Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:44: 4 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 52 32 9 2741 1316 205 Max 53 33 10 2748 1344 210 Sum 3749 2317 665 197451 95741 14833 bravais-lattice index = 14 lattice parameter (alat) = 10.7369 a.u. unit-cell volume = 2005.2819 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 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)= 10.736856 celldm(2)= 1.266082 celldm(3)= 1.799637 celldm(4)= 0.703147 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 1.266082 0.000000 ) a(3) = ( 0.000000 1.265409 1.279623 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.789838 -0.781064 ) b(3) = ( 0.000000 0.000000 0.781480 ) 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 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. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Sb 5.00 121.76000 Sb( 1.00) F 7.00 18.99840 F( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6327044 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6398116 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6327044 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6398116 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2604934), wk = 0.0416667 k( 3) = ( 0.0000000 0.1974595 -0.1952661), wk = 0.0416667 k( 4) = ( 0.0000000 0.1974595 0.0652273), wk = 0.0416667 k( 5) = ( 0.0000000 0.1974595 -0.4557595), wk = 0.0416667 k( 6) = ( 0.0000000 -0.3949190 0.3905322), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3949190 0.6510256), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2604934), wk = 0.0833333 k( 10) = ( 0.2500000 0.1974595 -0.1952661), wk = 0.0833333 k( 11) = ( 0.2500000 0.1974595 0.0652273), wk = 0.0833333 k( 12) = ( 0.2500000 0.1974595 -0.4557595), wk = 0.0833333 k( 13) = ( 0.2500000 -0.3949190 0.3905322), wk = 0.0416667 k( 14) = ( 0.2500000 -0.3949190 0.6510256), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2604934), wk = 0.0416667 k( 17) = ( -0.5000000 0.1974595 -0.1952661), wk = 0.0416667 k( 18) = ( -0.5000000 0.1974595 0.0652273), wk = 0.0416667 k( 19) = ( -0.5000000 0.1974595 -0.4557595), wk = 0.0416667 k( 20) = ( -0.5000000 -0.3949190 0.3905322), wk = 0.0208333 k( 21) = ( -0.5000000 -0.3949190 0.6510256), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 197451 G-vectors FFT dimensions: ( 64, 80, 120) Smooth grid: 95741 G-vectors FFT dimensions: ( 50, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 344, 158) NL pseudopotentials 0.94 Mb ( 172, 360) Each V/rho on FFT grid 0.16 Mb ( 10240) Each G-vector array 0.02 Mb ( 2743) G-vector shells 0.02 Mb ( 2704) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 344, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.74 Mb ( 360, 2, 158) Arrays for rho mixing 1.25 Mb ( 10240, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 131.99882, renormalised to 132.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 76.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 33.6 secs total energy = -820.80628317 Ry Harris-Foulkes estimate = -823.92446737 Ry estimated scf accuracy < 4.07500130 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 4.0 total cpu time spent up to now is 59.0 secs total energy = -821.59723865 Ry Harris-Foulkes estimate = -824.14074300 Ry estimated scf accuracy < 5.38331330 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 4.0 total cpu time spent up to now is 79.0 secs total energy = -822.68433452 Ry Harris-Foulkes estimate = -822.73656711 Ry estimated scf accuracy < 0.10317625 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-05, avg # of iterations = 4.2 negative rho (up, down): 5.311E-05 0.000E+00 total cpu time spent up to now is 104.1 secs total energy = -822.71704195 Ry Harris-Foulkes estimate = -822.72882719 Ry estimated scf accuracy < 0.02666278 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 3.2 negative rho (up, down): 1.197E-03 0.000E+00 total cpu time spent up to now is 123.6 secs total energy = -822.72364039 Ry Harris-Foulkes estimate = -822.72332518 Ry estimated scf accuracy < 0.00168945 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 5.2 negative rho (up, down): 1.907E-03 0.000E+00 total cpu time spent up to now is 153.8 secs total energy = -822.72585588 Ry Harris-Foulkes estimate = -822.72504117 Ry estimated scf accuracy < 0.00167581 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 2.0 negative rho (up, down): 5.996E-06 0.000E+00 total cpu time spent up to now is 170.9 secs total energy = -822.71869469 Ry Harris-Foulkes estimate = -822.72597852 Ry estimated scf accuracy < 0.00220802 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 3.0 negative rho (up, down): 8.683E-05 0.000E+00 total cpu time spent up to now is 192.3 secs total energy = -822.72273005 Ry Harris-Foulkes estimate = -822.72246881 Ry estimated scf accuracy < 0.00024956 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.9 total cpu time spent up to now is 213.6 secs total energy = -822.72177546 Ry Harris-Foulkes estimate = -822.72312356 Ry estimated scf accuracy < 0.00046748 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 3.0 total cpu time spent up to now is 233.7 secs total energy = -822.72220736 Ry Harris-Foulkes estimate = -822.72237856 Ry estimated scf accuracy < 0.00005855 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-08, avg # of iterations = 2.9 total cpu time spent up to now is 255.9 secs total energy = -822.72232856 Ry Harris-Foulkes estimate = -822.72231747 Ry estimated scf accuracy < 0.00000112 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-10, avg # of iterations = 3.2 total cpu time spent up to now is 279.3 secs total energy = -822.72233151 Ry Harris-Foulkes estimate = -822.72232975 Ry estimated scf accuracy < 0.00000078 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-10, avg # of iterations = 2.0 total cpu time spent up to now is 299.1 secs total energy = -822.72233182 Ry Harris-Foulkes estimate = -822.72233202 Ry estimated scf accuracy < 0.00000087 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-10, avg # of iterations = 2.0 total cpu time spent up to now is 315.9 secs total energy = -822.72233095 Ry Harris-Foulkes estimate = -822.72233186 Ry estimated scf accuracy < 0.00000077 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-10, avg # of iterations = 2.0 total cpu time spent up to now is 333.8 secs total energy = -822.72232989 Ry Harris-Foulkes estimate = -822.72233118 Ry estimated scf accuracy < 0.00000034 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 3.0 total cpu time spent up to now is 356.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12001 PWs) bands (ev): -25.7310 -25.7310 -25.7247 -25.7247 -21.9395 -21.9395 -21.8719 -21.8719 -21.7391 -21.7391 -21.7303 -21.7303 -20.9875 -20.9875 -20.9751 -20.9751 -20.9231 -20.9231 -20.9085 -20.9085 -20.8830 -20.8830 -20.8681 -20.8681 -20.2168 -20.2168 -20.1675 -20.1675 -20.1642 -20.1642 -20.1587 -20.1587 -11.4008 -11.4008 -11.3654 -11.3654 -7.8397 -7.8397 -7.7696 -7.7696 -7.5434 -7.5434 -7.3047 -7.3047 -7.1352 -7.1352 -6.9750 -6.9750 -6.6514 -6.6514 -6.6422 -6.6422 -4.1946 -4.1946 -4.1686 -4.1686 -4.0048 -4.0048 -3.9898 -3.9898 -3.9782 -3.9782 -3.8766 -3.8766 -3.4974 -3.4974 -3.1555 -3.1555 -2.9426 -2.9426 -2.8673 -2.8673 -2.7798 -2.7798 -2.5733 -2.5733 -2.3358 -2.3358 -2.1691 -2.1691 -2.1251 -2.1251 -2.1120 -2.1120 -2.0093 -2.0093 -1.9932 -1.9932 -1.8795 -1.8795 -1.8485 -1.8485 -1.7490 -1.7490 -1.6264 -1.6264 -1.5493 -1.5493 -1.5300 -1.5300 -1.4925 -1.4925 -1.4378 -1.4378 -1.3160 -1.3160 -1.2838 -1.2838 -1.2279 -1.2279 -1.2158 -1.2158 -1.1844 -1.1844 -1.1312 -1.1312 -1.1059 -1.1059 -1.1047 -1.1047 -0.7726 -0.7726 -0.7131 -0.7131 -0.6480 -0.6480 -0.6199 -0.6199 -0.6179 -0.6179 -0.5937 -0.5937 1.6299 1.6299 1.6877 1.6877 5.3473 5.3473 5.6612 5.6612 6.6399 6.6399 6.9107 6.9107 7.6017 7.6017 7.6119 7.6119 10.0475 10.0475 10.4451 10.4451 10.6315 10.6315 10.9434 10.9434 11.2395 11.2395 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 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 0.2605 ( 11983 PWs) bands (ev): -25.7293 -25.7293 -25.7262 -25.7262 -21.9400 -21.9400 -21.9110 -21.9110 -21.7099 -21.7099 -21.7090 -21.7090 -20.9850 -20.9850 -20.9786 -20.9786 -20.9229 -20.9229 -20.9127 -20.9127 -20.8868 -20.8868 -20.8817 -20.8817 -20.1973 -20.1973 -20.1713 -20.1713 -20.1653 -20.1653 -20.1610 -20.1610 -11.3929 -11.3929 -11.3752 -11.3752 -7.8232 -7.8232 -7.7882 -7.7882 -7.4521 -7.4521 -7.2881 -7.2881 -7.1678 -7.1678 -7.0426 -7.0426 -6.6461 -6.6461 -6.6404 -6.6404 -4.2216 -4.2216 -4.1919 -4.1919 -4.0360 -4.0360 -4.0072 -4.0072 -3.9956 -3.9956 -3.9790 -3.9790 -3.3976 -3.3976 -3.2247 -3.2247 -2.8352 -2.8352 -2.8284 -2.8284 -2.6093 -2.6093 -2.6078 -2.6078 -2.3126 -2.3126 -2.2081 -2.2081 -2.1890 -2.1890 -2.1572 -2.1572 -2.0698 -2.0698 -2.0056 -2.0056 -1.9763 -1.9763 -1.9006 -1.9006 -1.6661 -1.6661 -1.5742 -1.5742 -1.4737 -1.4737 -1.4573 -1.4573 -1.4145 -1.4145 -1.3887 -1.3887 -1.3689 -1.3689 -1.2617 -1.2617 -1.2465 -1.2465 -1.2184 -1.2184 -1.2015 -1.2015 -1.1871 -1.1871 -1.1347 -1.1347 -1.1297 -1.1297 -0.7148 -0.7148 -0.7122 -0.7122 -0.6734 -0.6734 -0.6342 -0.6342 -0.6169 -0.6169 -0.6090 -0.6090 1.6526 1.6526 1.6817 1.6817 5.4511 5.4511 5.6103 5.6103 6.6901 6.6901 6.8074 6.8074 7.7172 7.7172 7.7416 7.7416 10.1192 10.1192 10.1752 10.1752 10.4436 10.4436 10.5717 10.5717 11.2677 11.2677 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 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 0.1975-0.1953 ( 11962 PWs) bands (ev): -25.7292 -25.7292 -25.7261 -25.7261 -21.9363 -21.9363 -21.9069 -21.9069 -21.7176 -21.7176 -21.7173 -21.7173 -20.9838 -20.9838 -20.9808 -20.9808 -20.9189 -20.9189 -20.9110 -20.9110 -20.8858 -20.8858 -20.8710 -20.8710 -20.2004 -20.2004 -20.1748 -20.1748 -20.1660 -20.1660 -20.1623 -20.1623 -11.3860 -11.3860 -11.3681 -11.3681 -8.0134 -8.0134 -8.0038 -8.0038 -7.2808 -7.2808 -7.1718 -7.1718 -7.0213 -7.0213 -6.9231 -6.9231 -6.6464 -6.6464 -6.6408 -6.6408 -4.2902 -4.2902 -4.2663 -4.2663 -4.1013 -4.1013 -4.0901 -4.0901 -4.0375 -4.0375 -3.9818 -3.9818 -3.3920 -3.3920 -3.2186 -3.2186 -2.8604 -2.8604 -2.8251 -2.8251 -2.6299 -2.6299 -2.5710 -2.5710 -2.3525 -2.3525 -2.3358 -2.3358 -2.1450 -2.1450 -2.1051 -2.1051 -1.9689 -1.9689 -1.9435 -1.9435 -1.9049 -1.9049 -1.8214 -1.8214 -1.7936 -1.7936 -1.6006 -1.6006 -1.4950 -1.4950 -1.4116 -1.4116 -1.3702 -1.3702 -1.3564 -1.3564 -1.3357 -1.3357 -1.2501 -1.2501 -1.2390 -1.2390 -1.2160 -1.2160 -1.1956 -1.1956 -1.1563 -1.1563 -1.1343 -1.1343 -1.1261 -1.1261 -0.7356 -0.7356 -0.7222 -0.7222 -0.6807 -0.6807 -0.6481 -0.6481 -0.5974 -0.5974 -0.5951 -0.5951 1.5760 1.5760 1.6012 1.6012 5.5911 5.5911 5.7592 5.7592 6.5844 6.5844 6.6967 6.6967 7.6777 7.6777 7.7016 7.7016 9.8549 9.8549 10.0367 10.0367 10.7959 10.7959 10.9025 10.9025 11.2080 11.2080 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 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 0.1975 0.0652 ( 11982 PWs) bands (ev): -25.7299 -25.7299 -25.7256 -25.7256 -21.9330 -21.9330 -21.8875 -21.8875 -21.7349 -21.7349 -21.7296 -21.7296 -20.9853 -20.9853 -20.9736 -20.9736 -20.9185 -20.9185 -20.9080 -20.9080 -20.8799 -20.8799 -20.8729 -20.8729 -20.2091 -20.2091 -20.1735 -20.1735 -20.1665 -20.1665 -20.1611 -20.1611 -11.3886 -11.3886 -11.3644 -11.3644 -8.0185 -8.0185 -8.0096 -8.0096 -7.3080 -7.3080 -7.1886 -7.1886 -6.9998 -6.9998 -6.8925 -6.8925 -6.6497 -6.6497 -6.6431 -6.6431 -4.2882 -4.2882 -4.2594 -4.2594 -4.0953 -4.0953 -4.0807 -4.0807 -4.0019 -4.0019 -3.9228 -3.9228 -3.4359 -3.4359 -3.2021 -3.2021 -2.9060 -2.9060 -2.8171 -2.8171 -2.7253 -2.7253 -2.5594 -2.5594 -2.3235 -2.3235 -2.3059 -2.3059 -2.1897 -2.1897 -2.0804 -2.0804 -1.9240 -1.9240 -1.9135 -1.9135 -1.8925 -1.8925 -1.8541 -1.8541 -1.8286 -1.8286 -1.6047 -1.6047 -1.5135 -1.5135 -1.3986 -1.3986 -1.3831 -1.3831 -1.3642 -1.3642 -1.3202 -1.3202 -1.2718 -1.2718 -1.2522 -1.2522 -1.2174 -1.2174 -1.1982 -1.1982 -1.1411 -1.1411 -1.1306 -1.1306 -1.1180 -1.1180 -0.7574 -0.7574 -0.7085 -0.7085 -0.6649 -0.6649 -0.6392 -0.6392 -0.6022 -0.6022 -0.6004 -0.6004 1.5641 1.5641 1.6043 1.6043 5.5472 5.5472 5.7811 5.7811 6.5604 6.5604 6.7312 6.7312 7.6176 7.6176 7.6250 7.6250 9.9508 9.9508 10.1256 10.1256 10.8541 10.8541 10.9738 10.9738 11.2259 11.2259 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 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 0.1975-0.4558 ( 11938 PWs) bands (ev): -25.7282 -25.7282 -25.7270 -25.7270 -21.9369 -21.9369 -21.9255 -21.9255 -21.7044 -21.7044 -21.7041 -21.7041 -20.9942 -20.9942 -20.9787 -20.9787 -20.9172 -20.9172 -20.9118 -20.9118 -20.8859 -20.8859 -20.8766 -20.8766 -20.1893 -20.1893 -20.1790 -20.1790 -20.1654 -20.1654 -20.1632 -20.1632 -11.3807 -11.3807 -11.3745 -11.3745 -8.0059 -8.0059 -8.0006 -8.0006 -7.2330 -7.2330 -7.1780 -7.1780 -7.0221 -7.0221 -6.9714 -6.9714 -6.6424 -6.6424 -6.6395 -6.6395 -4.2937 -4.2937 -4.2764 -4.2764 -4.1107 -4.1107 -4.0969 -4.0969 -4.0582 -4.0582 -4.0430 -4.0430 -3.3258 -3.3258 -3.2598 -3.2598 -2.7924 -2.7924 -2.7902 -2.7902 -2.6175 -2.6175 -2.6053 -2.6053 -2.3767 -2.3767 -2.3408 -2.3408 -2.1041 -2.1041 -2.0766 -2.0766 -1.9951 -1.9951 -1.9688 -1.9688 -1.8997 -1.8997 -1.8673 -1.8673 -1.7353 -1.7353 -1.6682 -1.6682 -1.4813 -1.4813 -1.4319 -1.4319 -1.3449 -1.3449 -1.3312 -1.3312 -1.2699 -1.2699 -1.2553 -1.2553 -1.2345 -1.2345 -1.2184 -1.2184 -1.1772 -1.1772 -1.1742 -1.1742 -1.1510 -1.1510 -1.1449 -1.1449 -0.7244 -0.7244 -0.7205 -0.7205 -0.6930 -0.6930 -0.6700 -0.6700 -0.5935 -0.5935 -0.5908 -0.5908 1.5857 1.5857 1.6008 1.6008 5.6522 5.6522 5.7202 5.7202 6.6144 6.6144 6.6582 6.6582 7.7627 7.7627 7.7645 7.7645 9.8095 9.8095 9.8750 9.8750 10.6898 10.6898 10.8576 10.8576 11.2199 11.2200 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 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 = 0.0000-0.3949 0.3905 ( 11916 PWs) bands (ev): -25.7275 -25.7275 -25.7275 -25.7275 -21.9351 -21.9351 -21.9335 -21.9335 -21.7027 -21.7027 -21.7023 -21.7023 -20.9994 -20.9994 -20.9831 -20.9831 -20.9133 -20.9133 -20.9110 -20.9110 -20.8833 -20.8833 -20.8677 -20.8677 -20.1855 -20.1855 -20.1844 -20.1844 -20.1660 -20.1660 -20.1650 -20.1650 -11.3711 -11.3711 -11.3708 -11.3708 -8.1264 -8.1264 -8.1235 -8.1235 -7.1696 -7.1696 -7.1687 -7.1687 -6.8320 -6.8320 -6.8302 -6.8302 -6.6360 -6.6360 -6.6359 -6.6359 -4.3835 -4.3835 -4.3787 -4.3787 -4.1874 -4.1874 -4.1837 -4.1837 -4.0843 -4.0843 -4.0775 -4.0775 -3.2744 -3.2744 -3.2720 -3.2720 -2.7847 -2.7847 -2.7799 -2.7799 -2.6064 -2.6064 -2.5942 -2.5942 -2.4117 -2.4117 -2.4000 -2.4000 -2.0516 -2.0516 -2.0426 -2.0426 -2.0081 -2.0081 -2.0055 -2.0055 -1.7724 -1.7724 -1.7667 -1.7667 -1.7222 -1.7222 -1.7136 -1.7136 -1.5107 -1.5107 -1.4799 -1.4799 -1.3274 -1.3274 -1.3069 -1.3069 -1.2439 -1.2439 -1.2157 -1.2157 -1.1780 -1.1780 -1.1736 -1.1736 -1.1698 -1.1698 -1.1592 -1.1592 -1.1475 -1.1475 -1.1466 -1.1466 -0.7438 -0.7438 -0.7359 -0.7359 -0.7045 -0.7045 -0.7010 -0.7010 -0.5717 -0.5717 -0.5709 -0.5709 1.5113 1.5113 1.5180 1.5180 5.8868 5.8868 5.8941 5.8941 6.4708 6.4708 6.4767 6.4767 7.7721 7.7721 7.7857 7.7857 9.6150 9.6150 9.7041 9.7041 10.9211 10.9211 10.9781 10.9781 11.2961 11.2962 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 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 = 0.0000-0.3949 0.6510 ( 11968 PWs) bands (ev): -25.7276 -25.7276 -25.7276 -25.7276 -21.9180 -21.9180 -21.9170 -21.9170 -21.7262 -21.7262 -21.7258 -21.7258 -20.9845 -20.9845 -20.9753 -20.9753 -20.9127 -20.9127 -20.9101 -20.9101 -20.8804 -20.8804 -20.8716 -20.8716 -20.1910 -20.1910 -20.1904 -20.1904 -20.1654 -20.1654 -20.1649 -20.1649 -11.3700 -11.3700 -11.3699 -11.3699 -8.1355 -8.1355 -8.1340 -8.1340 -7.1915 -7.1915 -7.1911 -7.1911 -6.8009 -6.8009 -6.7988 -6.7988 -6.6443 -6.6443 -6.6431 -6.6431 -4.3841 -4.3841 -4.3782 -4.3782 -4.1746 -4.1746 -4.1696 -4.1696 -4.0074 -4.0074 -3.9943 -3.9943 -3.3059 -3.3059 -3.3042 -3.3042 -2.8400 -2.8400 -2.8360 -2.8360 -2.5631 -2.5631 -2.5555 -2.5555 -2.3987 -2.3987 -2.3851 -2.3851 -2.1828 -2.1828 -2.1719 -2.1719 -1.9538 -1.9538 -1.9413 -1.9413 -1.8025 -1.8025 -1.7973 -1.7973 -1.6704 -1.6704 -1.6647 -1.6647 -1.4501 -1.4501 -1.4184 -1.4184 -1.3143 -1.3143 -1.2966 -1.2966 -1.2873 -1.2873 -1.2637 -1.2637 -1.2348 -1.2348 -1.2167 -1.2167 -1.1831 -1.1831 -1.1789 -1.1789 -1.1333 -1.1333 -1.1303 -1.1303 -0.7182 -0.7182 -0.7163 -0.7163 -0.6937 -0.6937 -0.6899 -0.6899 -0.5844 -0.5844 -0.5832 -0.5832 1.5057 1.5057 1.5090 1.5090 5.8847 5.8847 5.8886 5.8886 6.4557 6.4557 6.4584 6.4584 7.6492 7.6492 7.6552 7.6552 9.8409 9.8409 9.8909 9.8909 10.9315 10.9315 10.9656 10.9656 11.3253 11.3254 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 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 = 0.2500-0.0000-0.0000 ( 11974 PWs) bands (ev): -25.7303 -25.7303 -25.7246 -25.7246 -21.9332 -21.9332 -21.8606 -21.8606 -21.7359 -21.7359 -21.7275 -21.7275 -20.9736 -20.9736 -20.9653 -20.9653 -20.9336 -20.9336 -20.9224 -20.9224 -20.8898 -20.8898 -20.8716 -20.8716 -20.2136 -20.2136 -20.1884 -20.1884 -20.1789 -20.1789 -20.1549 -20.1549 -11.3953 -11.3953 -11.3690 -11.3690 -7.8160 -7.8160 -7.7462 -7.7462 -7.5589 -7.5589 -7.2313 -7.2313 -7.1718 -7.1718 -6.8544 -6.8544 -6.6431 -6.6431 -6.6296 -6.6296 -4.2874 -4.2874 -4.2444 -4.2444 -4.0652 -4.0652 -4.0430 -4.0430 -3.9684 -3.9684 -3.8883 -3.8883 -3.4647 -3.4647 -3.1544 -3.1544 -2.8927 -2.8927 -2.7530 -2.7530 -2.6300 -2.6300 -2.4704 -2.4704 -2.4073 -2.4073 -2.2027 -2.2027 -2.1379 -2.1379 -1.9986 -1.9986 -1.9865 -1.9865 -1.9743 -1.9743 -1.9531 -1.9531 -1.8352 -1.8352 -1.7777 -1.7777 -1.6897 -1.6897 -1.6073 -1.6073 -1.5002 -1.5002 -1.4356 -1.4356 -1.4143 -1.4143 -1.3958 -1.3958 -1.2938 -1.2938 -1.2638 -1.2638 -1.2433 -1.2433 -1.2284 -1.2284 -1.1807 -1.1807 -1.1686 -1.1686 -1.1089 -1.1089 -0.7830 -0.7830 -0.7669 -0.7669 -0.7075 -0.7075 -0.6980 -0.6980 -0.6687 -0.6687 -0.5951 -0.5951 1.6137 1.6137 1.6915 1.6915 5.5285 5.5285 5.8870 5.8870 6.5065 6.5065 6.8622 6.8622 7.6683 7.6683 7.7371 7.7371 10.2508 10.2508 10.3456 10.3456 10.7963 10.7963 10.8320 10.8320 11.0254 11.0254 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 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 = 0.2500-0.0000 0.2605 ( 11962 PWs) bands (ev): -25.7288 -25.7288 -25.7259 -25.7259 -21.9257 -21.9257 -21.8928 -21.8928 -21.7178 -21.7178 -21.7151 -21.7151 -20.9720 -20.9720 -20.9670 -20.9670 -20.9321 -20.9321 -20.9248 -20.9248 -20.8926 -20.8926 -20.8848 -20.8848 -20.1928 -20.1928 -20.1859 -20.1859 -20.1813 -20.1813 -20.1636 -20.1636 -11.3888 -11.3888 -11.3756 -11.3756 -7.7995 -7.7995 -7.7646 -7.7646 -7.4775 -7.4775 -7.3098 -7.3098 -7.1013 -7.1013 -6.9395 -6.9395 -6.6322 -6.6322 -6.6252 -6.6252 -4.2949 -4.2949 -4.2668 -4.2668 -4.0826 -4.0826 -4.0577 -4.0577 -3.9870 -3.9870 -3.9652 -3.9652 -3.3767 -3.3767 -3.2206 -3.2206 -2.8199 -2.8199 -2.7310 -2.7310 -2.5236 -2.5236 -2.4918 -2.4918 -2.3678 -2.3678 -2.2265 -2.2265 -2.1768 -2.1768 -2.0813 -2.0813 -2.0179 -2.0179 -1.9746 -1.9746 -1.9374 -1.9374 -1.8807 -1.8807 -1.7113 -1.7113 -1.5529 -1.5529 -1.5295 -1.5295 -1.5070 -1.5070 -1.4543 -1.4543 -1.3931 -1.3931 -1.3798 -1.3798 -1.3393 -1.3393 -1.2806 -1.2806 -1.2614 -1.2614 -1.2423 -1.2423 -1.2202 -1.2202 -1.2029 -1.2029 -1.1872 -1.1872 -0.7465 -0.7465 -0.7309 -0.7309 -0.7081 -0.7081 -0.6864 -0.6864 -0.6682 -0.6682 -0.6149 -0.6149 1.6396 1.6396 1.6784 1.6784 5.6702 5.6702 5.8534 5.8534 6.5830 6.5830 6.7585 6.7585 7.7582 7.7582 7.8003 7.8003 10.1525 10.1525 10.2458 10.2458 10.5489 10.5489 10.6753 10.6753 10.8524 10.8524 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 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 = 0.2500 0.1975-0.1953 ( 11971 PWs) bands (ev): -25.7287 -25.7287 -25.7258 -25.7258 -21.9229 -21.9229 -21.8899 -21.8899 -21.7226 -21.7226 -21.7201 -21.7201 -20.9756 -20.9756 -20.9701 -20.9701 -20.9326 -20.9326 -20.9253 -20.9253 -20.8916 -20.8916 -20.8718 -20.8718 -20.1955 -20.1955 -20.1839 -20.1839 -20.1805 -20.1805 -20.1660 -20.1660 -11.3818 -11.3818 -11.3685 -11.3685 -7.9362 -7.9362 -7.9214 -7.9214 -7.3538 -7.3538 -7.1838 -7.1838 -7.0786 -7.0786 -6.8901 -6.8901 -6.6342 -6.6342 -6.6273 -6.6273 -4.3134 -4.3134 -4.2694 -4.2694 -4.0770 -4.0770 -4.0468 -4.0468 -3.9796 -3.9796 -3.9399 -3.9399 -3.3795 -3.3795 -3.2260 -3.2260 -2.8297 -2.8297 -2.7615 -2.7615 -2.5774 -2.5774 -2.5427 -2.5427 -2.3601 -2.3601 -2.3040 -2.3040 -2.1996 -2.1996 -2.0756 -2.0756 -2.0272 -2.0272 -1.9764 -1.9764 -1.8945 -1.8945 -1.8179 -1.8179 -1.7514 -1.7514 -1.6209 -1.6209 -1.5332 -1.5332 -1.4210 -1.4210 -1.3961 -1.3961 -1.3752 -1.3752 -1.3540 -1.3540 -1.3290 -1.3290 -1.2960 -1.2960 -1.2727 -1.2727 -1.2235 -1.2235 -1.1988 -1.1988 -1.1829 -1.1829 -1.1489 -1.1489 -0.7586 -0.7586 -0.7259 -0.7259 -0.6992 -0.6992 -0.6750 -0.6750 -0.6610 -0.6610 -0.6281 -0.6281 1.5630 1.5630 1.6018 1.6018 5.7529 5.7529 5.9514 5.9514 6.5120 6.5120 6.6980 6.6980 7.7362 7.7362 7.7738 7.7738 10.0512 10.0512 10.1504 10.1504 10.7122 10.7122 10.7916 10.7916 11.0477 11.0477 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 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 = 0.2500 0.1975 0.0652 ( 11969 PWs) bands (ev): -25.7293 -25.7293 -25.7253 -25.7253 -21.9242 -21.9242 -21.8749 -21.8749 -21.7330 -21.7330 -21.7276 -21.7276 -20.9751 -20.9751 -20.9657 -20.9657 -20.9314 -20.9314 -20.9231 -20.9231 -20.8849 -20.8849 -20.8769 -20.8769 -20.2045 -20.2045 -20.1853 -20.1853 -20.1793 -20.1793 -20.1634 -20.1634 -11.3841 -11.3841 -11.3661 -11.3661 -7.9414 -7.9414 -7.9235 -7.9235 -7.3824 -7.3824 -7.1809 -7.1809 -7.0788 -7.0788 -6.8488 -6.8488 -6.6402 -6.6402 -6.6310 -6.6310 -4.3162 -4.3162 -4.2557 -4.2557 -4.0569 -4.0569 -4.0292 -4.0292 -3.9654 -3.9654 -3.9111 -3.9111 -3.4174 -3.4174 -3.2109 -3.2109 -2.8540 -2.8540 -2.7723 -2.7723 -2.6393 -2.6393 -2.5346 -2.5346 -2.3665 -2.3665 -2.3095 -2.3095 -2.1858 -2.1858 -2.0712 -2.0712 -1.9634 -1.9634 -1.9499 -1.9499 -1.9105 -1.9105 -1.8455 -1.8455 -1.8179 -1.8179 -1.6566 -1.6566 -1.5214 -1.5214 -1.4133 -1.4133 -1.3886 -1.3886 -1.3671 -1.3671 -1.3528 -1.3528 -1.3149 -1.3149 -1.2727 -1.2727 -1.2577 -1.2577 -1.2308 -1.2308 -1.2125 -1.2125 -1.1867 -1.1867 -1.1112 -1.1112 -0.7678 -0.7678 -0.7387 -0.7387 -0.6952 -0.6952 -0.6813 -0.6813 -0.6692 -0.6692 -0.6205 -0.6205 1.5497 1.5497 1.6073 1.6073 5.6862 5.6862 5.9551 5.9551 6.4811 6.4811 6.7366 6.7366 7.6880 7.6880 7.7364 7.7364 10.1721 10.1721 10.2602 10.2602 10.7499 10.7499 10.8382 10.8382 11.0500 11.0500 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 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 = 0.2500 0.1975-0.4558 ( 11970 PWs) bands (ev): -25.7277 -25.7277 -25.7267 -25.7267 -21.9188 -21.9188 -21.9060 -21.9060 -21.7138 -21.7138 -21.7127 -21.7127 -20.9854 -20.9854 -20.9696 -20.9696 -20.9302 -20.9302 -20.9274 -20.9274 -20.8882 -20.8882 -20.8764 -20.8764 -20.1855 -20.1855 -20.1818 -20.1818 -20.1809 -20.1809 -20.1713 -20.1713 -11.3775 -11.3775 -11.3729 -11.3729 -7.9292 -7.9292 -7.9215 -7.9215 -7.2993 -7.2993 -7.2318 -7.2318 -7.0317 -7.0317 -6.9581 -6.9581 -6.6276 -6.6276 -6.6249 -6.6249 -4.3089 -4.3089 -4.2860 -4.2860 -4.0906 -4.0906 -4.0725 -4.0725 -3.9842 -3.9842 -3.9724 -3.9724 -3.3207 -3.3207 -3.2639 -3.2639 -2.7697 -2.7697 -2.7326 -2.7326 -2.5944 -2.5944 -2.5629 -2.5629 -2.3483 -2.3483 -2.3112 -2.3112 -2.1455 -2.1455 -2.0732 -2.0732 -2.0589 -2.0589 -2.0356 -2.0356 -1.8267 -1.8267 -1.7740 -1.7740 -1.7484 -1.7484 -1.6746 -1.6746 -1.5297 -1.5297 -1.4608 -1.4608 -1.3985 -1.3985 -1.3607 -1.3607 -1.3185 -1.3185 -1.3017 -1.3017 -1.2925 -1.2925 -1.2745 -1.2745 -1.2305 -1.2305 -1.2212 -1.2212 -1.2007 -1.2007 -1.1853 -1.1853 -0.7425 -0.7425 -0.7337 -0.7337 -0.6853 -0.6853 -0.6708 -0.6708 -0.6528 -0.6528 -0.6419 -0.6419 1.5768 1.5768 1.5956 1.5956 5.8457 5.8457 5.9229 5.9229 6.5648 6.5648 6.6370 6.6370 7.7919 7.7919 7.8106 7.8106 9.9485 9.9485 10.0404 10.0404 10.6601 10.6601 10.7134 10.7134 10.9661 10.9661 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 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 = 0.2500-0.3949 0.3905 ( 11942 PWs) bands (ev): -25.7271 -25.7271 -25.7271 -25.7271 -21.9146 -21.9146 -21.9132 -21.9132 -21.7122 -21.7122 -21.7118 -21.7118 -20.9931 -20.9931 -20.9763 -20.9763 -20.9303 -20.9303 -20.9303 -20.9303 -20.8832 -20.8832 -20.8651 -20.8651 -20.1822 -20.1822 -20.1813 -20.1813 -20.1775 -20.1775 -20.1763 -20.1763 -11.3683 -11.3683 -11.3680 -11.3680 -8.0241 -8.0241 -8.0220 -8.0220 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3949 0.6510 ( 11991 PWs) bands (ev): -25.7272 -25.7272 -25.7272 -25.7272 -21.9041 -21.9041 -21.9033 -21.9033 -21.7267 -21.7267 -21.7264 -21.7264 -20.9780 -20.9780 -20.9682 -20.9682 -20.9307 -20.9307 -20.9256 -20.9256 -20.8848 -20.8848 -20.8734 -20.8734 -20.1851 -20.1851 -20.1846 -20.1846 -20.1792 -20.1792 -20.1787 -20.1787 -11.3681 -11.3681 -11.3680 -11.3680 -8.0299 -8.0299 -8.0288 -8.0288 -7.2293 -7.2293 -7.2280 -7.2280 -6.9129 -6.9129 -6.9107 -6.9107 -6.6339 -6.6339 -6.6327 -6.6327 -4.2573 -4.2573 -4.2468 -4.2468 -4.0776 -4.0776 -4.0704 -4.0704 -3.9891 -3.9891 -3.9701 -3.9701 -3.3120 -3.3120 -3.3114 -3.3114 -2.8015 -2.8015 -2.7964 -2.7964 -2.6135 -2.6135 -2.6057 -2.6057 -2.3524 -2.3524 -2.3412 -2.3412 -2.1905 -2.1905 -2.1774 -2.1774 -1.9668 -1.9668 -1.9564 -1.9564 -1.8985 -1.8985 -1.8974 -1.8974 -1.6618 -1.6618 -1.6572 -1.6572 -1.4541 -1.4541 -1.4296 -1.4296 -1.3657 -1.3657 -1.3501 -1.3501 -1.3233 -1.3233 -1.3128 -1.3128 -1.2816 -1.2816 -1.2659 -1.2659 -1.2351 -1.2351 -1.2144 -1.2144 -1.1465 -1.1465 -1.1402 -1.1402 -0.7323 -0.7323 -0.7298 -0.7298 -0.6830 -0.6830 -0.6790 -0.6790 -0.6498 -0.6498 -0.6475 -0.6475 1.5017 1.5017 1.5047 1.5047 5.9620 5.9620 5.9640 5.9640 6.5114 6.5114 6.5143 6.5143 7.7300 7.7300 7.7345 7.7345 10.0604 10.0604 10.1256 10.1256 10.7621 10.7621 10.7971 10.7971 11.2360 11.2360 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 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11984 PWs) bands (ev): -25.7282 -25.7282 -25.7256 -25.7256 -21.9098 -21.9098 -21.8718 -21.8718 -21.7281 -21.7281 -21.7229 -21.7229 -20.9667 -20.9667 -20.9633 -20.9633 -20.9330 -20.9330 -20.9321 -20.9321 -20.8956 -20.8956 -20.8864 -20.8864 -20.2078 -20.2078 -20.2025 -20.2025 -20.1881 -20.1881 -20.1564 -20.1564 -11.3848 -11.3848 -11.3757 -11.3757 -7.7756 -7.7756 -7.7410 -7.7410 -7.4929 -7.4929 -7.3402 -7.3402 -7.0172 -7.0172 -6.8469 -6.8469 -6.6150 -6.6150 -6.6092 -6.6092 -4.4130 -4.4130 -4.3895 -4.3895 -4.0934 -4.0934 -4.0624 -4.0624 -3.9681 -3.9681 -3.9474 -3.9474 -3.3543 -3.3543 -3.2167 -3.2167 -2.7417 -2.7417 -2.7082 -2.7082 -2.4124 -2.4124 -2.3781 -2.3781 -2.3037 -2.3037 -2.2290 -2.2290 -2.1642 -2.1642 -2.1535 -2.1535 -1.9280 -1.9280 -1.9232 -1.9232 -1.8905 -1.8905 -1.8365 -1.8365 -1.7103 -1.7103 -1.6603 -1.6603 -1.5728 -1.5728 -1.5520 -1.5520 -1.5342 -1.5342 -1.5159 -1.5159 -1.3980 -1.3980 -1.3690 -1.3690 -1.3526 -1.3526 -1.3124 -1.3124 -1.2837 -1.2837 -1.2720 -1.2720 -1.2080 -1.2080 -1.1913 -1.1913 -0.7888 -0.7888 -0.7857 -0.7857 -0.7570 -0.7570 -0.7055 -0.7055 -0.6732 -0.6732 -0.6088 -0.6088 1.6277 1.6277 1.6741 1.6741 6.0035 6.0035 6.1317 6.1317 6.4647 6.4647 6.5774 6.5774 7.7948 7.7948 7.8619 7.8619 10.1455 10.1455 10.2610 10.2610 10.5179 10.5179 10.5783 10.5783 10.8752 10.8753 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 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 =-0.5000 0.1975-0.1953 ( 11980 PWs) bands (ev): -25.7281 -25.7281 -25.7256 -25.7256 -21.9085 -21.9085 -21.8708 -21.8708 -21.7290 -21.7290 -21.7242 -21.7242 -20.9740 -20.9740 -20.9665 -20.9665 -20.9422 -20.9422 -20.9336 -20.9336 -20.8943 -20.8943 -20.8708 -20.8708 -20.2040 -20.2040 -20.1992 -20.1992 -20.1891 -20.1891 -20.1580 -20.1580 -11.3779 -11.3779 -11.3686 -11.3686 -7.8480 -7.8480 -7.8116 -7.8116 -7.4390 -7.4390 -7.2244 -7.2244 -7.1154 -7.1154 -6.8801 -6.8801 -6.6217 -6.6217 -6.6140 -6.6140 -4.2869 -4.2869 -4.2576 -4.2576 -4.0587 -4.0587 -4.0262 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-0.7201 -0.7201 -0.7014 -0.7014 -0.6107 -0.6107 1.5372 1.5372 1.6083 1.6083 5.8984 5.8984 6.0430 6.0430 6.5163 6.5163 6.6403 6.6403 7.7701 7.7701 7.8447 7.8447 10.3339 10.3339 10.4256 10.4256 10.7143 10.7143 10.7939 10.7939 10.9432 10.9432 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 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 =-0.5000 0.1975-0.4558 ( 11976 PWs) bands (ev): -25.7273 -25.7273 -25.7263 -25.7263 -21.8981 -21.8981 -21.8834 -21.8834 -21.7259 -21.7259 -21.7238 -21.7238 -20.9794 -20.9794 -20.9680 -20.9680 -20.9430 -20.9430 -20.9368 -20.9368 -20.8876 -20.8876 -20.8733 -20.8733 -20.2029 -20.2029 -20.2003 -20.2003 -20.1767 -20.1767 -20.1643 -20.1643 -11.3744 -11.3744 -11.3712 -11.3712 -7.8381 -7.8381 -7.8219 -7.8219 -7.3741 -7.3741 -7.2950 -7.2950 -7.0459 -7.0459 -6.9615 -6.9615 -6.6129 -6.6129 -6.6106 -6.6106 -4.2875 -4.2875 -4.2695 -4.2695 -4.0669 -4.0669 -4.0453 -4.0453 -3.9411 -3.9411 -3.9292 -3.9292 -3.3150 -3.3150 -3.2681 -3.2681 -2.7176 -2.7176 -2.7104 -2.7104 -2.5535 -2.5535 -2.4911 -2.4911 -2.3638 -2.3638 -2.3116 -2.3116 -2.1744 -2.1744 -2.1328 -2.1328 -2.0415 -2.0415 -2.0164 -2.0164 -1.7510 -1.7510 -1.7249 -1.7249 -1.6657 -1.6657 -1.6617 -1.6617 -1.6057 -1.6057 -1.5271 -1.5271 -1.4801 -1.4801 -1.4639 -1.4639 -1.4492 -1.4492 -1.3982 -1.3982 -1.3413 -1.3413 -1.3391 -1.3391 -1.2758 -1.2758 -1.2524 -1.2524 -1.2132 -1.2132 -1.1789 -1.1789 -0.7601 -0.7601 -0.7585 -0.7585 -0.7155 -0.7155 -0.7015 -0.7015 -0.6585 -0.6585 -0.6351 -0.6351 1.5690 1.5690 1.5907 1.5907 6.1061 6.1061 6.1600 6.1600 6.4921 6.4921 6.5445 6.5445 7.8213 7.8213 7.8504 7.8504 10.1337 10.1337 10.1958 10.1958 10.4380 10.4380 10.5139 10.5139 11.0983 11.0983 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 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 =-0.5000-0.3949 0.3905 ( 11980 PWs) bands (ev): -25.7267 -25.7267 -25.7267 -25.7267 -21.8908 -21.8908 -21.8896 -21.8896 -21.7247 -21.7247 -21.7245 -21.7245 -20.9889 -20.9889 -20.9748 -20.9748 -20.9487 -20.9487 -20.9443 -20.9443 -20.8803 -20.8803 -20.8605 -20.8605 -20.1986 -20.1986 -20.1976 -20.1976 -20.1704 -20.1704 -20.1691 -20.1691 -11.3655 -11.3655 -11.3653 -11.3653 -7.8895 -7.8895 -7.8884 -7.8884 -7.2016 -7.2016 -7.1985 -7.1985 -7.1392 -7.1392 -7.1350 -7.1350 -6.6127 -6.6127 -6.6127 -6.6127 -4.1687 -4.1687 -4.1673 -4.1673 -3.9977 -3.9977 -3.9956 -3.9956 -3.9040 -3.9040 -3.9012 -3.9012 -3.3028 -3.3028 -3.2991 -3.2991 -2.7685 -2.7685 -2.7533 -2.7533 -2.6800 -2.6800 -2.6783 -2.6783 -2.3581 -2.3581 -2.3536 -2.3536 -2.1668 -2.1668 -2.1564 -2.1564 -1.9860 -1.9860 -1.9812 -1.9812 -1.7179 -1.7179 -1.7164 -1.7164 -1.6621 -1.6621 -1.6504 -1.6504 -1.6057 -1.6057 -1.5943 -1.5943 -1.4984 -1.4984 -1.4776 -1.4776 -1.4737 -1.4737 -1.4518 -1.4518 -1.2696 -1.2696 -1.2650 -1.2650 -1.2619 -1.2619 -1.2417 -1.2417 -1.1947 -1.1947 -1.1601 -1.1601 -0.7364 -0.7364 -0.7351 -0.7351 -0.6871 -0.6871 -0.6849 -0.6849 -0.6593 -0.6593 -0.6569 -0.6569 1.5045 1.5045 1.5093 1.5093 6.1703 6.1703 6.1709 6.1709 6.5273 6.5273 6.5337 6.5337 7.8375 7.8375 7.8420 7.8420 10.0420 10.0420 10.1555 10.1555 10.5654 10.5654 10.5694 10.5694 11.4150 11.4151 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 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 =-0.5000-0.3949 0.6510 ( 11984 PWs) bands (ev): -25.7268 -25.7268 -25.7268 -25.7268 -21.8892 -21.8892 -21.8886 -21.8886 -21.7277 -21.7277 -21.7277 -21.7277 -20.9783 -20.9783 -20.9706 -20.9706 -20.9433 -20.9433 -20.9326 -20.9326 -20.8874 -20.8874 -20.8733 -20.8733 -20.1983 -20.1983 -20.1979 -20.1979 -20.1749 -20.1749 -20.1742 -20.1742 -11.3662 -11.3662 -11.3661 -11.3661 -7.8893 -7.8893 -7.8887 -7.8887 -7.3037 -7.3037 -7.3025 -7.3025 -7.0208 -7.0208 -7.0182 -7.0182 -6.6231 -6.6231 -6.6218 -6.6218 -4.1564 -4.1564 -4.1341 -4.1341 -3.9799 -3.9799 -3.9544 -3.9544 -3.8986 -3.8986 -3.8940 -3.8940 -3.3185 -3.3185 -3.3168 -3.3168 -2.7855 -2.7855 -2.7789 -2.7789 -2.7364 -2.7364 -2.7346 -2.7346 -2.3078 -2.3078 -2.2970 -2.2970 -2.1829 -2.1829 -2.1680 -2.1680 -1.9718 -1.9718 -1.9638 -1.9638 -1.8950 -1.8950 -1.8913 -1.8913 -1.6307 -1.6307 -1.6209 -1.6209 -1.5701 -1.5701 -1.5672 -1.5672 -1.4469 -1.4469 -1.4307 -1.4307 -1.4013 -1.4013 -1.3723 -1.3723 -1.3191 -1.3191 -1.3121 -1.3121 -1.2432 -1.2432 -1.2175 -1.2175 -1.1526 -1.1526 -1.1379 -1.1379 -0.7474 -0.7474 -0.7454 -0.7454 -0.7049 -0.7049 -0.7025 -0.7025 -0.6602 -0.6602 -0.6586 -0.6586 1.4981 1.4981 1.5005 1.5005 6.0322 6.0322 6.0323 6.0323 6.5732 6.5732 6.5764 6.5764 7.8138 7.8138 7.8162 7.8162 10.3222 10.3222 10.4211 10.4211 10.6383 10.6383 10.6884 10.6884 11.2274 11.2274 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 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 -0.1829 ev ! total energy = -822.72233071 Ry Harris-Foulkes estimate = -822.72233066 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -441.41614057 Ry hartree contribution = 287.63166289 Ry xc contribution = -191.35762212 Ry ewald contribution = -477.58023091 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file SbClxOF3x2.save init_run : 6.99s CPU 7.15s WALL ( 1 calls) electrons : 341.99s CPU 345.19s WALL ( 1 calls) Called by init_run: wfcinit : 6.32s CPU 6.41s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 299.48s CPU 302.00s WALL ( 16 calls) sum_band : 40.00s CPU 40.46s WALL ( 16 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 17 calls) v_h : 0.01s CPU 0.02s WALL ( 17 calls) v_xc : 0.18s CPU 0.17s WALL ( 17 calls) newd : 2.19s CPU 2.22s WALL ( 17 calls) mix_rho : 0.14s CPU 0.14s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.36s WALL ( 693 calls) cegterg : 295.01s CPU 297.40s WALL ( 336 calls) Called by sum_band: sum_band:bec : 2.59s CPU 2.56s WALL ( 336 calls) addusdens : 1.75s CPU 1.76s WALL ( 16 calls) Called by *egterg: h_psi : 190.00s CPU 192.31s WALL ( 1435 calls) s_psi : 13.14s CPU 13.13s WALL ( 1435 calls) g_psi : 0.20s CPU 0.20s WALL ( 1078 calls) cdiaghg : 69.12s CPU 69.29s WALL ( 1414 calls) cegterg:over : 11.75s CPU 11.74s WALL ( 1078 calls) cegterg:upda : 7.36s CPU 7.34s WALL ( 1078 calls) cegterg:last : 2.86s CPU 2.88s WALL ( 336 calls) cdiaghg:chol : 2.83s CPU 2.91s WALL ( 1414 calls) cdiaghg:inve : 2.45s CPU 2.39s WALL ( 1414 calls) cdiaghg:para : 4.89s CPU 4.94s WALL ( 2828 calls) Called by h_psi: h_psi:vloc : 166.14s CPU 168.38s WALL ( 1435 calls) h_psi:vnl : 23.58s CPU 23.63s WALL ( 1435 calls) add_vuspsi : 11.52s CPU 11.53s WALL ( 1435 calls) General routines calbec : 16.47s CPU 16.55s WALL ( 1771 calls) fft : 0.48s CPU 0.50s WALL ( 511 calls) ffts : 0.08s CPU 0.08s WALL ( 132 calls) fftw : 188.95s CPU 191.25s WALL ( 680920 calls) interpolate : 0.21s CPU 0.20s WALL ( 132 calls) Parallel routines fft_scatter : 115.87s CPU 117.53s WALL ( 681563 calls) PWSCF : 6m 1.52s CPU 6m 8.75s WALL This run was terminated on: 9:50:13 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=