Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:28:18 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 64 39 10 3965 1911 270 Max 65 40 11 3972 1936 279 Sum 4633 2869 781 285671 138459 19839 bravais-lattice index = 14 lattice parameter (alat) = 10.3859 a.u. unit-cell volume = 2899.7261 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.385934 celldm(2)= 1.669396 celldm(3)= 1.721980 celldm(4)= 0.435074 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 1.669396 0.000000 ) a(3) = ( 0.000000 0.749188 1.550461 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.599019 -0.289448 ) b(3) = ( 0.000000 0.000000 0.644969 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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. # 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 O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Cl 7.00 35.45300 Cl( 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 ) ( -0.8346980 ) ( 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 ) ( -0.8346980 ) ( 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2149898), wk = 0.0444444 k( 3) = ( 0.0000000 0.1996730 -0.0964827), wk = 0.0444444 k( 4) = ( 0.0000000 0.1996730 0.1185071), wk = 0.0444444 k( 5) = ( 0.0000000 0.1996730 -0.3114725), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.2149898), wk = 0.0888889 k( 8) = ( 0.2000000 0.1996730 -0.0964827), wk = 0.0888889 k( 9) = ( 0.2000000 0.1996730 0.1185071), wk = 0.0888889 k( 10) = ( 0.2000000 0.1996730 -0.3114725), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.2149898), wk = 0.0888889 k( 13) = ( 0.4000000 0.1996730 -0.0964827), wk = 0.0888889 k( 14) = ( 0.4000000 0.1996730 0.1185071), wk = 0.0888889 k( 15) = ( 0.4000000 0.1996730 -0.3114725), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 9) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 10) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 14) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 15) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 285671 G-vectors FFT dimensions: ( 60, 100, 108) Smooth grid: 138459 G-vectors FFT dimensions: ( 48, 80, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.16 Mb ( 494, 154) NL pseudopotentials 1.96 Mb ( 247, 520) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.03 Mb ( 3967) G-vector shells 0.03 Mb ( 3967) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.64 Mb ( 494, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 2.44 Mb ( 520, 2, 154) Arrays for rho mixing 1.46 Mb ( 12000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.99931, renormalised to 128.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 76.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 36.0 secs total energy = -657.11460477 Ry Harris-Foulkes estimate = -659.24440318 Ry estimated scf accuracy < 2.85499359 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 4.5 total cpu time spent up to now is 61.0 secs total energy = -657.12550385 Ry Harris-Foulkes estimate = -659.69545563 Ry estimated scf accuracy < 5.97199997 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 3.3 total cpu time spent up to now is 82.8 secs total energy = -658.41260275 Ry Harris-Foulkes estimate = -658.48177710 Ry estimated scf accuracy < 0.16988090 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 3.9 total cpu time spent up to now is 103.7 secs total energy = -658.43593188 Ry Harris-Foulkes estimate = -658.44695948 Ry estimated scf accuracy < 0.02516428 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 6.7 total cpu time spent up to now is 128.2 secs total energy = -658.44067665 Ry Harris-Foulkes estimate = -658.44131112 Ry estimated scf accuracy < 0.00128026 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.9 total cpu time spent up to now is 157.0 secs total energy = -658.44102028 Ry Harris-Foulkes estimate = -658.44129094 Ry estimated scf accuracy < 0.00066384 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-07, avg # of iterations = 2.9 total cpu time spent up to now is 175.1 secs total energy = -658.44109763 Ry Harris-Foulkes estimate = -658.44113520 Ry estimated scf accuracy < 0.00009211 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-08, avg # of iterations = 3.5 total cpu time spent up to now is 193.6 secs total energy = -658.44111627 Ry Harris-Foulkes estimate = -658.44111683 Ry estimated scf accuracy < 0.00000115 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-10, avg # of iterations = 4.0 total cpu time spent up to now is 219.8 secs total energy = -658.44111728 Ry Harris-Foulkes estimate = -658.44111739 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-10, avg # of iterations = 2.1 total cpu time spent up to now is 235.2 secs total energy = -658.44111730 Ry Harris-Foulkes estimate = -658.44111731 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-11, avg # of iterations = 4.0 total cpu time spent up to now is 259.1 secs total energy = -658.44111733 Ry Harris-Foulkes estimate = -658.44111733 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 1.0 total cpu time spent up to now is 273.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17307 PWs) bands (ev): -24.5213 -24.5213 -24.5158 -24.5158 -24.4862 -24.4862 -24.4851 -24.4851 -18.2189 -18.2189 -18.1978 -18.1978 -18.1915 -18.1915 -18.1852 -18.1852 -14.9794 -14.9794 -14.9527 -14.9527 -14.9392 -14.9392 -14.8690 -14.8690 -14.1343 -14.1343 -14.1224 -14.1224 -14.0662 -14.0662 -14.0585 -14.0585 -8.4006 -8.4006 -8.1091 -8.1091 -8.0647 -8.0647 -8.0274 -8.0274 -5.8682 -5.8682 -5.7802 -5.7802 -5.6752 -5.6752 -5.5261 -5.5261 -5.5118 -5.5118 -5.4682 -5.4682 -5.3895 -5.3895 -5.3458 -5.3458 -4.7663 -4.7663 -4.6006 -4.6006 -4.5855 -4.5855 -4.4314 -4.4314 -3.6463 -3.6463 -3.4483 -3.4483 -3.4211 -3.4211 -3.4099 -3.4099 -2.9706 -2.9706 -2.9531 -2.9531 -2.6135 -2.6135 -2.5672 -2.5672 -2.2395 -2.2395 -2.2175 -2.2175 -2.0901 -2.0901 -1.8787 -1.8787 -1.7129 -1.7129 -1.6060 -1.6060 -1.5511 -1.5511 -1.5099 -1.5099 -1.4408 -1.4408 -1.2735 -1.2735 -1.2518 -1.2518 -1.1799 -1.1799 -0.9334 -0.9334 -0.8999 -0.8999 -0.8721 -0.8721 -0.8069 -0.8069 -0.5706 -0.5706 -0.4429 -0.4429 -0.3946 -0.3946 -0.3365 -0.3365 -0.2162 -0.2162 -0.1922 -0.1922 -0.1305 -0.1305 -0.1248 -0.1248 5.4896 5.4896 6.0401 6.0401 6.1996 6.1996 6.2895 6.2895 7.1074 7.1074 7.1396 7.1396 7.4410 7.4410 7.5862 7.5862 7.6989 7.6989 7.7200 7.7200 7.7641 7.7642 8.0466 8.0466 8.1036 8.1040 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2150 ( 17341 PWs) bands (ev): -24.5212 -24.5212 -24.5158 -24.5158 -24.4863 -24.4863 -24.4851 -24.4851 -18.2137 -18.2137 -18.2031 -18.2031 -18.1977 -18.1977 -18.1789 -18.1789 -14.9836 -14.9836 -14.9510 -14.9510 -14.9481 -14.9481 -14.8559 -14.8559 -14.1282 -14.1282 -14.1113 -14.1113 -14.0734 -14.0734 -14.0708 -14.0708 -8.3275 -8.3275 -8.1120 -8.1120 -8.0982 -8.0982 -8.0755 -8.0755 -5.7914 -5.7914 -5.7875 -5.7875 -5.6569 -5.6569 -5.6278 -5.6278 -5.5154 -5.5154 -5.4628 -5.4628 -5.4085 -5.4085 -5.3169 -5.3169 -4.7603 -4.7603 -4.6158 -4.6158 -4.5840 -4.5840 -4.4411 -4.4411 -3.7046 -3.7046 -3.4297 -3.4297 -3.3667 -3.3667 -3.3581 -3.3581 -3.0300 -3.0300 -2.9020 -2.9020 -2.6258 -2.6258 -2.5765 -2.5765 -2.2055 -2.2055 -2.0937 -2.0937 -2.0585 -2.0585 -1.8815 -1.8815 -1.7132 -1.7132 -1.6678 -1.6678 -1.6061 -1.6061 -1.5711 -1.5711 -1.4381 -1.4381 -1.2776 -1.2776 -1.2286 -1.2286 -1.2077 -1.2077 -1.0391 -1.0391 -0.8627 -0.8627 -0.8449 -0.8449 -0.7799 -0.7799 -0.5291 -0.5291 -0.5001 -0.5001 -0.4251 -0.4251 -0.3254 -0.3254 -0.2109 -0.2109 -0.1641 -0.1641 -0.1616 -0.1616 -0.1154 -0.1154 5.7097 5.7097 5.9718 5.9718 6.1669 6.1669 6.3256 6.3256 7.1075 7.1075 7.1958 7.1958 7.4312 7.4312 7.4735 7.4735 7.6092 7.6092 7.6990 7.6990 7.9319 7.9319 8.0012 8.0013 8.0650 8.0650 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1997-0.0965 ( 17317 PWs) bands (ev): -24.5200 -24.5200 -24.5172 -24.5172 -24.4859 -24.4859 -24.4853 -24.4853 -18.2133 -18.2133 -18.2003 -18.2003 -18.1935 -18.1935 -18.1866 -18.1866 -14.9725 -14.9725 -14.9512 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7.6235 7.6235 7.8581 7.8581 7.9587 7.9588 7.9863 7.9863 8.2348 8.2348 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1997 0.1185 ( 17317 PWs) bands (ev): -24.5199 -24.5199 -24.5172 -24.5172 -24.4859 -24.4859 -24.4854 -24.4854 -18.2119 -18.2119 -18.1981 -18.1981 -18.1949 -18.1949 -18.1888 -18.1888 -14.9797 -14.9797 -14.9563 -14.9563 -14.9205 -14.9205 -14.8819 -14.8819 -14.1330 -14.1330 -14.1272 -14.1272 -14.0638 -14.0638 -14.0598 -14.0598 -8.3241 -8.3241 -8.1653 -8.1653 -8.0763 -8.0763 -8.0444 -8.0444 -5.8380 -5.8380 -5.7943 -5.7943 -5.6272 -5.6272 -5.5574 -5.5574 -5.5234 -5.5234 -5.5102 -5.5102 -5.3584 -5.3584 -5.3417 -5.3417 -4.7374 -4.7374 -4.6450 -4.6450 -4.5851 -4.5851 -4.5096 -4.5096 -3.5720 -3.5720 -3.4888 -3.4888 -3.4263 -3.4263 -3.3815 -3.3815 -2.8962 -2.8962 -2.8620 -2.8620 -2.7316 -2.7316 -2.6747 -2.6747 -2.1034 -2.1034 -2.0728 -2.0728 -1.9806 -1.9806 -1.7764 -1.7764 -1.7310 -1.7310 -1.6704 -1.6704 -1.5950 -1.5950 -1.5834 -1.5834 -1.4465 -1.4465 -1.3812 -1.3812 -1.2900 -1.2900 -1.2719 -1.2719 -0.9975 -0.9975 -0.9827 -0.9827 -0.7655 -0.7655 -0.7250 -0.7250 -0.5219 -0.5219 -0.5083 -0.5083 -0.3867 -0.3867 -0.3528 -0.3528 -0.2294 -0.2294 -0.2063 -0.2063 -0.1409 -0.1409 -0.1111 -0.1111 5.7403 5.7403 6.0783 6.0783 6.0868 6.0868 6.1947 6.1947 7.1847 7.1847 7.3282 7.3282 7.4650 7.4650 7.5477 7.5477 7.5771 7.5771 7.6989 7.6989 7.7938 7.7938 8.0087 8.0087 8.2262 8.2262 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1997-0.3115 ( 17356 PWs) bands (ev): -24.5199 -24.5199 -24.5172 -24.5172 -24.4860 -24.4860 -24.4853 -24.4853 -18.2051 -18.2051 -18.2040 -18.2040 -18.2018 -18.2018 -18.1827 -18.1827 -14.9730 -14.9730 -14.9629 -14.9629 -14.9274 -14.9274 -14.8746 -14.8746 -14.1262 -14.1262 -14.1158 -14.1158 -14.0717 -14.0717 -14.0711 -14.0711 -8.2445 -8.2445 -8.2164 -8.2164 -8.1311 -8.1311 -8.0200 -8.0200 -5.8176 -5.8176 -5.7363 -5.7363 -5.6887 -5.6887 -5.6279 -5.6279 -5.5123 -5.5123 -5.4541 -5.4541 -5.3972 -5.3972 -5.3204 -5.3204 -4.7317 -4.7317 -4.6522 -4.6522 -4.5950 -4.5950 -4.5008 -4.5008 -3.6526 -3.6526 -3.4736 -3.4736 -3.3610 -3.3610 -3.3418 -3.3418 -2.9376 -2.9376 -2.8354 -2.8354 -2.7446 -2.7446 -2.6731 -2.6731 -2.1266 -2.1266 -1.9841 -1.9841 -1.9593 -1.9593 -1.8509 -1.8509 -1.7535 -1.7535 -1.6719 -1.6719 -1.5968 -1.5968 -1.5071 -1.5071 -1.4684 -1.4684 -1.3733 -1.3733 -1.2883 -1.2883 -1.2756 -1.2756 -1.1009 -1.1009 -0.9401 -0.9401 -0.7598 -0.7598 -0.7534 -0.7534 -0.5100 -0.5100 -0.4776 -0.4776 -0.4049 -0.4049 -0.3621 -0.3621 -0.2265 -0.2265 -0.1947 -0.1947 -0.1370 -0.1370 -0.1230 -0.1230 5.9369 5.9369 5.9839 5.9839 6.0242 6.0242 6.2402 6.2402 7.1619 7.1619 7.2521 7.2521 7.4078 7.4078 7.4492 7.4492 7.6733 7.6733 7.8657 7.8657 7.9813 7.9813 8.0285 8.0285 8.1376 8.1376 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 17293 PWs) bands (ev): -24.5192 -24.5192 -24.5146 -24.5146 -24.4873 -24.4873 -24.4862 -24.4862 -18.2160 -18.2160 -18.1988 -18.1988 -18.1923 -18.1923 -18.1871 -18.1871 -14.9640 -14.9640 -14.9576 -14.9576 -14.9199 -14.9199 -14.8801 -14.8801 -14.1514 -14.1514 -14.1142 -14.1142 -14.1015 -14.1015 -14.0551 -14.0551 -8.3184 -8.3184 -8.1588 -8.1588 -8.0820 -8.0820 -7.9607 -7.9607 -5.8855 -5.8855 -5.7789 -5.7789 -5.6931 -5.6931 -5.5885 -5.5885 -5.4912 -5.4912 -5.4677 -5.4677 -5.4161 -5.4161 -5.3487 -5.3487 -4.7311 -4.7311 -4.6682 -4.6682 -4.5406 -4.5406 -4.4721 -4.4721 -3.6236 -3.6236 -3.4915 -3.4915 -3.3897 -3.3897 -3.3729 -3.3729 -2.9745 -2.9745 -2.9176 -2.9176 -2.6282 -2.6282 -2.6073 -2.6073 -2.2268 -2.2268 -2.1911 -2.1911 -2.0557 -2.0557 -1.9476 -1.9476 -1.6944 -1.6944 -1.6416 -1.6416 -1.5821 -1.5821 -1.4780 -1.4780 -1.4195 -1.4195 -1.3057 -1.3057 -1.2605 -1.2605 -1.1251 -1.1251 -0.9558 -0.9558 -0.9188 -0.9188 -0.8389 -0.8389 -0.7401 -0.7401 -0.5601 -0.5601 -0.4710 -0.4710 -0.4566 -0.4566 -0.3646 -0.3646 -0.2164 -0.2164 -0.1687 -0.1687 -0.1120 -0.1120 -0.0694 -0.0694 5.7106 5.7106 5.9759 5.9759 6.1759 6.1759 6.1992 6.1992 7.1603 7.1603 7.1734 7.1734 7.5111 7.5111 7.6459 7.6459 7.7054 7.7054 7.8883 7.8883 7.8948 7.8948 8.0439 8.0439 8.0519 8.0519 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2150 ( 17324 PWs) bands (ev): -24.5192 -24.5192 -24.5146 -24.5146 -24.4873 -24.4873 -24.4862 -24.4862 -18.2115 -18.2115 -18.2031 -18.2031 -18.1976 -18.1976 -18.1820 -18.1820 -14.9709 -14.9709 -14.9559 -14.9559 -14.9274 -14.9274 -14.8666 -14.8666 -14.1461 -14.1461 -14.1148 -14.1148 -14.1009 -14.1009 -14.0615 -14.0615 -8.2623 -8.2623 -8.1702 -8.1702 -8.0933 -8.0933 -8.0046 -8.0046 -5.8317 -5.8317 -5.7840 -5.7840 -5.7066 -5.7066 -5.6407 -5.6407 -5.5306 -5.5306 -5.4775 -5.4775 -5.3725 -5.3725 -5.3134 -5.3134 -4.7256 -4.7256 -4.6704 -4.6704 -4.5519 -4.5519 -4.4760 -4.4760 -3.6504 -3.6504 -3.4981 -3.4981 -3.4064 -3.4064 -3.2970 -3.2970 -2.9787 -2.9787 -2.9003 -2.9003 -2.6515 -2.6515 -2.6137 -2.6137 -2.1791 -2.1791 -2.0892 -2.0892 -2.0439 -2.0439 -1.9435 -1.9435 -1.7392 -1.7392 -1.6640 -1.6640 -1.6378 -1.6378 -1.5199 -1.5199 -1.4201 -1.4201 -1.3348 -1.3348 -1.2716 -1.2716 -1.1248 -1.1248 -1.0636 -1.0636 -0.8423 -0.8423 -0.7944 -0.7944 -0.7247 -0.7247 -0.5408 -0.5408 -0.4994 -0.4994 -0.4580 -0.4580 -0.3406 -0.3406 -0.2198 -0.2198 -0.1826 -0.1826 -0.1096 -0.1096 -0.0729 -0.0729 5.8294 5.8294 5.9474 5.9474 6.1214 6.1214 6.2500 6.2500 7.1835 7.1835 7.2767 7.2767 7.5179 7.5179 7.5770 7.5770 7.7150 7.7150 7.7886 7.7886 7.8936 7.8936 7.9633 7.9633 8.1321 8.1321 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1997-0.0965 ( 17306 PWs) bands (ev): -24.5181 -24.5181 -24.5157 -24.5157 -24.4870 -24.4870 -24.4865 -24.4865 -18.2113 -18.2113 -18.2009 -18.2009 -18.1937 -18.1937 -18.1884 -18.1884 -14.9602 -14.9602 -14.9483 -14.9483 -14.9191 -14.9191 -14.8939 -14.8939 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8.1320 8.1896 8.1896 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1997 0.1185 ( 17315 PWs) bands (ev): -24.5181 -24.5181 -24.5157 -24.5157 -24.4870 -24.4870 -24.4865 -24.4865 -18.2102 -18.2102 -18.1994 -18.1994 -18.1947 -18.1947 -18.1900 -18.1900 -14.9683 -14.9683 -14.9503 -14.9503 -14.9147 -14.9147 -14.8877 -14.8877 -14.1471 -14.1471 -14.1325 -14.1325 -14.0812 -14.0812 -14.0621 -14.0621 -8.2678 -8.2678 -8.1646 -8.1646 -8.0907 -8.0907 -8.0057 -8.0057 -5.8557 -5.8557 -5.8017 -5.8017 -5.6754 -5.6754 -5.6276 -5.6276 -5.5191 -5.5191 -5.5010 -5.5010 -5.3598 -5.3598 -5.3230 -5.3230 -4.7041 -4.7041 -4.6531 -4.6531 -4.5675 -4.5675 -4.5244 -4.5244 -3.5823 -3.5823 -3.4972 -3.4972 -3.4058 -3.4058 -3.3541 -3.3541 -2.9114 -2.9114 -2.8280 -2.8280 -2.7500 -2.7500 -2.6605 -2.6605 -2.1529 -2.1529 -2.0779 -2.0779 -2.0175 -2.0175 -1.8773 -1.8773 -1.7624 -1.7624 -1.7009 -1.7009 -1.6510 -1.6510 -1.5385 -1.5385 -1.4356 -1.4356 -1.3602 -1.3602 -1.2448 -1.2448 -1.1753 -1.1753 -0.9738 -0.9738 -0.9299 -0.9299 -0.7697 -0.7697 -0.7076 -0.7076 -0.5284 -0.5284 -0.4922 -0.4922 -0.4135 -0.4135 -0.3498 -0.3498 -0.2396 -0.2396 -0.1953 -0.1953 -0.1228 -0.1228 -0.0927 -0.0927 5.8380 5.8380 6.0238 6.0238 6.0690 6.0690 6.1789 6.1789 7.2365 7.2365 7.3513 7.3513 7.4942 7.4942 7.6416 7.6416 7.7112 7.7112 7.8111 7.8111 7.8571 7.8571 8.0722 8.0722 8.1564 8.1564 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1997-0.3115 ( 17330 PWs) bands (ev): -24.5180 -24.5180 -24.5158 -24.5158 -24.4870 -24.4870 -24.4864 -24.4864 -18.2048 -18.2048 -18.2041 -18.2041 -18.2003 -18.2003 -18.1851 -18.1851 -14.9619 -14.9619 -14.9569 -14.9569 -14.9210 -14.9210 -14.8810 -14.8810 -14.1400 -14.1400 -14.1300 -14.1300 -14.0827 -14.0827 -14.0706 -14.0706 -8.2178 -8.2178 -8.1973 -8.1973 -8.0958 -8.0958 -8.0209 -8.0209 -5.8281 -5.8281 -5.7707 -5.7707 -5.7375 -5.7375 -5.6372 -5.6372 -5.5343 -5.5343 -5.4651 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 17324 PWs) bands (ev): -24.5149 -24.5149 -24.5130 -24.5130 -24.4891 -24.4891 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-0.0278 5.8811 5.8811 5.9267 5.9267 6.1609 6.1609 6.2110 6.2110 7.2616 7.2616 7.3166 7.3166 7.6032 7.6032 7.6663 7.6663 7.8337 7.8337 7.8453 7.8453 7.9983 7.9983 8.1043 8.1043 8.1430 8.1431 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2150 ( 17317 PWs) bands (ev): -24.5149 -24.5149 -24.5130 -24.5130 -24.4891 -24.4891 -24.4885 -24.4885 -18.2067 -18.2067 -18.2034 -18.2034 -18.1959 -18.1959 -18.1894 -18.1894 -14.9473 -14.9473 -14.9404 -14.9404 -14.9115 -14.9115 -14.8922 -14.8922 -14.1641 -14.1641 -14.1517 -14.1517 -14.0949 -14.0949 -14.0771 -14.0771 -8.1781 -8.1781 -8.1330 -8.1330 -8.0993 -8.0993 -7.9878 -7.9878 -5.8403 -5.8403 -5.7890 -5.7890 -5.7745 -5.7745 -5.7113 -5.7113 -5.5384 -5.5384 -5.5210 -5.5210 -5.3154 -5.3154 -5.2963 -5.2963 -4.7071 -4.7071 -4.6998 -4.6998 -4.5477 -4.5477 -4.5311 -4.5311 -3.5634 -3.5634 -3.5151 -3.5151 -3.4090 -3.4090 -3.3369 -3.3369 -2.8930 -2.8930 -2.8550 -2.8550 -2.7001 -2.7001 -2.6848 -2.6848 -2.1429 -2.1429 -2.0992 -2.0992 -2.0303 -2.0303 -2.0203 -2.0203 -1.7667 -1.7667 -1.6927 -1.6927 -1.6427 -1.6427 -1.5258 -1.5258 -1.3872 -1.3872 -1.3475 -1.3475 -1.3210 -1.3210 -1.1995 -1.1995 -0.9216 -0.9216 -0.8192 -0.8192 -0.6991 -0.6991 -0.6417 -0.6417 -0.5474 -0.5474 -0.5213 -0.5213 -0.5052 -0.5052 -0.4269 -0.4269 -0.1889 -0.1889 -0.1351 -0.1351 -0.0834 -0.0834 -0.0331 -0.0331 5.8645 5.8645 5.9198 5.9198 6.1669 6.1669 6.2085 6.2085 7.2581 7.2581 7.4502 7.4502 7.6177 7.6177 7.7551 7.7551 7.7760 7.7760 7.9017 7.9017 7.9292 7.9292 8.0130 8.0130 8.1593 8.1595 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1997-0.0965 ( 17296 PWs) bands (ev): -24.5144 -24.5144 -24.5134 -24.5134 -24.4890 -24.4890 -24.4887 -24.4887 -18.2066 -18.2066 -18.2027 -18.2027 -18.1940 -18.1940 -18.1922 -18.1922 -14.9373 -14.9373 -14.9295 -14.9295 -14.9152 -14.9152 -14.9100 -14.9100 -14.1591 -14.1591 -14.1499 -14.1499 -14.0951 -14.0951 -14.0831 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1997 0.1185 ( 17299 PWs) bands (ev): -24.5144 -24.5144 -24.5134 -24.5134 -24.4890 -24.4890 -24.4887 -24.4887 -18.2061 -18.2061 -18.2022 -18.2022 -18.1944 -18.1944 -18.1927 -18.1927 -14.9450 -14.9450 -14.9363 -14.9363 -14.9095 -14.9095 -14.9014 -14.9014 -14.1623 -14.1623 -14.1537 -14.1537 -14.0909 -14.0909 -14.0797 -14.0797 -8.1661 -8.1661 -8.1455 -8.1455 -8.0801 -8.0801 -8.0067 -8.0067 -5.8466 -5.8466 -5.8023 -5.8023 -5.7569 -5.7569 -5.7429 -5.7429 -5.5302 -5.5302 -5.5192 -5.5192 -5.3281 -5.3281 -5.3070 -5.3070 -4.6801 -4.6801 -4.6579 -4.6579 -4.5473 -4.5473 -4.5280 -4.5280 -3.5497 -3.5497 -3.5101 -3.5101 -3.3881 -3.3881 -3.3604 -3.3604 -2.8960 -2.8960 -2.8376 -2.8376 -2.7178 -2.7178 -2.6595 -2.6595 -2.1774 -2.1774 -2.1329 -2.1329 -2.0923 -2.0923 -2.0423 -2.0423 -1.7541 -1.7541 -1.6908 -1.6908 -1.6571 -1.6571 -1.5747 -1.5747 -1.3446 -1.3446 -1.3231 -1.3231 -1.2629 -1.2629 -1.2011 -1.2011 -0.8850 -0.8850 -0.8525 -0.8525 -0.7010 -0.7010 -0.6576 -0.6576 -0.5198 -0.5198 -0.4737 -0.4737 -0.4481 -0.4481 -0.4035 -0.4035 -0.2278 -0.2278 -0.1715 -0.1715 -0.1074 -0.1074 -0.0729 -0.0729 5.9463 5.9463 5.9671 5.9671 6.0717 6.0717 6.1636 6.1636 7.3506 7.3506 7.4384 7.4384 7.5561 7.5561 7.7094 7.7094 7.7974 7.7974 7.8132 7.8132 8.0294 8.0294 8.0983 8.0983 8.2621 8.2621 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1997-0.3115 ( 17301 PWs) bands (ev): -24.5144 -24.5144 -24.5134 -24.5134 -24.4890 -24.4890 -24.4887 -24.4887 -18.2041 -18.2041 -18.2038 -18.2038 -18.1966 -18.1966 -18.1909 -18.1909 -14.9433 -14.9433 -14.9384 -14.9384 -14.9129 -14.9129 -14.8978 -14.8978 -14.1595 -14.1595 -14.1553 -14.1553 -14.0890 -14.0890 -14.0825 -14.0825 -8.1758 -8.1758 -8.1312 -8.1312 -8.0732 -8.0732 -8.0232 -8.0232 -5.8135 -5.8135 -5.8132 -5.8132 -5.7845 -5.7845 -5.7219 -5.7219 -5.5412 -5.5412 -5.5147 -5.5147 -5.3218 -5.3218 -5.3112 -5.3112 -4.6806 -4.6806 -4.6582 -4.6582 -4.5455 -4.5455 -4.5247 -4.5247 -3.5649 -3.5649 -3.4800 -3.4800 -3.4271 -3.4271 -3.3402 -3.3402 -2.8773 -2.8773 -2.8107 -2.8107 -2.7337 -2.7337 -2.6989 -2.6989 -2.1759 -2.1759 -2.1439 -2.1439 -2.1120 -2.1120 -2.0709 -2.0709 -1.7360 -1.7360 -1.6995 -1.6995 -1.6099 -1.6099 -1.5700 -1.5700 -1.3605 -1.3605 -1.3354 -1.3354 -1.2542 -1.2542 -1.2111 -1.2111 -0.8985 -0.8985 -0.8228 -0.8228 -0.7059 -0.7059 -0.6302 -0.6302 -0.5202 -0.5202 -0.4631 -0.4631 -0.4563 -0.4563 -0.4125 -0.4125 -0.2226 -0.2226 -0.1761 -0.1761 -0.1079 -0.1079 -0.0703 -0.0703 5.9125 5.9125 5.9862 5.9862 6.0941 6.0941 6.1348 6.1348 7.3326 7.3326 7.4788 7.4788 7.6471 7.6471 7.6950 7.6950 7.7791 7.7791 7.8464 7.8465 8.0063 8.0063 8.1295 8.1295 8.1795 8.1795 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1846 ev ! total energy = -658.44111733 Ry Harris-Foulkes estimate = -658.44111733 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -356.95012519 Ry hartree contribution = 231.06500746 Ry xc contribution = -173.35977022 Ry ewald contribution = -359.19622938 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file PCl2OF.save init_run : 6.64s CPU 6.82s WALL ( 1 calls) electrons : 260.15s CPU 263.42s WALL ( 1 calls) Called by init_run: wfcinit : 5.42s CPU 5.49s WALL ( 1 calls) potinit : 0.16s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 227.30s CPU 228.69s WALL ( 12 calls) sum_band : 29.54s CPU 30.55s WALL ( 12 calls) v_of_rho : 0.20s CPU 0.21s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.18s CPU 0.19s WALL ( 13 calls) newd : 3.01s CPU 3.88s WALL ( 13 calls) mix_rho : 0.15s CPU 0.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.44s WALL ( 375 calls) cegterg : 219.20s CPU 220.48s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.88s CPU 2.88s WALL ( 180 calls) addusdens : 1.48s CPU 2.21s WALL ( 12 calls) Called by *egterg: h_psi : 133.95s CPU 135.04s WALL ( 897 calls) s_psi : 13.96s CPU 13.96s WALL ( 897 calls) g_psi : 0.17s CPU 0.16s WALL ( 702 calls) cdiaghg : 54.00s CPU 54.13s WALL ( 882 calls) cegterg:over : 8.42s CPU 8.50s WALL ( 702 calls) cegterg:upda : 6.37s CPU 6.41s WALL ( 702 calls) cegterg:last : 2.15s CPU 2.16s WALL ( 180 calls) cdiaghg:chol : 2.10s CPU 2.07s WALL ( 882 calls) cdiaghg:inve : 1.58s CPU 1.63s WALL ( 882 calls) cdiaghg:para : 3.52s CPU 3.57s WALL ( 1764 calls) Called by h_psi: h_psi:vloc : 110.16s CPU 111.27s WALL ( 897 calls) h_psi:vnl : 23.55s CPU 23.56s WALL ( 897 calls) add_vuspsi : 12.02s CPU 11.94s WALL ( 897 calls) General routines calbec : 15.57s CPU 15.66s WALL ( 1077 calls) fft : 0.57s CPU 0.58s WALL ( 387 calls) ffts : 0.06s CPU 0.08s WALL ( 100 calls) fftw : 125.30s CPU 126.77s WALL ( 368972 calls) interpolate : 0.21s CPU 0.21s WALL ( 100 calls) Parallel routines fft_scatter : 81.75s CPU 83.21s WALL ( 369459 calls) PWSCF : 4m39.22s CPU 4m47.61s WALL This run was terminated on: 6:33: 6 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=