.9798 -11.9798 -8.8130 -8.8130 -8.6699 -8.6699 -8.6158 -8.6158 -8.5629 -8.5629 -6.5864 -6.5864 -6.5283 -6.5283 -6.4660 -6.4660 -6.4093 -6.4093 -6.3583 -6.3583 -6.2092 -6.2092 -6.1281 -6.1281 -6.1111 -6.1111 -5.2695 -5.2695 -5.1890 -5.1890 -4.9511 -4.9511 -4.8909 -4.8909 -4.1786 -4.1786 -4.1244 -4.1244 -4.0894 -4.0894 -4.0286 -4.0286 -3.9444 -3.9444 -3.7949 -3.7949 -3.7174 -3.7174 -3.5775 -3.5775 -3.5614 -3.5614 -3.5014 -3.5014 -3.4565 -3.4565 -3.4193 -3.4193 -2.3640 -2.3640 -1.8677 -1.8677 -1.7748 -1.7748 -1.7275 -1.7275 0.0810 0.0810 0.2955 0.2955 0.4373 0.4373 0.5011 0.5011 0.6323 0.6323 0.7382 0.7382 0.9354 0.9354 0.9680 0.9680 5.8437 5.8437 5.8648 5.8648 6.0227 6.0227 6.2865 6.2865 6.4538 6.4538 6.5564 6.5564 7.0188 7.0188 7.0634 7.0634 7.3617 7.3617 7.4894 7.4894 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1606 ( 13722 PWs) bands (ev): -24.9124 -24.9124 -24.8472 -24.8472 -24.8426 -24.8426 -24.8236 -24.8236 -23.8254 -23.8254 -23.8123 -23.8123 -23.7966 -23.7966 -23.7918 -23.7918 -12.1282 -12.1282 -12.0177 -12.0177 -11.9890 -11.9890 -11.9814 -11.9814 -8.7617 -8.7617 -8.6674 -8.6674 -8.6387 -8.6387 -8.5937 -8.5937 -6.5882 -6.5882 -6.5273 -6.5273 -6.4685 -6.4685 -6.4097 -6.4097 -6.3387 -6.3387 -6.2227 -6.2227 -6.1275 -6.1275 -6.1043 -6.1043 -5.2481 -5.2481 -5.2179 -5.2179 -4.9716 -4.9716 -4.8872 -4.8872 -4.1830 -4.1830 -4.1254 -4.1254 -4.0777 -4.0777 -4.0310 -4.0310 -3.8869 -3.8869 -3.7857 -3.7857 -3.7420 -3.7420 -3.5815 -3.5815 -3.5580 -3.5580 -3.5049 -3.5049 -3.4954 -3.4954 -3.4301 -3.4301 -2.3184 -2.3184 -1.9166 -1.9166 -1.7567 -1.7567 -1.7190 -1.7190 0.0683 0.0683 0.3353 0.3353 0.4469 0.4469 0.5050 0.5050 0.6162 0.6162 0.7417 0.7417 0.9255 0.9255 0.9610 0.9610 5.8537 5.8537 5.9005 5.9005 6.0095 6.0095 6.1185 6.1185 6.2686 6.2686 6.7362 6.7362 6.9986 6.9986 7.1853 7.1853 7.4643 7.4643 7.5419 7.5419 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1711-0.0264 ( 13730 PWs) bands (ev): -24.9010 -24.9010 -24.8734 -24.8734 -24.8282 -24.8282 -24.8236 -24.8236 -23.8185 -23.8185 -23.8084 -23.8084 -23.8024 -23.8024 -23.7964 -23.7964 -12.1156 -12.1156 -12.0472 -12.0472 -11.9841 -11.9841 -11.9691 -11.9691 -8.7815 -8.7815 -8.7130 -8.7130 -8.5961 -8.5961 -8.5716 -8.5716 -6.5622 -6.5622 -6.5272 -6.5272 -6.4690 -6.4690 -6.4359 -6.4359 -6.2964 -6.2964 -6.2038 -6.2038 -6.1611 -6.1611 -6.1383 -6.1383 -5.2508 -5.2508 -5.2104 -5.2104 -4.9284 -4.9284 -4.8972 -4.8972 -4.1789 -4.1789 -4.1520 -4.1520 -4.0727 -4.0727 -4.0417 -4.0417 -3.9181 -3.9181 -3.8440 -3.8440 -3.6661 -3.6661 -3.5810 -3.5810 -3.5505 -3.5505 -3.5352 -3.5352 -3.4568 -3.4568 -3.4326 -3.4326 -2.2694 -2.2694 -2.0525 -2.0525 -1.7008 -1.7008 -1.6895 -1.6895 0.1652 0.1652 0.3172 0.3172 0.4255 0.4255 0.5202 0.5202 0.6346 0.6346 0.6604 0.6604 0.8928 0.8928 0.9129 0.9129 5.9269 5.9269 6.0074 6.0074 6.2074 6.2074 6.3698 6.3698 6.5828 6.5828 6.6331 6.6331 6.8674 6.8674 7.0324 7.0324 7.1042 7.1042 7.2878 7.2878 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1711 0.1342 ( 13704 PWs) bands (ev): -24.9010 -24.9010 -24.8733 -24.8733 -24.8282 -24.8282 -24.8237 -24.8237 -23.8185 -23.8185 -23.8084 -23.8084 -23.8024 -23.8024 -23.7964 -23.7964 -12.1013 -12.1013 -12.0387 -12.0387 -11.9998 -11.9998 -11.9784 -11.9784 -8.7354 -8.7354 -8.6835 -8.6835 -8.6366 -8.6366 -8.6064 -8.6064 -6.5636 -6.5636 -6.5271 -6.5271 -6.4724 -6.4724 -6.4360 -6.4360 -6.2897 -6.2897 -6.1961 -6.1961 -6.1637 -6.1637 -6.1357 -6.1357 -5.2566 -5.2566 -5.1939 -5.1939 -4.9914 -4.9914 -4.8705 -4.8705 -4.1809 -4.1809 -4.1536 -4.1536 -4.0658 -4.0658 -4.0452 -4.0452 -3.9149 -3.9149 -3.7480 -3.7480 -3.6589 -3.6589 -3.6367 -3.6367 -3.5598 -3.5598 -3.5422 -3.5422 -3.4805 -3.4805 -3.4466 -3.4466 -2.2146 -2.2146 -2.0731 -2.0731 -1.7357 -1.7357 -1.6691 -1.6691 0.1674 0.1674 0.3201 0.3201 0.4491 0.4491 0.5174 0.5174 0.6293 0.6293 0.6514 0.6514 0.8890 0.8890 0.9177 0.9177 5.9411 5.9411 6.0327 6.0327 6.2151 6.2151 6.2275 6.2275 6.3470 6.3470 6.6683 6.6683 6.9592 6.9592 7.0888 7.0888 7.2608 7.2608 7.3980 7.3980 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1711-0.1870 ( 13715 PWs) bands (ev): -24.9010 -24.9010 -24.8734 -24.8734 -24.8282 -24.8282 -24.8237 -24.8237 -23.8185 -23.8185 -23.8084 -23.8084 -23.8024 -23.8024 -23.7964 -23.7964 -12.1000 -12.1000 -12.0398 -12.0398 -12.0004 -12.0004 -11.9782 -11.9782 -8.7361 -8.7361 -8.6736 -8.6736 -8.6468 -8.6468 -8.6057 -8.6057 -6.5643 -6.5643 -6.5262 -6.5262 -6.4706 -6.4706 -6.4368 -6.4368 -6.2759 -6.2759 -6.2117 -6.2117 -6.1719 -6.1719 -6.1270 -6.1270 -5.2507 -5.2507 -5.2068 -5.2068 -4.9462 -4.9462 -4.9103 -4.9103 -4.1796 -4.1796 -4.1529 -4.1529 -4.0715 -4.0715 -4.0439 -4.0439 -3.8578 -3.8578 -3.7739 -3.7739 -3.7589 -3.7589 -3.5702 -3.5702 -3.5501 -3.5501 -3.5387 -3.5387 -3.4874 -3.4874 -3.4467 -3.4467 -2.2525 -2.2525 -2.0144 -2.0144 -1.7170 -1.7170 -1.7090 -1.7090 0.1498 0.1498 0.3574 0.3574 0.4424 0.4424 0.5141 0.5141 0.6319 0.6319 0.6491 0.6491 0.8885 0.8885 0.9087 0.9087 5.9516 5.9516 6.0166 6.0166 6.1933 6.1933 6.2269 6.2269 6.3500 6.3500 6.7109 6.7109 6.9366 6.9366 7.1270 7.1270 7.2379 7.2379 7.4217 7.4217 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 13700 PWs) bands (ev): -24.8842 -24.8842 -24.8453 -24.8453 -24.8278 -24.8278 -24.8172 -24.8172 -23.8330 -23.8330 -23.8266 -23.8266 -23.8103 -23.8103 -23.8054 -23.8054 -12.0805 -12.0805 -11.9978 -11.9978 -11.9534 -11.9534 -11.9499 -11.9499 -8.8439 -8.8439 -8.6884 -8.6884 -8.6577 -8.6577 -8.6377 -8.6377 -6.6168 -6.6168 -6.5903 -6.5903 -6.5056 -6.5056 -6.4494 -6.4494 -6.3737 -6.3737 -6.3008 -6.3008 -6.1404 -6.1404 -6.1233 -6.1233 -5.3036 -5.3036 -5.2575 -5.2575 -4.9946 -4.9946 -4.9632 -4.9632 -4.0265 -4.0265 -4.0038 -4.0038 -3.9861 -3.9861 -3.9799 -3.9799 -3.8958 -3.8958 -3.7204 -3.7204 -3.7054 -3.7054 -3.6693 -3.6693 -3.5928 -3.5928 -3.5232 -3.5232 -3.5052 -3.5052 -3.4773 -3.4773 -2.2557 -2.2557 -1.8687 -1.8687 -1.8228 -1.8228 -1.7333 -1.7333 0.0135 0.0135 0.1403 0.1403 0.2639 0.2639 0.3590 0.3590 0.5640 0.5640 0.7320 0.7320 0.8612 0.8612 0.9416 0.9416 6.0263 6.0263 6.0376 6.0376 6.4756 6.4756 6.5544 6.5544 6.7689 6.7689 6.9154 6.9154 7.0788 7.0788 7.2973 7.2973 7.4597 7.4597 7.5831 7.5831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1606 ( 13692 PWs) bands (ev): -24.8841 -24.8841 -24.8453 -24.8453 -24.8279 -24.8279 -24.8172 -24.8172 -23.8330 -23.8330 -23.8266 -23.8266 -23.8103 -23.8103 -23.8054 -23.8054 -12.0702 -12.0702 -12.0062 -12.0062 -11.9550 -11.9550 -11.9513 -11.9513 -8.7975 -8.7975 -8.7020 -8.7020 -8.6778 -8.6778 -8.6526 -8.6526 -6.6181 -6.6181 -6.5875 -6.5875 -6.4987 -6.4987 -6.4560 -6.4560 -6.3635 -6.3635 -6.2999 -6.2999 -6.1426 -6.1426 -6.1198 -6.1198 -5.3062 -5.3062 -5.2780 -5.2780 -4.9994 -4.9994 -4.9450 -4.9450 -4.0295 -4.0295 -4.0177 -4.0177 -3.9953 -3.9953 -3.9752 -3.9752 -3.8369 -3.8369 -3.7572 -3.7572 -3.7190 -3.7190 -3.6611 -3.6611 -3.5793 -3.5793 -3.5533 -3.5533 -3.5113 -3.5113 -3.4777 -3.4777 -2.1994 -2.1994 -1.8861 -1.8861 -1.8271 -1.8271 -1.7408 -1.7408 0.0152 0.0152 0.1634 0.1634 0.2747 0.2747 0.3573 0.3573 0.5502 0.5502 0.7363 0.7363 0.8516 0.8516 0.9342 0.9342 6.0304 6.0304 6.0598 6.0598 6.4339 6.4339 6.5970 6.5970 6.6457 6.6457 6.7642 6.7642 7.0535 7.0535 7.3781 7.3781 7.4627 7.4627 7.5968 7.5968 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1711-0.0264 ( 13710 PWs) bands (ev): -24.8762 -24.8762 -24.8580 -24.8580 -24.8224 -24.8224 -24.8181 -24.8181 -23.8282 -23.8282 -23.8237 -23.8237 -23.8134 -23.8134 -23.8097 -23.8097 -12.0564 -12.0564 -12.0075 -12.0075 -11.9687 -11.9687 -11.9508 -11.9508 -8.8109 -8.8109 -8.7380 -8.7380 -8.6444 -8.6444 -8.6333 -8.6333 -6.6090 -6.6090 -6.5907 -6.5907 -6.4743 -6.4743 -6.4392 -6.4392 -6.3503 -6.3503 -6.2893 -6.2893 -6.1962 -6.1962 -6.1729 -6.1729 -5.2859 -5.2859 -5.2589 -5.2589 -4.9930 -4.9930 -4.9741 -4.9741 -4.0326 -4.0326 -4.0150 -4.0150 -3.9665 -3.9665 -3.9476 -3.9476 -3.8734 -3.8734 -3.8027 -3.8027 -3.6601 -3.6601 -3.6287 -3.6287 -3.5836 -3.5836 -3.5466 -3.5466 -3.5258 -3.5258 -3.4898 -3.4898 -2.1778 -2.1778 -1.9992 -1.9992 -1.7743 -1.7743 -1.7270 -1.7270 0.1226 0.1226 0.1947 0.1947 0.3199 0.3199 0.3813 0.3813 0.4874 0.4874 0.5801 0.5801 0.8302 0.8302 0.8765 0.8765 6.2287 6.2287 6.3092 6.3092 6.3951 6.3951 6.6468 6.6468 6.7162 6.7162 6.9308 6.9308 7.0893 7.0893 7.1961 7.1961 7.4606 7.4606 7.5392 7.5392 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1711 0.1342 ( 13701 PWs) bands (ev): -24.8762 -24.8762 -24.8579 -24.8579 -24.8225 -24.8225 -24.8181 -24.8181 -23.8282 -23.8282 -23.8237 -23.8237 -23.8134 -23.8134 -23.8097 -23.8097 -12.0484 -12.0484 -12.0058 -12.0058 -11.9748 -11.9748 -11.9554 -11.9554 -8.7675 -8.7675 -8.7227 -8.7227 -8.6860 -8.6860 -8.6525 -8.6525 -6.6093 -6.6093 -6.5894 -6.5894 -6.4800 -6.4800 -6.4403 -6.4403 -6.3333 -6.3333 -6.2757 -6.2757 -6.2016 -6.2016 -6.1779 -6.1779 -5.2987 -5.2987 -5.2639 -5.2639 -5.0188 -5.0188 -4.9445 -4.9445 -4.0402 -4.0402 -4.0315 -4.0315 -3.9672 -3.9672 -3.9479 -3.9479 -3.8520 -3.8520 -3.7382 -3.7382 -3.7018 -3.7018 -3.6544 -3.6544 -3.5936 -3.5936 -3.5460 -3.5460 -3.5257 -3.5257 -3.4933 -3.4933 -2.1151 -2.1151 -2.0074 -2.0074 -1.8000 -1.8000 -1.7303 -1.7303 0.1292 0.1292 0.2090 0.2090 0.3348 0.3348 0.3733 0.3733 0.4824 0.4824 0.5673 0.5673 0.8232 0.8232 0.8764 0.8764 6.1776 6.1776 6.3277 6.3277 6.4156 6.4156 6.5053 6.5053 6.7124 6.7124 6.9399 6.9399 7.0173 7.0173 7.2839 7.2839 7.4432 7.4432 7.5792 7.5792 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1711-0.1870 ( 13695 PWs) bands (ev): -24.8762 -24.8762 -24.8579 -24.8579 -24.8225 -24.8225 -24.8181 -24.8181 -23.8282 -23.8282 -23.8237 -23.8237 -23.8134 -23.8134 -23.8097 -23.8097 -12.0474 -12.0474 -12.0065 -12.0065 -11.9741 -11.9741 -11.9563 -11.9563 -8.7735 -8.7735 -8.7072 -8.7072 -8.6773 -8.6773 -8.6709 -8.6709 -6.6101 -6.6101 -6.5874 -6.5874 -6.4767 -6.4767 -6.4414 -6.4414 -6.3325 -6.3325 -6.2846 -6.2846 -6.2049 -6.2049 -6.1701 -6.1701 -5.2972 -5.2972 -5.2688 -5.2688 -4.9895 -4.9895 -4.9696 -4.9696 -4.0435 -4.0435 -4.0212 -4.0212 -3.9691 -3.9691 -3.9522 -3.9522 -3.8153 -3.8153 -3.7729 -3.7729 -3.7246 -3.7246 -3.6230 -3.6230 -3.5971 -3.5971 -3.5534 -3.5534 -3.5272 -3.5272 -3.4942 -3.4942 -2.1492 -2.1492 -1.9490 -1.9490 -1.8051 -1.8051 -1.7505 -1.7505 0.1283 0.1283 0.2117 0.2117 0.3270 0.3270 0.3806 0.3806 0.4840 0.4840 0.5729 0.5729 0.8233 0.8233 0.8731 0.8731 6.2029 6.2029 6.2329 6.2329 6.3313 6.3313 6.5881 6.5881 6.7256 6.7256 6.9558 6.9558 7.1715 7.1715 7.2692 7.2692 7.4598 7.4598 7.5580 7.5580 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 13678 PWs) bands (ev): -24.8571 -24.8571 -24.8571 -24.8571 -24.8171 -24.8171 -24.8171 -24.8171 -23.8353 -23.8353 -23.8353 -23.8353 -23.8148 -23.8148 -23.8148 -23.8148 -12.0212 -12.0212 -12.0212 -12.0212 -11.9360 -11.9360 -11.9360 -11.9360 -8.8007 -8.8007 -8.8007 -8.8007 -8.6542 -8.6542 -8.6542 -8.6542 -6.6184 -6.6184 -6.6184 -6.6184 -6.5239 -6.5239 -6.5239 -6.5239 -6.3421 -6.3421 -6.3421 -6.3421 -6.1398 -6.1398 -6.1398 -6.1398 -5.3070 -5.3070 -5.3070 -5.3070 -5.0049 -5.0049 -5.0049 -5.0049 -3.9865 -3.9865 -3.9865 -3.9865 -3.9400 -3.9400 -3.9400 -3.9400 -3.8096 -3.8096 -3.8096 -3.8096 -3.6199 -3.6199 -3.6199 -3.6199 -3.5702 -3.5702 -3.5702 -3.5702 -3.5378 -3.5378 -3.5378 -3.5378 -2.0696 -2.0696 -2.0696 -2.0696 -1.7629 -1.7629 -1.7629 -1.7629 0.0257 0.0257 0.0257 0.0257 0.2059 0.2059 0.2059 0.2059 0.6746 0.6746 0.6746 0.6746 0.8724 0.8724 0.8724 0.8724 6.0071 6.0071 6.0071 6.0071 6.7145 6.7145 6.7145 6.7145 6.9787 6.9787 6.9787 6.9787 7.2323 7.2323 7.2323 7.2323 7.5002 7.5002 7.5002 7.5002 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1606 ( 13680 PWs) bands (ev): -24.8570 -24.8570 -24.8570 -24.8570 -24.8171 -24.8171 -24.8171 -24.8171 -23.8353 -23.8353 -23.8353 -23.8353 -23.8148 -23.8148 -23.8148 -23.8148 -12.0203 -12.0203 -12.0203 -12.0203 -11.9371 -11.9371 -11.9370 -11.9370 -8.7780 -8.7780 -8.7780 -8.7780 -8.6786 -8.6786 -8.6786 -8.6786 -6.6144 -6.6144 -6.6142 -6.6142 -6.5268 -6.5268 -6.5265 -6.5265 -6.3350 -6.3350 -6.3350 -6.3350 -6.1414 -6.1414 -6.1411 -6.1411 -5.3222 -5.3222 -5.3217 -5.3217 -4.9907 -4.9907 -4.9902 -4.9902 -4.0040 -4.0040 -4.0035 -4.0035 -3.9491 -3.9491 -3.9488 -3.9488 -3.7632 -3.7632 -3.7627 -3.7627 -3.6589 -3.6589 -3.6581 -3.6581 -3.5788 -3.5788 -3.5777 -3.5777 -3.5313 -3.5313 -3.5303 -3.5303 -2.0231 -2.0231 -2.0227 -2.0227 -1.7931 -1.7931 -1.7928 -1.7928 0.0344 0.0344 0.0344 0.0344 0.2099 0.2099 0.2102 0.2102 0.6641 0.6641 0.6645 0.6645 0.8706 0.8706 0.8708 0.8708 6.0292 6.0292 6.0292 6.0292 6.6324 6.6324 6.6328 6.6328 6.9228 6.9228 6.9232 6.9232 7.1607 7.1607 7.1615 7.1615 7.5998 7.5998 7.6017 7.6017 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1711-0.0264 ( 13722 PWs) bands (ev): -24.8561 -24.8561 -24.8561 -24.8561 -24.8181 -24.8181 -24.8181 -24.8181 -23.8323 -23.8323 -23.8322 -23.8322 -23.8178 -23.8178 -23.8178 -23.8178 -12.0067 -12.0067 -12.0067 -12.0067 -11.9512 -11.9512 -11.9512 -11.9512 -8.7913 -8.7913 -8.7909 -8.7909 -8.6629 -8.6629 -8.6626 -8.6626 -6.6276 -6.6276 -6.6246 -6.6246 -6.4761 -6.4761 -6.4731 -6.4731 -6.3337 -6.3337 -6.3322 -6.3322 -6.2100 -6.2100 -6.2086 -6.2086 -5.2944 -5.2944 -5.2924 -5.2924 -5.0158 -5.0158 -5.0153 -5.0153 -3.9638 -3.9638 -3.9589 -3.9589 -3.9140 -3.9140 -3.9121 -3.9121 -3.8166 -3.8166 -3.8128 -3.8128 -3.6572 -3.6572 -3.6520 -3.6520 -3.5669 -3.5669 -3.5647 -3.5647 -3.5383 -3.5383 -3.5340 -3.5340 -2.0347 -2.0347 -2.0314 -2.0314 -1.8028 -1.8028 -1.8003 -1.8003 0.0954 0.0954 0.1021 0.1021 0.2569 0.2569 0.2570 0.2570 0.5954 0.5954 0.5970 0.5970 0.7723 0.7723 0.7780 0.7780 6.2934 6.2934 6.2954 6.2954 6.6226 6.6226 6.6288 6.6288 6.8328 6.8328 6.8414 6.8414 7.3101 7.3101 7.3219 7.3219 7.5656 7.5656 7.5705 7.5705 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1711 0.1342 ( 13720 PWs) bands (ev): -24.8561 -24.8561 -24.8561 -24.8561 -24.8181 -24.8181 -24.8181 -24.8181 -23.8323 -23.8323 -23.8323 -23.8323 -23.8178 -23.8178 -23.8178 -23.8178 -12.0063 -12.0063 -12.0062 -12.0062 -11.9519 -11.9519 -11.9518 -11.9518 -8.7663 -8.7663 -8.7660 -8.7660 -8.6893 -8.6893 -8.6890 -8.6890 -6.6280 -6.6280 -6.6249 -6.6249 -6.4742 -6.4742 -6.4708 -6.4708 -6.3220 -6.3220 -6.3212 -6.3212 -6.2145 -6.2145 -6.2142 -6.2142 -5.3109 -5.3109 -5.3092 -5.3092 -5.0041 -5.0041 -5.0030 -5.0030 -3.9935 -3.9935 -3.9903 -3.9903 -3.9122 -3.9122 -3.9102 -3.9102 -3.7721 -3.7721 -3.7706 -3.7706 -3.6820 -3.6820 -3.6772 -3.6772 -3.5710 -3.5710 -3.5697 -3.5697 -3.5364 -3.5364 -3.5322 -3.5322 -1.9876 -1.9876 -1.9847 -1.9847 -1.8333 -1.8333 -1.8301 -1.8301 0.1026 0.1026 0.1092 0.1092 0.2603 0.2603 0.2615 0.2615 0.5852 0.5852 0.5859 0.5859 0.7677 0.7677 0.7733 0.7733 6.3031 6.3031 6.3057 6.3057 6.5052 6.5052 6.5103 6.5103 6.8794 6.8794 6.8883 6.8883 7.2766 7.2766 7.2888 7.2888 7.6121 7.6121 7.6168 7.6168 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1711-0.1870 ( 13724 PWs) bands (ev): -24.8561 -24.8561 -24.8561 -24.8561 -24.8182 -24.8182 -24.8181 -24.8181 -23.8323 -23.8323 -23.8323 -23.8323 -23.8178 -23.8178 -23.8178 -23.8178 -12.0058 -12.0058 -12.0058 -12.0058 -11.9523 -11.9523 -11.9523 -11.9523 -8.7643 -8.7643 -8.7640 -8.7640 -8.6914 -8.6914 -8.6911 -8.6911 -6.6260 -6.6260 -6.6229 -6.6229 -6.4769 -6.4769 -6.4736 -6.4736 -6.3237 -6.3237 -6.3225 -6.3225 -6.2130 -6.2130 -6.2122 -6.2122 -5.3111 -5.3111 -5.3098 -5.3098 -5.0028 -5.0028 -5.0012 -5.0012 -3.9845 -3.9845 -3.9813 -3.9813 -3.9156 -3.9156 -3.9138 -3.9138 -3.7686 -3.7686 -3.7658 -3.7658 -3.6910 -3.6910 -3.6885 -3.6885 -3.5674 -3.5674 -3.5653 -3.5653 -3.5410 -3.5410 -3.5381 -3.5381 -1.9910 -1.9910 -1.9876 -1.9876 -1.8303 -1.8303 -1.8276 -1.8276 0.1014 0.1014 0.1079 0.1079 0.2614 0.2614 0.2623 0.2623 0.5868 0.5868 0.5879 0.5879 0.7700 0.7700 0.7757 0.7757 6.2645 6.2645 6.2664 6.2664 6.4907 6.4907 6.4960 6.4960 6.9235 6.9235 6.9340 6.9340 7.3112 7.3112 7.3218 7.3218 7.6142 7.6142 7.6208 7.6208 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.5731 ev ! total energy = -534.87160152 Ry Harris-Foulkes estimate = -534.87160152 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -418.30187493 Ry hartree contribution = 252.07193320 Ry xc contribution = -118.12524330 Ry ewald contribution = -250.51641649 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PHSF2.save init_run : 5.02s CPU 5.16s WALL ( 1 calls) electrons : 153.01s CPU 154.62s WALL ( 1 calls) Called by init_run: wfcinit : 4.36s CPU 4.41s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 132.17s CPU 133.46s WALL ( 10 calls) sum_band : 18.94s CPU 19.21s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.11s WALL ( 11 calls) newd : 1.79s CPU 1.83s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 420 calls) cegterg : 128.33s CPU 129.54s WALL ( 200 calls) Called by sum_band: sum_band:bec : 2.21s CPU 2.19s WALL ( 200 calls) addusdens : 1.14s CPU 1.14s WALL ( 10 calls) Called by *egterg: h_psi : 85.16s CPU 86.27s WALL ( 869 calls) s_psi : 7.44s CPU 7.52s WALL ( 869 calls) g_psi : 0.10s CPU 0.11s WALL ( 649 calls) cdiaghg : 26.78s CPU 26.85s WALL ( 849 calls) cegterg:over : 4.95s CPU 4.99s WALL ( 649 calls) cegterg:upda : 3.54s CPU 3.52s WALL ( 649 calls) cegterg:last : 1.26s CPU 1.33s WALL ( 200 calls) cdiaghg:chol : 1.12s CPU 1.12s WALL ( 849 calls) cdiaghg:inve : 0.81s CPU 0.84s WALL ( 849 calls) cdiaghg:para : 1.88s CPU 1.86s WALL ( 1698 calls) Called by h_psi: h_psi:vloc : 71.40s CPU 72.49s WALL ( 869 calls) h_psi:vnl : 13.59s CPU 13.61s WALL ( 869 calls) add_vuspsi : 6.94s CPU 6.93s WALL ( 869 calls) General routines calbec : 8.94s CPU 9.00s WALL ( 1069 calls) fft : 0.25s CPU 0.26s WALL ( 325 calls) ffts : 0.06s CPU 0.05s WALL ( 84 calls) fftw : 80.83s CPU 82.07s WALL ( 329980 calls) interpolate : 0.10s CPU 0.11s WALL ( 84 calls) Parallel routines fft_scatter : 51.09s CPU 51.51s WALL ( 330389 calls) PWSCF : 2m47.24s CPU 2m50.91s WALL This run was terminated on: 17:14: 0 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=