Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:15:56 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 2730 1312 191 Max 53 33 10 2736 1338 197 Sum 3777 2327 649 196777 95471 14047 bravais-lattice index = 14 lattice parameter (alat) = 10.5163 a.u. unit-cell volume = 1998.2480 (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)= 10.516325 celldm(2)= 1.330818 celldm(3)= 1.337466 celldm(4)= 0.019808 celldm(5)= -0.235702 celldm(6)= -0.115561 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.153791 1.321902 0.000000 ) a(3) = ( -0.315243 -0.010004 1.299745 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.116341 0.243438 ) b(2) = ( 0.000000 0.756486 0.005823 ) b(3) = ( 0.000000 0.000000 0.769382 ) 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 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 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) Sb 5.00 121.76000 Sb( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2564605), wk = 0.0555556 k( 3) = ( 0.0000000 0.2521620 0.0019409), wk = 0.0555556 k( 4) = ( 0.0000000 0.2521620 0.2584014), wk = 0.0555556 k( 5) = ( 0.0000000 0.2521620 -0.2545196), wk = 0.0555556 k( 6) = ( 0.2500000 0.0290852 0.0608595), wk = 0.0555556 k( 7) = ( 0.2500000 0.0290852 0.3173200), wk = 0.0555556 k( 8) = ( 0.2500000 0.0290852 -0.1956010), wk = 0.0555556 k( 9) = ( 0.2500000 0.2812472 0.0628004), wk = 0.0555556 k( 10) = ( 0.2500000 0.2812472 0.3192609), wk = 0.0555556 k( 11) = ( 0.2500000 0.2812472 -0.1936602), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2230768 0.0589186), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2230768 0.3153791), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2230768 -0.1975419), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0581704 -0.1217189), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0581704 0.1347416), wk = 0.0555556 k( 17) = ( -0.5000000 0.1939916 -0.1197780), wk = 0.0555556 k( 18) = ( -0.5000000 0.1939916 0.1366825), wk = 0.0555556 k( 19) = ( -0.5000000 0.1939916 -0.3762386), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 196777 G-vectors FFT dimensions: ( 64, 81, 81) Smooth grid: 95471 G-vectors FFT dimensions: ( 48, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 344, 154) NL pseudopotentials 0.94 Mb ( 172, 360) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2732) G-vector shells 0.02 Mb ( 2641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.23 Mb ( 344, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.69 Mb ( 360, 2, 154) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.99851, renormalised to 128.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 75.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 23.2 secs total energy = -781.22613336 Ry Harris-Foulkes estimate = -783.81709510 Ry estimated scf accuracy < 3.54984269 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 3.0 total cpu time spent up to now is 42.1 secs total energy = -782.14253666 Ry Harris-Foulkes estimate = -783.72094374 Ry estimated scf accuracy < 3.15977741 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 3.0 total cpu time spent up to now is 55.2 secs total energy = -782.77686196 Ry Harris-Foulkes estimate = -782.78760738 Ry estimated scf accuracy < 0.02536906 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 4.7 total cpu time spent up to now is 78.9 secs total energy = -782.80069305 Ry Harris-Foulkes estimate = -782.81150614 Ry estimated scf accuracy < 0.02619579 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 2.9 negative rho (up, down): 8.463E-05 0.000E+00 total cpu time spent up to now is 91.1 secs total energy = -782.80585630 Ry Harris-Foulkes estimate = -782.80527815 Ry estimated scf accuracy < 0.00173722 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 3.2 negative rho (up, down): 6.205E-05 0.000E+00 total cpu time spent up to now is 106.8 secs total energy = -782.80702556 Ry Harris-Foulkes estimate = -782.80741923 Ry estimated scf accuracy < 0.00185270 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 1.0 total cpu time spent up to now is 116.4 secs total energy = -782.80049389 Ry Harris-Foulkes estimate = -782.80704206 Ry estimated scf accuracy < 0.00170538 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 2.9 total cpu time spent up to now is 131.9 secs total energy = -782.80438991 Ry Harris-Foulkes estimate = -782.80415822 Ry estimated scf accuracy < 0.00012904 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.9 total cpu time spent up to now is 146.4 secs total energy = -782.80452565 Ry Harris-Foulkes estimate = -782.80454455 Ry estimated scf accuracy < 0.00017513 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 1.1 total cpu time spent up to now is 156.0 secs total energy = -782.80386633 Ry Harris-Foulkes estimate = -782.80452725 Ry estimated scf accuracy < 0.00016099 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 3.0 total cpu time spent up to now is 172.4 secs total energy = -782.80428669 Ry Harris-Foulkes estimate = -782.80424941 Ry estimated scf accuracy < 0.00001297 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.5 total cpu time spent up to now is 186.7 secs total energy = -782.80419038 Ry Harris-Foulkes estimate = -782.80431426 Ry estimated scf accuracy < 0.00003350 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 202.0 secs total energy = -782.80424418 Ry Harris-Foulkes estimate = -782.80425099 Ry estimated scf accuracy < 0.00000312 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 2.7 total cpu time spent up to now is 216.4 secs total energy = -782.80425110 Ry Harris-Foulkes estimate = -782.80424964 Ry estimated scf accuracy < 0.00000054 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 229.8 secs total energy = -782.80424926 Ry Harris-Foulkes estimate = -782.80425176 Ry estimated scf accuracy < 0.00000110 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 243.2 secs total energy = -782.80424888 Ry Harris-Foulkes estimate = -782.80425016 Ry estimated scf accuracy < 0.00000037 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 258.1 secs total energy = -782.80424969 Ry Harris-Foulkes estimate = -782.80424964 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 2.9 total cpu time spent up to now is 272.7 secs total energy = -782.80424973 Ry Harris-Foulkes estimate = -782.80424971 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 2.0 total cpu time spent up to now is 284.2 secs total energy = -782.80424966 Ry Harris-Foulkes estimate = -782.80424974 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 2.2 total cpu time spent up to now is 298.1 secs total energy = -782.80424971 Ry Harris-Foulkes estimate = -782.80424970 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 2.4 total cpu time spent up to now is 313.8 secs total energy = -782.80424962 Ry Harris-Foulkes estimate = -782.80424974 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 3.0 total cpu time spent up to now is 329.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11927 PWs) bands (ev): -25.1016 -25.1016 -25.0932 -25.0932 -23.9489 -23.9489 -23.9472 -23.9472 -21.8549 -21.8549 -21.8007 -21.8007 -21.1445 -21.1445 -21.1412 -21.1412 -20.8098 -20.8098 -20.7942 -20.7942 -20.6097 -20.6097 -20.5813 -20.5813 -19.4518 -19.4518 -19.2457 -19.2457 -18.5194 -18.5194 -18.2316 -18.2316 -9.7542 -9.7542 -8.6897 -8.6897 -8.5815 -8.5815 -7.4316 -7.4316 -6.7122 -6.7122 -6.5456 -6.5456 -6.2570 -6.2570 -6.1766 -6.1766 -5.6944 -5.6944 -5.6708 -5.6708 -4.5522 -4.5522 -4.5467 -4.5467 -4.4180 -4.4180 -4.3476 -4.3476 -4.3024 -4.3024 -4.1266 -4.1266 -4.0265 -4.0265 -3.9249 -3.9249 -3.7322 -3.7322 -3.6053 -3.6053 -3.5524 -3.5524 -3.2414 -3.2414 -2.8092 -2.8092 -2.7110 -2.7110 -2.4353 -2.4353 -2.3731 -2.3731 -2.2965 -2.2965 -2.1306 -2.1306 -2.0795 -2.0795 -2.0349 -2.0349 -1.9418 -1.9418 -1.8365 -1.8365 -1.7853 -1.7853 -1.6681 -1.6681 -1.6378 -1.6378 -1.5277 -1.5277 -1.4675 -1.4675 -1.4205 -1.4205 -1.3594 -1.3594 -1.3079 -1.3079 -1.2761 -1.2761 -1.1797 -1.1797 -1.1289 -1.1289 -1.0057 -1.0057 -0.9612 -0.9612 -0.9499 -0.9499 -0.8809 -0.8809 -0.5726 -0.5726 4.5134 4.5134 5.2466 5.2466 8.6483 8.6483 8.6917 8.6917 9.0829 9.0829 9.4175 9.4175 9.4294 9.4294 9.5755 9.5755 9.9608 9.9608 10.0121 10.0121 10.0578 10.0578 10.4605 10.4605 10.7596 10.7596 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 0.2565 ( 11940 PWs) bands (ev): -25.1004 -25.1004 -25.0941 -25.0941 -23.9490 -23.9490 -23.9475 -23.9475 -21.8456 -21.8456 -21.8156 -21.8156 -21.1460 -21.1460 -21.1401 -21.1401 -20.8079 -20.8079 -20.7913 -20.7913 -20.6014 -20.6014 -20.5862 -20.5862 -19.4499 -19.4499 -19.2467 -19.2467 -18.5189 -18.5189 -18.2347 -18.2347 -9.7562 -9.7562 -8.6964 -8.6964 -8.6281 -8.6281 -7.4213 -7.4213 -6.7173 -6.7173 -6.5547 -6.5547 -6.2308 -6.2308 -6.1097 -6.1097 -5.6189 -5.6189 -5.5441 -5.5441 -4.6364 -4.6364 -4.5786 -4.5786 -4.5117 -4.5117 -4.3969 -4.3969 -4.3460 -4.3460 -4.2220 -4.2220 -4.0411 -4.0411 -3.8985 -3.8985 -3.6840 -3.6840 -3.6315 -3.6315 -3.5004 -3.5004 -3.1291 -3.1291 -2.7564 -2.7564 -2.7033 -2.7033 -2.4323 -2.4323 -2.4007 -2.4007 -2.3110 -2.3110 -2.1771 -2.1771 -2.1368 -2.1368 -2.0523 -2.0523 -2.0030 -2.0030 -1.8156 -1.8156 -1.6983 -1.6983 -1.6826 -1.6826 -1.6380 -1.6380 -1.5365 -1.5365 -1.4644 -1.4644 -1.3729 -1.3729 -1.3449 -1.3449 -1.3202 -1.3202 -1.2627 -1.2627 -1.1715 -1.1715 -1.1147 -1.1147 -1.0303 -1.0303 -1.0149 -1.0149 -0.9435 -0.9435 -0.8825 -0.8825 -0.5898 -0.5898 4.7777 4.7777 5.1490 5.1490 8.2789 8.2789 8.5314 8.5314 9.0306 9.0306 9.1992 9.1992 9.5032 9.5032 9.5847 9.5847 9.9807 9.9807 10.2647 10.2647 10.4251 10.4251 10.5872 10.5872 10.8837 10.8837 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 0.2522 0.0019 ( 11931 PWs) bands (ev): -25.0998 -25.0998 -25.0945 -25.0945 -23.9487 -23.9487 -23.9475 -23.9475 -21.8479 -21.8479 -21.8130 -21.8130 -21.1427 -21.1427 -21.1410 -21.1410 -20.8072 -20.8072 -20.7962 -20.7962 -20.6014 -20.6014 -20.5868 -20.5868 -19.4527 -19.4527 -19.2494 -19.2494 -18.5144 -18.5144 -18.2297 -18.2297 -9.7631 -9.7631 -8.6841 -8.6841 -8.6310 -8.6310 -7.3968 -7.3968 -6.6877 -6.6877 -6.5364 -6.5364 -6.2852 -6.2852 -6.1902 -6.1902 -5.6556 -5.6556 -5.6422 -5.6422 -4.5955 -4.5955 -4.5348 -4.5348 -4.4277 -4.4277 -4.3060 -4.3060 -4.2571 -4.2571 -4.1323 -4.1323 -4.0845 -4.0845 -3.9440 -3.9440 -3.6751 -3.6751 -3.6473 -3.6473 -3.5659 -3.5659 -3.1854 -3.1854 -2.8636 -2.8636 -2.6829 -2.6829 -2.4537 -2.4537 -2.3784 -2.3784 -2.2951 -2.2951 -2.1506 -2.1506 -2.0453 -2.0453 -2.0214 -2.0214 -1.9516 -1.9516 -1.7984 -1.7984 -1.7723 -1.7723 -1.6767 -1.6767 -1.6086 -1.6086 -1.5501 -1.5501 -1.4924 -1.4924 -1.4821 -1.4821 -1.3358 -1.3358 -1.3012 -1.3012 -1.2781 -1.2781 -1.2274 -1.2274 -1.1236 -1.1236 -1.0194 -1.0194 -0.9545 -0.9545 -0.9379 -0.9379 -0.9091 -0.9091 -0.5860 -0.5860 4.7832 4.7832 5.1830 5.1830 8.1810 8.1810 8.5858 8.5858 9.1662 9.1662 9.3768 9.3768 9.4445 9.4445 9.4858 9.4858 9.8905 9.8905 9.9981 9.9981 10.4771 10.4771 10.5443 10.5443 10.9517 10.9517 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 0.2522 0.2584 ( 11932 PWs) bands (ev): -25.0990 -25.0990 -25.0950 -25.0950 -23.9488 -23.9488 -23.9476 -23.9476 -21.8446 -21.8446 -21.8210 -21.8210 -21.1453 -21.1453 -21.1395 -21.1395 -20.8051 -20.8051 -20.7926 -20.7926 -20.6124 -20.6124 -20.5735 -20.5735 -19.4509 -19.4509 -19.2507 -19.2507 -18.5138 -18.5138 -18.2326 -18.2326 -9.7693 -9.7693 -8.6897 -8.6897 -8.6680 -8.6680 -7.3947 -7.3947 -6.6938 -6.6938 -6.5393 -6.5393 -6.2643 -6.2643 -6.1324 -6.1324 -5.5616 -5.5616 -5.5118 -5.5118 -4.6518 -4.6518 -4.6042 -4.6042 -4.4985 -4.4985 -4.3843 -4.3843 -4.2788 -4.2788 -4.2021 -4.2021 -4.1237 -4.1237 -3.9245 -3.9245 -3.6847 -3.6847 -3.6178 -3.6178 -3.5231 -3.5231 -3.1280 -3.1280 -2.7601 -2.7601 -2.6937 -2.6937 -2.4916 -2.4916 -2.3705 -2.3705 -2.2930 -2.2930 -2.1381 -2.1381 -2.0772 -2.0772 -1.9976 -1.9976 -1.9671 -1.9671 -1.9152 -1.9152 -1.7313 -1.7313 -1.7041 -1.7041 -1.6647 -1.6647 -1.5589 -1.5589 -1.4687 -1.4687 -1.4030 -1.4030 -1.3372 -1.3372 -1.3064 -1.3064 -1.2707 -1.2707 -1.1732 -1.1732 -1.1037 -1.1037 -1.0409 -1.0409 -1.0014 -1.0014 -0.9274 -0.9274 -0.9045 -0.9045 -0.6126 -0.6126 4.9841 4.9841 5.1603 5.1603 8.0672 8.0672 8.2742 8.2742 9.0137 9.0137 9.1749 9.1749 9.5187 9.5187 9.6705 9.6705 9.9498 9.9498 10.1292 10.1292 10.6386 10.6386 10.7304 10.7304 11.0120 11.0120 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 0.2522-0.2545 ( 11915 PWs) bands (ev): -25.0991 -25.0991 -25.0949 -25.0949 -23.9487 -23.9487 -23.9477 -23.9477 -21.8390 -21.8390 -21.8269 -21.8269 -21.1450 -21.1450 -21.1401 -21.1401 -20.8009 -20.8009 -20.7965 -20.7965 -20.6051 -20.6051 -20.5807 -20.5807 -19.4509 -19.4509 -19.2506 -19.2506 -18.5139 -18.5139 -18.2326 -18.2326 -9.7673 -9.7673 -8.6912 -8.6912 -8.6715 -8.6715 -7.3883 -7.3883 -6.6972 -6.6972 -6.5351 -6.5351 -6.2644 -6.2644 -6.1380 -6.1380 -5.5672 -5.5672 -5.5092 -5.5092 -4.6527 -4.6527 -4.6074 -4.6074 -4.4778 -4.4778 -4.3929 -4.3929 -4.2861 -4.2861 -4.2114 -4.2114 -4.1078 -4.1078 -3.9242 -3.9242 -3.6883 -3.6883 -3.6126 -3.6126 -3.5329 -3.5329 -3.0894 -3.0894 -2.7912 -2.7912 -2.6898 -2.6898 -2.4691 -2.4691 -2.3859 -2.3859 -2.2688 -2.2688 -2.1758 -2.1758 -2.1546 -2.1546 -2.0153 -2.0153 -1.9601 -1.9601 -1.8287 -1.8287 -1.7386 -1.7386 -1.7169 -1.7169 -1.6408 -1.6408 -1.5265 -1.5265 -1.4920 -1.4920 -1.3922 -1.3922 -1.3748 -1.3748 -1.3052 -1.3052 -1.2320 -1.2320 -1.1858 -1.1858 -1.1039 -1.1039 -1.0536 -1.0536 -1.0091 -1.0091 -0.9264 -0.9264 -0.9048 -0.9048 -0.6033 -0.6033 4.9575 4.9575 5.1882 5.1882 8.1007 8.1007 8.2103 8.2103 9.0193 9.0193 9.1601 9.1601 9.5318 9.5318 9.5992 9.5992 10.1203 10.1203 10.1867 10.1867 10.5510 10.5510 10.7474 10.7474 10.9916 10.9916 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 = 0.2500 0.0291 0.0609 ( 11934 PWs) bands (ev): -25.0990 -25.0990 -25.0930 -25.0930 -23.9500 -23.9500 -23.9482 -23.9482 -21.8476 -21.8476 -21.7918 -21.7918 -21.1546 -21.1546 -21.1520 -21.1520 -20.8055 -20.8055 -20.7863 -20.7863 -20.6125 -20.6125 -20.5843 -20.5843 -19.4556 -19.4556 -19.2508 -19.2508 -18.5246 -18.5246 -18.2329 -18.2329 -9.7623 -9.7623 -8.6760 -8.6760 -8.5938 -8.5938 -7.3862 -7.3862 -6.6883 -6.6883 -6.5242 -6.5242 -6.2374 -6.2374 -6.1313 -6.1313 -5.6602 -5.6602 -5.5765 -5.5765 -4.6241 -4.6241 -4.5784 -4.5784 -4.4350 -4.4350 -4.3726 -4.3726 -4.2874 -4.2874 -4.2104 -4.2104 -4.0591 -4.0591 -3.9127 -3.9127 -3.7522 -3.7522 -3.6762 -3.6762 -3.5679 -3.5679 -3.1560 -3.1560 -2.7662 -2.7662 -2.6431 -2.6431 -2.3771 -2.3771 -2.3222 -2.3222 -2.3032 -2.3032 -2.1370 -2.1370 -2.0874 -2.0874 -2.0298 -2.0298 -1.9454 -1.9454 -1.8629 -1.8629 -1.7520 -1.7520 -1.7243 -1.7243 -1.6065 -1.6065 -1.5818 -1.5818 -1.4812 -1.4812 -1.4518 -1.4518 -1.4006 -1.4006 -1.3889 -1.3889 -1.3102 -1.3102 -1.1768 -1.1768 -1.1592 -1.1592 -1.0131 -1.0131 -0.9817 -0.9817 -0.9637 -0.9637 -0.9119 -0.9119 -0.5908 -0.5908 4.7863 4.7863 5.2995 5.2995 8.3064 8.3064 8.8083 8.8083 9.0801 9.0801 9.3794 9.3794 9.4616 9.4616 9.7091 9.7091 9.9371 9.9371 10.0211 10.0211 10.3492 10.3492 10.5515 10.5515 10.6965 10.6965 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 = 0.2500 0.0291 0.3173 ( 11929 PWs) bands (ev): -25.0978 -25.0978 -25.0939 -25.0939 -23.9502 -23.9502 -23.9481 -23.9481 -21.8370 -21.8370 -21.8067 -21.8067 -21.1559 -21.1559 -21.1510 -21.1510 -20.8048 -20.8048 -20.7849 -20.7849 -20.6025 -20.6025 -20.5908 -20.5908 -19.4541 -19.4541 -19.2513 -19.2513 -18.5244 -18.5244 -18.2347 -18.2347 -9.7626 -9.7626 -8.6778 -8.6778 -8.6317 -8.6317 -7.3725 -7.3725 -6.6923 -6.6923 -6.5295 -6.5295 -6.2241 -6.2241 -6.0997 -6.0997 -5.5844 -5.5844 -5.5157 -5.5157 -4.6791 -4.6791 -4.5998 -4.5998 -4.5169 -4.5169 -4.4205 -4.4205 -4.3297 -4.3297 -4.1898 -4.1898 -4.0600 -4.0600 -3.8911 -3.8911 -3.7150 -3.7150 -3.6456 -3.6456 -3.5649 -3.5649 -3.0787 -3.0787 -2.7571 -2.7571 -2.6762 -2.6762 -2.4013 -2.4013 -2.3529 -2.3529 -2.3057 -2.3057 -2.1655 -2.1655 -2.1016 -2.1016 -2.0725 -2.0725 -2.0372 -2.0372 -1.7987 -1.7987 -1.7110 -1.7110 -1.6927 -1.6927 -1.6052 -1.6052 -1.5576 -1.5576 -1.4898 -1.4898 -1.4268 -1.4268 -1.4139 -1.4139 -1.3637 -1.3637 -1.3090 -1.3090 -1.2138 -1.2138 -1.1098 -1.1098 -1.0382 -1.0382 -1.0210 -1.0210 -0.9587 -0.9587 -0.9034 -0.9034 -0.6023 -0.6023 5.0355 5.0355 5.1868 5.1868 8.2012 8.2012 8.5476 8.5476 9.0467 9.0467 9.1545 9.1545 9.5036 9.5036 9.7699 9.7699 9.9430 9.9430 10.1055 10.1055 10.4078 10.4078 10.7955 10.7955 11.1074 11.1074 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 = 0.2500 0.0291-0.1956 ( 11955 PWs) bands (ev): -25.0987 -25.0987 -25.0931 -25.0931 -23.9501 -23.9501 -23.9483 -23.9483 -21.8346 -21.8346 -21.8045 -21.8045 -21.1573 -21.1573 -21.1501 -21.1501 -20.8092 -20.8092 -20.7870 -20.7870 -20.6070 -20.6070 -20.5872 -20.5872 -19.4548 -19.4548 -19.2495 -19.2495 -18.5254 -18.5254 -18.2311 -18.2311 -9.7581 -9.7581 -8.6747 -8.6747 -8.6006 -8.6006 -7.3531 -7.3531 -6.6934 -6.6934 -6.5219 -6.5219 -6.2623 -6.2623 -6.1646 -6.1646 -5.7494 -5.7494 -5.6050 -5.6050 -4.5825 -4.5825 -4.5665 -4.5665 -4.4664 -4.4664 -4.2904 -4.2904 -4.2348 -4.2348 -4.1246 -4.1246 -4.0191 -4.0191 -3.9218 -3.9218 -3.7304 -3.7304 -3.6835 -3.6835 -3.5403 -3.5403 -3.1614 -3.1614 -2.8645 -2.8645 -2.6448 -2.6448 -2.4812 -2.4812 -2.3594 -2.3594 -2.2278 -2.2278 -2.1818 -2.1818 -2.1015 -2.1015 -2.0488 -2.0488 -2.0018 -2.0018 -1.7594 -1.7594 -1.7211 -1.7211 -1.6927 -1.6927 -1.6003 -1.6003 -1.5707 -1.5707 -1.4966 -1.4966 -1.4708 -1.4708 -1.4077 -1.4077 -1.3632 -1.3632 -1.3330 -1.3330 -1.2337 -1.2337 -1.1350 -1.1350 -1.0324 -1.0324 -1.0093 -1.0093 -0.9448 -0.9448 -0.8895 -0.8895 -0.5736 -0.5736 4.8819 4.8819 5.2435 5.2435 8.5203 8.5203 8.6677 8.6677 8.9941 8.9941 9.2101 9.2101 9.5327 9.5327 9.6501 9.6501 9.9142 9.9142 10.0798 10.0798 10.1966 10.1966 10.5056 10.5056 10.7478 10.7478 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 = 0.2500 0.2812 0.0628 ( 11922 PWs) bands (ev): -25.0972 -25.0972 -25.0943 -25.0943 -23.9497 -23.9497 -23.9484 -23.9484 -21.8396 -21.8396 -21.8045 -21.8045 -21.1536 -21.1536 -21.1516 -21.1516 -20.8024 -20.8024 -20.7889 -20.7889 -20.6050 -20.6050 -20.5902 -20.5902 -19.4566 -19.4566 -19.2535 -19.2535 -18.5194 -18.5194 -18.2309 -18.2309 -9.7656 -9.7656 -8.6804 -8.6804 -8.6306 -8.6306 -7.3673 -7.3673 -6.6731 -6.6731 -6.5136 -6.5136 -6.2667 -6.2667 -6.1570 -6.1570 -5.6216 -5.6216 -5.5486 -5.5486 -4.6612 -4.6612 -4.5650 -4.5650 -4.4241 -4.4241 -4.3377 -4.3377 -4.2470 -4.2470 -4.1852 -4.1852 -4.1272 -4.1272 -3.9259 -3.9259 -3.7307 -3.7307 -3.6137 -3.6137 -3.5917 -3.5917 -3.1245 -3.1245 -2.8020 -2.8020 -2.6167 -2.6167 -2.3994 -2.3994 -2.3702 -2.3702 -2.2863 -2.2863 -2.1888 -2.1888 -2.0882 -2.0882 -2.0624 -2.0624 -1.8941 -1.8941 -1.8275 -1.8275 -1.7788 -1.7788 -1.7038 -1.7038 -1.6317 -1.6317 -1.5574 -1.5574 -1.5224 -1.5224 -1.4725 -1.4725 -1.3987 -1.3987 -1.3641 -1.3641 -1.2647 -1.2647 -1.2421 -1.2421 -1.1525 -1.1525 -1.0356 -1.0356 -0.9872 -0.9872 -0.9387 -0.9387 -0.9285 -0.9285 -0.6133 -0.6133 5.0114 5.0114 5.2322 5.2322 8.1415 8.1415 8.6415 8.6415 9.1250 9.1250 9.3771 9.3771 9.5125 9.5125 9.6226 9.6226 9.8161 9.8161 10.0916 10.0916 10.2387 10.2387 10.7153 10.7153 10.9997 10.9997 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 = 0.2500 0.2812 0.3193 ( 11904 PWs) bands (ev): -25.0967 -25.0967 -25.0945 -25.0945 -23.9499 -23.9499 -23.9484 -23.9484 -21.8345 -21.8345 -21.8129 -21.8129 -21.1557 -21.1557 -21.1505 -21.1505 -20.8046 -20.8046 -20.7835 -20.7835 -20.6160 -20.6160 -20.5770 -20.5770 -19.4550 -19.4550 -19.2541 -19.2541 -18.5192 -18.5192 -18.2325 -18.2325 -9.7703 -9.7703 -8.6866 -8.6866 -8.6540 -8.6540 -7.3621 -7.3621 -6.6800 -6.6800 -6.5108 -6.5108 -6.2594 -6.2594 -6.1253 -6.1253 -5.5255 -5.5255 -5.4967 -5.4967 -4.6821 -4.6821 -4.6352 -4.6352 -4.4835 -4.4835 -4.4083 -4.4083 -4.2760 -4.2760 -4.1476 -4.1476 -4.1270 -4.1270 -3.9168 -3.9168 -3.7155 -3.7155 -3.6082 -3.6082 -3.5582 -3.5582 -3.0974 -3.0974 -2.7262 -2.7262 -2.6790 -2.6790 -2.4513 -2.4513 -2.3989 -2.3989 -2.2838 -2.2838 -2.1782 -2.1782 -2.0620 -2.0620 -2.0361 -2.0361 -1.9439 -1.9439 -1.8729 -1.8729 -1.7381 -1.7381 -1.7175 -1.7175 -1.6950 -1.6950 -1.5473 -1.5473 -1.5121 -1.5121 -1.4246 -1.4246 -1.3756 -1.3756 -1.3505 -1.3505 -1.3142 -1.3142 -1.2084 -1.2084 -1.1156 -1.1156 -1.0463 -1.0463 -1.0257 -1.0257 -0.9423 -0.9423 -0.9116 -0.9116 -0.6280 -0.6280 5.1781 5.1781 5.2069 5.2069 8.1369 8.1369 8.3207 8.3207 9.0454 9.0454 9.1374 9.1374 9.5915 9.5915 9.7240 9.7240 9.9549 9.9549 10.1767 10.1767 10.2927 10.2927 10.8206 10.8206 11.1439 11.1439 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 = 0.2500 0.2812-0.1937 ( 11921 PWs) bands (ev): -25.0973 -25.0973 -25.0940 -25.0940 -23.9499 -23.9499 -23.9485 -23.9485 -21.8282 -21.8282 -21.8147 -21.8147 -21.1567 -21.1567 -21.1503 -21.1503 -20.8030 -20.8030 -20.7917 -20.7917 -20.6087 -20.6087 -20.5846 -20.5846 -19.4557 -19.4557 -19.2523 -19.2523 -18.5202 -18.5202 -18.2291 -18.2291 -9.7637 -9.7637 -8.6775 -8.6775 -8.6338 -8.6338 -7.3412 -7.3412 -6.6784 -6.6784 -6.5117 -6.5117 -6.2911 -6.2911 -6.1779 -6.1779 -5.7011 -5.7011 -5.5995 -5.5995 -4.6080 -4.6080 -4.5667 -4.5667 -4.4164 -4.4164 -4.2613 -4.2613 -4.2050 -4.2050 -4.1293 -4.1293 -4.0847 -4.0847 -3.9210 -3.9210 -3.7250 -3.7250 -3.6142 -3.6142 -3.5659 -3.5659 -3.1305 -3.1305 -2.8787 -2.8787 -2.6313 -2.6313 -2.5184 -2.5184 -2.4129 -2.4129 -2.2051 -2.2051 -2.1644 -2.1644 -2.1153 -2.1153 -2.0057 -2.0057 -1.9435 -1.9435 -1.8296 -1.8296 -1.7646 -1.7646 -1.7249 -1.7249 -1.6570 -1.6570 -1.5408 -1.5408 -1.5050 -1.5050 -1.4430 -1.4430 -1.3994 -1.3994 -1.3739 -1.3739 -1.3382 -1.3382 -1.2431 -1.2431 -1.1176 -1.1176 -1.0615 -1.0615 -0.9903 -0.9903 -0.9229 -0.9229 -0.9138 -0.9138 -0.5911 -0.5911 5.0478 5.0478 5.2398 5.2398 8.2483 8.2483 8.5830 8.5830 9.0444 9.0444 9.2017 9.2017 9.5336 9.5336 9.5892 9.5892 9.8995 9.8995 10.0926 10.0926 10.3386 10.3386 10.4309 10.4309 11.0876 11.0876 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 = 0.2500-0.2231 0.0589 ( 11951 PWs) bands (ev): -25.0986 -25.0986 -25.0930 -25.0930 -23.9496 -23.9496 -23.9485 -23.9485 -21.8385 -21.8385 -21.8039 -21.8039 -21.1542 -21.1542 -21.1509 -21.1509 -20.8043 -20.8043 -20.7877 -20.7877 -20.6064 -20.6064 -20.5930 -20.5930 -19.4563 -19.4563 -19.2504 -19.2504 -18.5195 -18.5195 -18.2308 -18.2308 -9.7497 -9.7497 -8.6805 -8.6805 -8.6300 -8.6300 -7.4044 -7.4044 -6.7081 -6.7081 -6.5286 -6.5286 -6.2681 -6.2681 -6.1405 -6.1405 -5.6427 -5.6427 -5.5733 -5.5733 -4.5978 -4.5978 -4.4683 -4.4683 -4.3939 -4.3939 -4.3127 -4.3127 -4.2546 -4.2546 -4.2112 -4.2112 -4.0535 -4.0535 -3.9860 -3.9860 -3.7260 -3.7260 -3.6515 -3.6515 -3.5786 -3.5786 -3.1534 -3.1534 -2.7721 -2.7721 -2.5974 -2.5974 -2.4118 -2.4118 -2.3813 -2.3813 -2.3214 -2.3214 -2.2193 -2.2193 -2.0910 -2.0910 -2.0577 -2.0577 -1.9612 -1.9612 -1.8040 -1.8040 -1.7915 -1.7915 -1.7112 -1.7112 -1.5975 -1.5975 -1.5388 -1.5388 -1.5035 -1.5035 -1.4752 -1.4752 -1.4010 -1.4010 -1.3588 -1.3588 -1.2744 -1.2744 -1.2385 -1.2385 -1.1403 -1.1403 -1.0364 -1.0364 -0.9797 -0.9797 -0.9575 -0.9575 -0.9260 -0.9260 -0.6239 -0.6239 4.9248 4.9248 5.2367 5.2367 8.4323 8.4323 8.5434 8.5434 9.1277 9.1277 9.3796 9.3796 9.4760 9.4760 9.6004 9.6004 9.9018 9.9018 10.0538 10.0538 10.2650 10.2650 10.5956 10.5956 10.9443 10.9443 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 = 0.2500-0.2231 0.3154 ( 11928 PWs) bands (ev): -25.0977 -25.0977 -25.0935 -25.0935 -23.9496 -23.9496 -23.9486 -23.9486 -21.8286 -21.8286 -21.8173 -21.8173 -21.1552 -21.1552 -21.1511 -21.1511 -20.7975 -20.7975 -20.7913 -20.7913 -20.6136 -20.6136 -20.5832 -20.5832 -19.4547 -19.4547 -19.2510 -19.2510 -18.5192 -18.5192 -18.2325 -18.2325 -9.7518 -9.7518 -8.6883 -8.6883 -8.6576 -8.6576 -7.3938 -7.3938 -6.7136 -6.7136 -6.5333 -6.5333 -6.2566 -6.2566 -6.1051 -6.1051 -5.5611 -5.5611 -5.5184 -5.5184 -4.6416 -4.6416 -4.5660 -4.5660 -4.4202 -4.4202 -4.3501 -4.3501 -4.2899 -4.2899 -4.1954 -4.1954 -4.0620 -4.0620 -3.9573 -3.9573 -3.7108 -3.7108 -3.6167 -3.6167 -3.5605 -3.5605 -3.1161 -3.1161 -2.7074 -2.7074 -2.6546 -2.6546 -2.4528 -2.4528 -2.4067 -2.4067 -2.2736 -2.2736 -2.2061 -2.2061 -2.1528 -2.1528 -2.0760 -2.0760 -1.9970 -1.9970 -1.8238 -1.8238 -1.7407 -1.7407 -1.7159 -1.7159 -1.6549 -1.6549 -1.5211 -1.5211 -1.4999 -1.4999 -1.4361 -1.4361 -1.4159 -1.4159 -1.3576 -1.3576 -1.2673 -1.2673 -1.2055 -1.2055 -1.1073 -1.1073 -1.0616 -1.0616 -1.0042 -1.0042 -0.9449 -0.9449 -0.9250 -0.9250 -0.6355 -0.6355 5.0898 5.0898 5.2103 5.2103 8.2455 8.2455 8.3980 8.3980 9.0627 9.0627 9.2011 9.2011 9.5087 9.5087 9.6314 9.6314 9.9363 9.9363 10.2572 10.2572 10.3933 10.3933 10.7690 10.7690 11.2117 11.2117 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 = 0.2500-0.2231-0.1975 ( 11936 PWs) bands (ev): -25.0983 -25.0983 -25.0930 -25.0930 -23.9496 -23.9496 -23.9487 -23.9487 -21.8330 -21.8330 -21.8081 -21.8081 -21.1568 -21.1568 -21.1496 -21.1496 -20.8035 -20.8035 -20.7923 -20.7923 -20.6206 -20.6206 -20.5771 -20.5771 -19.4554 -19.4554 -19.2494 -19.2494 -18.5202 -18.5202 -18.2289 -18.2289 -9.7495 -9.7495 -8.6819 -8.6819 -8.6245 -8.6245 -7.3835 -7.3835 -6.7074 -6.7074 -6.5343 -6.5343 -6.2917 -6.2917 -6.1623 -6.1623 -5.7209 -5.7209 -5.6144 -5.6144 -4.5487 -4.5487 -4.4381 -4.4381 -4.3733 -4.3733 -4.2883 -4.2883 -4.2017 -4.2017 -4.1536 -4.1536 -4.0490 -4.0490 -3.9540 -3.9540 -3.7172 -3.7172 -3.6387 -3.6387 -3.5581 -3.5581 -3.2158 -3.2158 -2.8211 -2.8211 -2.6106 -2.6106 -2.5045 -2.5045 -2.4092 -2.4092 -2.2567 -2.2567 -2.1715 -2.1715 -2.0794 -2.0794 -2.0339 -2.0339 -1.9474 -1.9474 -1.9117 -1.9117 -1.7744 -1.7744 -1.7449 -1.7449 -1.6076 -1.6076 -1.5425 -1.5425 -1.4959 -1.4959 -1.4522 -1.4522 -1.3966 -1.3966 -1.3610 -1.3610 -1.3191 -1.3191 -1.2506 -1.2506 -1.1025 -1.1025 -1.0553 -1.0553 -0.9854 -0.9854 -0.9344 -0.9344 -0.9075 -0.9075 -0.6127 -0.6127 5.0039 5.0039 5.1981 5.1981 8.4425 8.4425 8.6577 8.6577 9.0762 9.0762 9.2188 9.2188 9.5235 9.5235 9.6092 9.6092 9.7868 9.7868 9.9252 9.9252 10.3559 10.3559 10.5025 10.5025 10.8903 10.8903 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 =-0.5000-0.0582-0.1217 ( 11944 PWs) bands (ev): -25.0952 -25.0952 -25.0939 -25.0939 -23.9510 -23.9510 -23.9491 -23.9491 -21.8401 -21.8401 -21.7826 -21.7826 -21.1645 -21.1645 -21.1639 -21.1639 -20.7993 -20.7993 -20.7800 -20.7800 -20.6150 -20.6150 -20.5876 -20.5876 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10.7340 10.7340 10.9330 10.9330 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 =-0.5000-0.0582 0.1347 ( 11930 PWs) bands (ev): -25.0958 -25.0958 -25.0931 -25.0931 -23.9513 -23.9513 -23.9490 -23.9490 -21.8256 -21.8256 -21.7952 -21.7952 -21.1675 -21.1675 -21.1618 -21.1618 -20.8050 -20.8050 -20.7811 -20.7811 -20.6078 -20.6078 -20.5922 -20.5922 -19.4590 -19.4590 -19.2541 -19.2541 -18.5309 -18.5309 -18.2312 -18.2312 -9.7644 -9.7644 -8.6648 -8.6648 -8.5940 -8.5940 -7.3083 -7.3083 -6.6672 -6.6672 -6.4880 -6.4880 -6.2571 -6.2571 -6.1514 -6.1514 -5.7121 -5.7121 -5.6012 -5.6012 -4.6617 -4.6617 -4.6083 -4.6083 -4.3714 -4.3714 -4.2655 -4.2655 -4.1981 -4.1981 -4.1497 -4.1497 -4.0367 -4.0367 -3.9522 -3.9522 -3.7667 -3.7667 -3.6901 -3.6901 -3.6361 -3.6361 -3.1072 -3.1072 -2.8420 -2.8420 -2.6289 -2.6289 -2.4449 -2.4449 -2.2994 -2.2994 -2.2017 -2.2017 -2.1410 -2.1410 -2.0937 -2.0937 -2.0221 -2.0221 -1.9820 -1.9820 -1.8291 -1.8291 -1.7724 -1.7724 -1.6832 -1.6832 -1.6505 -1.6505 -1.6157 -1.6157 -1.5698 -1.5698 -1.5015 -1.5015 -1.4336 -1.4336 -1.4023 -1.4023 -1.3329 -1.3329 -1.2426 -1.2426 -1.1356 -1.1356 -1.0431 -1.0431 -1.0270 -1.0270 -0.9598 -0.9598 -0.9141 -0.9141 -0.5831 -0.5831 5.1470 5.1470 5.2796 5.2796 8.3687 8.3687 8.7265 8.7265 9.0329 9.0329 9.1489 9.1489 9.6385 9.6385 9.7071 9.7071 9.8470 9.8470 10.0490 10.0490 10.2709 10.2709 10.5153 10.5153 11.0046 11.0046 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 =-0.5000 0.1940-0.1198 ( 11936 PWs) bands (ev): -25.0960 -25.0960 -25.0928 -25.0928 -23.9506 -23.9506 -23.9495 -23.9495 -21.8298 -21.8298 -21.7950 -21.7950 -21.1648 -21.1648 -21.1626 -21.1626 -20.7987 -20.7987 -20.7807 -20.7807 -20.6101 -20.6101 -20.5964 -20.5964 -19.4601 -19.4601 -19.2545 -19.2545 -18.5244 -18.5244 -18.2321 -18.2321 -9.7522 -9.7522 -8.6713 -8.6713 -8.6353 -8.6353 -7.3753 -7.3753 -6.6939 -6.6939 -6.5091 -6.5091 -6.2492 -6.2492 -6.1063 -6.1063 -5.5617 -5.5617 -5.4996 -5.4996 -4.6597 -4.6597 -4.6115 -4.6115 -4.4169 -4.4169 -4.3090 -4.3090 -4.2407 -4.2407 -4.1602 -4.1602 -4.0834 -4.0834 -3.9668 -3.9668 -3.7868 -3.7868 -3.6410 -3.6410 -3.6128 -3.6128 -3.0922 -3.0922 -2.7030 -2.7030 -2.5681 -2.5681 -2.4505 -2.4505 -2.3303 -2.3303 -2.2822 -2.2822 -2.2041 -2.2041 -2.1266 -2.1266 -2.0640 -2.0640 -1.8669 -1.8669 -1.8499 -1.8499 -1.7946 -1.7946 -1.7159 -1.7159 -1.6890 -1.6890 -1.6371 -1.6371 -1.5374 -1.5374 -1.4929 -1.4929 -1.4162 -1.4162 -1.3870 -1.3870 -1.2774 -1.2774 -1.2225 -1.2225 -1.1571 -1.1571 -1.0591 -1.0591 -1.0155 -1.0155 -0.9658 -0.9658 -0.9479 -0.9479 -0.6474 -0.6474 5.1540 5.1540 5.2856 5.2856 8.2725 8.2725 8.7390 8.7390 9.0930 9.0930 9.4589 9.4589 9.5997 9.5997 9.6857 9.6857 9.7524 9.7524 10.0043 10.0043 10.3018 10.3018 10.6795 10.6795 11.0531 11.0531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1940 0.1367 ( 11937 PWs) bands (ev): -25.0962 -25.0962 -25.0923 -25.0923 -23.9507 -23.9507 -23.9496 -23.9496 -21.8225 -21.8225 -21.7995 -21.7995 -21.1674 -21.1674 -21.1615 -21.1615 -20.8026 -20.8026 -20.7829 -20.7829 -20.6245 -20.6245 -20.5807 -20.5807 -19.4595 -19.4595 -19.2528 -19.2528 -18.5255 -18.5255 -18.2289 -18.2289 -9.7506 -9.7506 -8.6695 -8.6695 -8.6202 -8.6202 -7.3490 -7.3490 -6.6960 -6.6960 -6.5098 -6.5098 -6.2882 -6.2882 -6.1452 -6.1452 -5.6890 -5.6890 -5.6121 -5.6121 -4.5587 -4.5587 -4.4890 -4.4890 -4.3620 -4.3620 -4.2609 -4.2609 -4.1789 -4.1789 -4.1136 -4.1136 -4.0633 -4.0633 -3.9605 -3.9605 -3.7632 -3.7632 -3.6393 -3.6393 -3.6064 -3.6064 -3.1764 -3.1764 -2.7798 -2.7798 -2.6006 -2.6006 -2.5308 -2.5308 -2.3651 -2.3651 -2.2183 -2.2183 -2.1863 -2.1863 -2.1096 -2.1096 -1.9907 -1.9907 -1.9201 -1.9201 -1.8594 -1.8594 -1.8014 -1.8014 -1.7356 -1.7356 -1.7057 -1.7057 -1.6509 -1.6509 -1.5259 -1.5259 -1.4670 -1.4670 -1.4183 -1.4183 -1.4055 -1.4055 -1.3283 -1.3283 -1.2604 -1.2604 -1.1149 -1.1149 -1.0432 -1.0432 -1.0307 -1.0307 -0.9515 -0.9515 -0.9213 -0.9213 -0.6228 -0.6228 5.1872 5.1872 5.2519 5.2519 8.4935 8.4935 8.7627 8.7627 9.0987 9.0987 9.2143 9.2143 9.6232 9.6232 9.7103 9.7103 9.7907 9.7907 9.9915 9.9915 10.0735 10.0735 10.5670 10.5670 10.6905 10.6905 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 =-0.5000 0.1940-0.3762 ( 11954 PWs) bands (ev): -25.0959 -25.0959 -25.0926 -25.0926 -23.9508 -23.9508 -23.9494 -23.9494 -21.8172 -21.8172 -21.8050 -21.8050 -21.1671 -21.1671 -21.1621 -21.1621 -20.7950 -20.7950 -20.7905 -20.7905 -20.6175 -20.6175 -20.5872 -20.5872 -19.4595 -19.4595 -19.2527 -19.2527 -18.5255 -18.5255 -18.2290 -18.2290 -9.7482 -9.7482 -8.6698 -8.6698 -8.6253 -8.6253 -7.3433 -7.3433 -6.6949 -6.6949 -6.5142 -6.5142 -6.2866 -6.2866 -6.1484 -6.1484 -5.6751 -5.6751 -5.6268 -5.6268 -4.5857 -4.5857 -4.4684 -4.4684 -4.3371 -4.3371 -4.2418 -4.2418 -4.1847 -4.1847 -4.1373 -4.1373 -4.0631 -4.0631 -3.9753 -3.9753 -3.7621 -3.7621 -3.6411 -3.6411 -3.5977 -3.5977 -3.1551 -3.1551 -2.7897 -2.7897 -2.5923 -2.5923 -2.5195 -2.5195 -2.3901 -2.3901 -2.2204 -2.2204 -2.1872 -2.1872 -2.1095 -2.1095 -2.0324 -2.0324 -1.9552 -1.9552 -1.8199 -1.8199 -1.8048 -1.8048 -1.7239 -1.7239 -1.6706 -1.6706 -1.6134 -1.6134 -1.5515 -1.5515 -1.4675 -1.4675 -1.4365 -1.4365 -1.4107 -1.4107 -1.3523 -1.3523 -1.2370 -1.2370 -1.1037 -1.1037 -1.0707 -1.0707 -1.0081 -1.0081 -0.9507 -0.9507 -0.9283 -0.9283 -0.6176 -0.6176 5.1847 5.1847 5.2559 5.2559 8.4554 8.4554 8.8714 8.8714 9.0265 9.0265 9.1825 9.1825 9.5365 9.5365 9.6638 9.6638 9.7660 9.7660 10.0987 10.0987 10.2179 10.2179 10.5807 10.5807 10.7687 10.7687 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 2.1470 ev ! total energy = -782.80424970 Ry Harris-Foulkes estimate = -782.80424968 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -471.24639644 Ry hartree contribution = 300.00234877 Ry xc contribution = -179.51526651 Ry ewald contribution = -432.04493552 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file SbPxOF3x2.save init_run : 4.68s CPU 4.88s WALL ( 1 calls) electrons : 318.33s CPU 321.62s WALL ( 1 calls) Called by init_run: wfcinit : 3.67s CPU 3.76s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 278.13s CPU 280.90s WALL ( 22 calls) sum_band : 36.79s CPU 37.25s WALL ( 22 calls) v_of_rho : 0.24s CPU 0.23s WALL ( 23 calls) v_h : 0.03s CPU 0.02s WALL ( 23 calls) v_xc : 0.22s CPU 0.21s WALL ( 23 calls) newd : 2.97s CPU 3.00s WALL ( 23 calls) mix_rho : 0.18s CPU 0.19s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.45s WALL ( 855 calls) cegterg : 272.70s CPU 275.37s WALL ( 418 calls) Called by sum_band: sum_band:bec : 3.15s CPU 3.14s WALL ( 418 calls) addusdens : 2.42s CPU 2.46s WALL ( 22 calls) Called by *egterg: h_psi : 159.44s CPU 161.87s WALL ( 1562 calls) s_psi : 16.40s CPU 16.29s WALL ( 1562 calls) g_psi : 0.18s CPU 0.24s WALL ( 1125 calls) cdiaghg : 66.59s CPU 66.72s WALL ( 1543 calls) cegterg:over : 13.98s CPU 14.12s WALL ( 1125 calls) cegterg:upda : 8.50s CPU 8.40s WALL ( 1125 calls) cegterg:last : 3.48s CPU 3.52s WALL ( 418 calls) cdiaghg:chol : 3.11s CPU 2.98s WALL ( 1543 calls) cdiaghg:inve : 2.39s CPU 2.39s WALL ( 1543 calls) cdiaghg:para : 4.75s CPU 4.94s WALL ( 3086 calls) Called by h_psi: h_psi:vloc : 130.22s CPU 132.62s WALL ( 1562 calls) h_psi:vnl : 28.78s CPU 28.80s WALL ( 1562 calls) add_vuspsi : 13.90s CPU 13.88s WALL ( 1562 calls) General routines calbec : 20.18s CPU 20.22s WALL ( 1980 calls) fft : 0.64s CPU 0.67s WALL ( 697 calls) ffts : 0.07s CPU 0.07s WALL ( 180 calls) fftw : 147.25s CPU 149.69s WALL ( 841912 calls) interpolate : 0.20s CPU 0.23s WALL ( 180 calls) Parallel routines fft_scatter : 105.20s CPU 107.82s WALL ( 842789 calls) PWSCF : 5m33.48s CPU 5m39.27s WALL This run was terminated on: 17:21:36 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=