Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 39 11 6086 1591 241 Max 96 40 13 6089 1622 246 Sum 3427 1407 399 219135 57801 8773 bravais-lattice index = 14 lattice parameter (alat) = 7.7921 a.u. unit-cell volume = 1328.1115 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.792096 celldm(2)= 1.551608 celldm(3)= 1.874933 celldm(4)= 0.262442 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 1.551608 0.000000 ) a(3) = ( 0.000000 0.492061 1.809213 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.644493 -0.175286 ) b(3) = ( 0.000000 0.000000 0.552727 ) 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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) Cl 7.00 35.45300 Cl( 1.00) Bi 15.00 208.98040 Bi( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1842422), wk = 0.0333333 k( 3) = ( 0.0000000 0.1611232 -0.0438215), wk = 0.0333333 k( 4) = ( 0.0000000 0.1611232 0.1404207), wk = 0.0333333 k( 5) = ( 0.0000000 0.1611232 -0.2280637), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3222464 0.0876430), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3222464 0.2718852), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.1842422), wk = 0.0666667 k( 10) = ( 0.2000000 0.1611232 -0.0438215), wk = 0.0666667 k( 11) = ( 0.2000000 0.1611232 0.1404207), wk = 0.0666667 k( 12) = ( 0.2000000 0.1611232 -0.2280637), wk = 0.0666667 k( 13) = ( 0.2000000 -0.3222464 0.0876430), wk = 0.0333333 k( 14) = ( 0.2000000 -0.3222464 0.2718852), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.1842422), wk = 0.0666667 k( 17) = ( 0.4000000 0.1611232 -0.0438215), wk = 0.0666667 k( 18) = ( 0.4000000 0.1611232 0.1404207), wk = 0.0666667 k( 19) = ( 0.4000000 0.1611232 -0.2280637), wk = 0.0666667 k( 20) = ( 0.4000000 -0.3222464 0.0876430), wk = 0.0333333 k( 21) = ( 0.4000000 -0.3222464 0.2718852), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 219135 G-vectors FFT dimensions: ( 54, 90, 100) Smooth grid: 57801 G-vectors FFT dimensions: ( 36, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 406, 106) NL pseudopotentials 0.81 Mb ( 203, 260) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.05 Mb ( 6088) G-vector shells 0.05 Mb ( 6033) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.63 Mb ( 406, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.84 Mb ( 260, 2, 106) Arrays for rho mixing 1.78 Mb ( 14580, 8) Initial potential from superposition of free atoms starting charge 87.98856, renormalised to 88.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 62.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.0 total cpu time spent up to now is 18.9 secs total energy = -657.45204937 Ry Harris-Foulkes estimate = -660.09918735 Ry estimated scf accuracy < 3.35949072 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 5.2 total cpu time spent up to now is 30.5 secs total energy = -656.61925056 Ry Harris-Foulkes estimate = -661.83987091 Ry estimated scf accuracy < 14.38884463 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 4.4 total cpu time spent up to now is 40.7 secs total energy = -659.37936535 Ry Harris-Foulkes estimate = -659.52831986 Ry estimated scf accuracy < 0.47704792 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 2.4 total cpu time spent up to now is 47.2 secs total energy = -659.39061615 Ry Harris-Foulkes estimate = -659.42172110 Ry estimated scf accuracy < 0.11742947 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 7.2 total cpu time spent up to now is 59.0 secs total energy = -659.41481527 Ry Harris-Foulkes estimate = -659.42125459 Ry estimated scf accuracy < 0.01849531 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 3.4 total cpu time spent up to now is 67.0 secs total energy = -659.41783277 Ry Harris-Foulkes estimate = -659.41866466 Ry estimated scf accuracy < 0.00163166 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 6.9 total cpu time spent up to now is 80.6 secs total energy = -659.41846876 Ry Harris-Foulkes estimate = -659.41864522 Ry estimated scf accuracy < 0.00046400 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-07, avg # of iterations = 3.5 total cpu time spent up to now is 88.4 secs total energy = -659.41852445 Ry Harris-Foulkes estimate = -659.41854675 Ry estimated scf accuracy < 0.00006292 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 4.0 total cpu time spent up to now is 96.7 secs total energy = -659.41853632 Ry Harris-Foulkes estimate = -659.41853862 Ry estimated scf accuracy < 0.00000544 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-09, avg # of iterations = 3.9 total cpu time spent up to now is 105.9 secs total energy = -659.41853826 Ry Harris-Foulkes estimate = -659.41853850 Ry estimated scf accuracy < 0.00000073 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-10, avg # of iterations = 2.7 total cpu time spent up to now is 113.1 secs total energy = -659.41853833 Ry Harris-Foulkes estimate = -659.41853838 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 4.2 total cpu time spent up to now is 123.3 secs total energy = -659.41853840 Ry Harris-Foulkes estimate = -659.41853842 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-11, avg # of iterations = 1.1 total cpu time spent up to now is 129.2 secs total energy = -659.41853840 Ry Harris-Foulkes estimate = -659.41853840 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 4.2 total cpu time spent up to now is 139.7 secs total energy = -659.41853841 Ry Harris-Foulkes estimate = -659.41853841 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 1.0 total cpu time spent up to now is 145.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7261 PWs) bands (ev): -32.1148 -32.1148 -32.0880 -32.0880 -17.0097 -17.0097 -16.9848 -16.9848 -16.9626 -16.9626 -16.9456 -16.9456 -14.2488 -14.2488 -14.2291 -14.2291 -14.0950 -14.0950 -14.0351 -14.0351 -13.9476 -13.9476 -13.9316 -13.9316 -13.5585 -13.5585 -13.4369 -13.4369 -13.2148 -13.2148 -13.0866 -13.0866 -13.0561 -13.0561 -12.9526 -12.9526 -11.8419 -11.8419 -10.1558 -10.1558 -9.5530 -9.5530 -9.3993 -9.3993 -7.5751 -7.5751 -7.4436 -7.4436 -2.7463 -2.7463 -1.2679 -1.2679 1.2921 1.2921 2.2424 2.2424 2.6392 2.6392 3.1753 3.1753 3.3575 3.3575 3.3678 3.3678 3.9820 3.9820 4.2576 4.2576 4.3342 4.3342 4.3425 4.3425 4.5947 4.5947 4.6113 4.6113 4.6939 4.6939 4.7049 4.7049 4.9411 4.9411 5.3395 5.3395 5.3858 5.3858 5.9498 5.9498 9.6688 9.6688 10.1551 10.1551 11.3124 11.3124 11.5456 11.5456 12.1111 12.1111 12.1463 12.1463 12.3128 12.3128 12.5104 12.5104 12.8254 12.8254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1842 ( 7253 PWs) bands (ev): -32.1148 -32.1148 -32.0880 -32.0880 -17.0102 -17.0102 -16.9845 -16.9845 -16.9625 -16.9625 -16.9457 -16.9457 -14.2593 -14.2593 -14.2177 -14.2177 -14.0998 -14.0998 -14.0348 -14.0348 -13.9474 -13.9474 -13.9331 -13.9331 -13.5373 -13.5373 -13.4780 -13.4780 -13.1920 -13.1920 -13.1153 -13.1153 -13.0404 -13.0404 -12.9530 -12.9530 -11.7780 -11.7780 -10.2451 -10.2451 -9.5439 -9.5439 -9.3702 -9.3702 -7.5597 -7.5597 -7.4592 -7.4592 -2.7709 -2.7709 -1.1931 -1.1931 1.2875 1.2875 2.1852 2.1852 2.4932 2.4932 3.1309 3.1309 3.2373 3.2373 3.5990 3.5990 3.7491 3.7491 4.1349 4.1349 4.3354 4.3354 4.4032 4.4032 4.5540 4.5540 4.7091 4.7091 4.7872 4.7872 4.8313 4.8313 5.2023 5.2023 5.2479 5.2479 5.5147 5.5147 6.0062 6.0062 9.7479 9.7479 9.9183 9.9183 11.0714 11.0714 11.2396 11.2396 11.9760 11.9760 12.1618 12.1618 12.5068 12.5068 12.5363 12.5363 12.6835 12.6835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1611-0.0438 ( 7228 PWs) bands (ev): -32.1144 -32.1144 -32.0885 -32.0885 -17.0098 -17.0098 -16.9846 -16.9846 -16.9623 -16.9623 -16.9460 -16.9460 -14.2490 -14.2490 -14.2288 -14.2288 -14.0950 -14.0950 -14.0348 -14.0348 -13.9467 -13.9467 -13.9330 -13.9330 -13.5526 -13.5526 -13.4404 -13.4404 -13.2134 -13.2134 -13.0927 -13.0927 -13.0553 -13.0553 -12.9573 -12.9573 -11.8345 -11.8345 -10.1568 -10.1568 -9.5437 -9.5437 -9.3991 -9.3991 -7.5955 -7.5955 -7.4347 -7.4347 -2.7912 -2.7912 -1.1460 -1.1460 1.3039 1.3039 2.2610 2.2610 2.4824 2.4824 3.1314 3.1314 3.1870 3.1870 3.4461 3.4461 3.9128 3.9128 4.2367 4.2367 4.3181 4.3181 4.4054 4.4054 4.5135 4.5135 4.5836 4.5836 4.7259 4.7259 4.8309 4.8309 5.1391 5.1391 5.3545 5.3545 5.3947 5.3947 5.9380 5.9380 9.7129 9.7129 10.1820 10.1820 11.1682 11.1682 11.2970 11.2970 11.9221 11.9221 12.4254 12.4254 12.4664 12.4664 12.5663 12.5663 12.8179 12.8179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1611 0.1404 ( 7236 PWs) bands (ev): -32.1144 -32.1144 -32.0885 -32.0885 -17.0102 -17.0102 -16.9843 -16.9843 -16.9622 -16.9622 -16.9462 -16.9462 -14.2595 -14.2595 -14.2175 -14.2175 -14.0991 -14.0991 -14.0346 -14.0346 -13.9469 -13.9469 -13.9343 -13.9343 -13.5382 -13.5382 -13.4746 -13.4746 -13.1907 -13.1907 -13.1202 -13.1202 -13.0392 -13.0392 -12.9582 -12.9582 -11.7770 -11.7770 -10.2367 -10.2367 -9.5417 -9.5417 -9.3663 -9.3663 -7.5746 -7.5746 -7.4541 -7.4541 -2.8377 -2.8377 -1.1111 -1.1111 1.3056 1.3056 2.2775 2.2775 2.5182 2.5182 3.1484 3.1484 3.3674 3.3674 3.5669 3.5669 3.7729 3.7729 4.0094 4.0094 4.2931 4.2931 4.3889 4.3889 4.5563 4.5563 4.6441 4.6441 4.8476 4.8476 4.9328 4.9328 5.0335 5.0335 5.2291 5.2291 5.3395 5.3395 5.8181 5.8181 9.7076 9.7076 10.1671 10.1671 11.3101 11.3101 11.3859 11.3859 12.0305 12.0305 12.3580 12.3580 12.4529 12.4529 12.6176 12.6176 12.9380 12.9381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1611-0.2281 ( 7251 PWs) bands (ev): -32.1144 -32.1144 -32.0885 -32.0885 -17.0102 -17.0102 -16.9843 -16.9843 -16.9622 -16.9622 -16.9462 -16.9462 -14.2594 -14.2594 -14.2177 -14.2177 -14.0995 -14.0995 -14.0345 -14.0345 -13.9463 -13.9463 -13.9347 -13.9347 -13.5284 -13.5284 -13.4844 -13.4844 -13.1901 -13.1901 -13.1217 -13.1217 -13.0397 -13.0397 -12.9579 -12.9579 -11.7734 -11.7734 -10.2379 -10.2379 -9.5433 -9.5433 -9.3676 -9.3676 -7.5825 -7.5825 -7.4481 -7.4481 -2.8061 -2.8061 -1.1036 -1.1036 1.2998 1.2998 2.1880 2.1880 2.3848 2.3848 3.1322 3.1322 3.2468 3.2468 3.6643 3.6643 3.8047 3.8047 4.1022 4.1022 4.2399 4.2399 4.2913 4.2913 4.5875 4.5875 4.6586 4.6586 4.7946 4.7946 4.8957 4.8957 5.1998 5.1998 5.2496 5.2496 5.5277 5.5277 6.0165 6.0165 9.7703 9.7703 10.0368 10.0368 11.0474 11.0474 11.1189 11.1189 11.8584 11.8584 12.2712 12.2712 12.4098 12.4098 12.5721 12.5721 12.9408 12.9409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3222 0.0876 ( 7210 PWs) bands (ev): -32.1139 -32.1139 -32.0890 -32.0890 -17.0098 -17.0098 -16.9844 -16.9844 -16.9619 -16.9619 -16.9465 -16.9465 -14.2493 -14.2493 -14.2285 -14.2285 -14.0950 -14.0950 -14.0346 -14.0346 -13.9456 -13.9456 -13.9346 -13.9346 -13.5460 -13.5460 -13.4447 -13.4447 -13.2121 -13.2121 -13.0987 -13.0987 -13.0549 -13.0549 -12.9618 -12.9618 -11.8273 -11.8273 -10.1579 -10.1579 -9.5343 -9.5343 -9.3990 -9.3990 -7.6146 -7.6146 -7.4271 -7.4271 -2.8304 -2.8304 -1.0264 -1.0264 1.3168 1.3168 2.2998 2.2998 2.3059 2.3059 3.0887 3.0887 3.2178 3.2178 3.3855 3.3855 3.7263 3.7263 4.1503 4.1503 4.3383 4.3383 4.4788 4.4788 4.5623 4.5623 4.5917 4.5917 4.7678 4.7678 4.9259 4.9259 5.2509 5.2509 5.3563 5.3563 5.4262 5.4262 5.9335 5.9335 9.7190 9.7190 10.2878 10.2878 10.8618 10.8618 11.2574 11.2574 11.7354 11.7354 12.5391 12.5391 12.6094 12.6094 12.7035 12.7035 12.9894 12.9894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3222 0.2719 ( 7229 PWs) bands (ev): -32.1139 -32.1139 -32.0890 -32.0890 -17.0103 -17.0103 -16.9840 -16.9840 -16.9619 -16.9619 -16.9467 -16.9467 -14.2597 -14.2597 -14.2174 -14.2174 -14.0988 -14.0988 -14.0343 -14.0343 -13.9455 -13.9455 -13.9361 -13.9361 -13.5290 -13.5290 -13.4814 -13.4814 -13.1885 -13.1885 -13.1266 -13.1266 -13.0385 -13.0385 -12.9631 -12.9631 -11.7724 -11.7724 -10.2296 -10.2296 -9.5411 -9.5411 -9.3634 -9.3634 -7.5951 -7.5951 -7.4454 -7.4454 -2.8685 -2.8685 -1.0255 -1.0255 1.3185 1.3185 2.2798 2.2798 2.4180 2.4180 3.1317 3.1317 3.4491 3.4491 3.5490 3.5490 3.7006 3.7006 4.1418 4.1418 4.2275 4.2275 4.2675 4.2675 4.6014 4.6014 4.6857 4.6857 4.8394 4.8394 4.8819 4.8819 5.0635 5.0635 5.2300 5.2300 5.2645 5.2645 5.8765 5.8765 9.7278 9.7278 10.2968 10.2968 11.1045 11.1045 11.4923 11.4923 11.9617 11.9617 12.3156 12.3156 12.5164 12.5164 12.6921 12.6921 12.9925 12.9925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 7231 PWs) bands (ev): -32.1107 -32.1107 -32.0891 -32.0891 -17.0128 -17.0128 -16.9800 -16.9800 -16.9566 -16.9566 -16.9435 -16.9435 -14.2745 -14.2745 -14.2017 -14.2017 -14.1077 -14.1077 -14.0192 -14.0192 -13.9611 -13.9611 -13.9350 -13.9350 -13.5582 -13.5582 -13.4450 -13.4450 -13.2328 -13.2328 -13.1300 -13.1300 -13.0431 -13.0431 -12.9940 -12.9940 -11.6231 -11.6231 -10.0700 -10.0700 -9.5730 -9.5730 -9.4991 -9.4991 -7.5496 -7.5496 -7.4330 -7.4330 -3.0078 -3.0078 -1.7342 -1.7342 1.5725 1.5725 2.0100 2.0100 3.0349 3.0349 3.2461 3.2461 3.3562 3.3562 3.8477 3.8477 3.9371 3.9371 3.9915 3.9915 4.2277 4.2277 4.2991 4.2991 4.4491 4.4491 4.6138 4.6138 4.6995 4.6995 4.8148 4.8148 4.9406 4.9406 5.2200 5.2200 5.5422 5.5422 5.7219 5.7219 9.7845 9.7845 10.3956 10.3956 11.1955 11.1955 11.4826 11.4826 11.8320 11.8320 12.1899 12.1900 12.2574 12.2574 12.7012 12.7012 12.8964 12.8964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1842 ( 7229 PWs) bands (ev): -32.1107 -32.1107 -32.0891 -32.0891 -17.0130 -17.0130 -16.9799 -16.9799 -16.9566 -16.9566 -16.9436 -16.9436 -14.2773 -14.2773 -14.1990 -14.1990 -14.1108 -14.1108 -14.0205 -14.0205 -13.9641 -13.9641 -13.9342 -13.9342 -13.5474 -13.5474 -13.4619 -13.4619 -13.2372 -13.2372 -13.1226 -13.1226 -13.0476 -13.0476 -12.9891 -12.9891 -11.5717 -11.5717 -10.1435 -10.1435 -9.5512 -9.5512 -9.4935 -9.4935 -7.5369 -7.5369 -7.4457 -7.4457 -3.0274 -3.0274 -1.6821 -1.6821 1.5633 1.5633 1.9856 1.9856 2.9109 2.9109 3.1046 3.1046 3.5186 3.5186 3.7154 3.7154 3.9483 3.9483 3.9959 3.9959 4.0712 4.0712 4.3730 4.3730 4.4682 4.4682 4.5499 4.5499 4.6966 4.6966 4.9469 4.9469 5.1522 5.1522 5.2642 5.2642 5.6134 5.6134 5.8624 5.8624 9.7519 9.7519 10.2786 10.2786 10.9871 10.9871 11.4289 11.4289 11.7241 11.7241 12.0522 12.0522 12.3444 12.3444 12.5594 12.5594 12.9444 12.9445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1611-0.0438 ( 7229 PWs) bands (ev): -32.1104 -32.1104 -32.0894 -32.0894 -17.0127 -17.0127 -16.9799 -16.9799 -16.9566 -16.9566 -16.9437 -16.9437 -14.2743 -14.2743 -14.2018 -14.2018 -14.1077 -14.1077 -14.0193 -14.0193 -13.9616 -13.9616 -13.9349 -13.9349 -13.5568 -13.5568 -13.4480 -13.4480 -13.2330 -13.2330 -13.1354 -13.1354 -13.0412 -13.0412 -12.9921 -12.9921 -11.6179 -11.6179 -10.0707 -10.0707 -9.5724 -9.5724 -9.4945 -9.4945 -7.5605 -7.5605 -7.4282 -7.4282 -3.0356 -3.0356 -1.6668 -1.6668 1.5569 1.5569 2.0363 2.0363 2.8576 2.8576 3.1016 3.1016 3.3945 3.3945 3.6933 3.6933 3.8800 3.8800 4.1010 4.1010 4.1874 4.1874 4.4400 4.4400 4.5070 4.5070 4.6831 4.6831 4.7443 4.7443 4.8763 4.8763 5.0076 5.0076 5.2173 5.2173 5.4867 5.4867 5.8233 5.8233 9.6738 9.6738 10.3168 10.3168 11.0789 11.0789 11.4880 11.4880 11.9133 11.9133 12.1035 12.1035 12.3180 12.3180 12.7285 12.7285 12.9519 12.9519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1611 0.1404 ( 7237 PWs) bands (ev): -32.1104 -32.1104 -32.0894 -32.0894 -17.0129 -17.0129 -16.9798 -16.9798 -16.9566 -16.9566 -16.9438 -16.9438 -14.2772 -14.2772 -14.1990 -14.1990 -14.1109 -14.1109 -14.0206 -14.0206 -13.9648 -13.9648 -13.9340 -13.9340 -13.5470 -13.5470 -13.4627 -13.4627 -13.2396 -13.2396 -13.1262 -13.1262 -13.0454 -13.0454 -12.9874 -12.9874 -11.5697 -11.5697 -10.1395 -10.1395 -9.5504 -9.5504 -9.4904 -9.4904 -7.5434 -7.5434 -7.4432 -7.4432 -3.0733 -3.0733 -1.6435 -1.6435 1.5626 1.5626 2.0239 2.0239 2.9805 2.9805 3.3243 3.3243 3.4816 3.4816 3.6983 3.6983 3.8453 3.8453 3.9664 3.9664 4.0429 4.0429 4.3163 4.3163 4.4908 4.4908 4.5784 4.5784 4.8056 4.8056 5.0129 5.0129 5.0391 5.0391 5.1517 5.1517 5.4240 5.4240 5.7518 5.7518 9.6871 9.6871 10.3650 10.3650 11.1058 11.1058 11.5946 11.5946 12.0064 12.0064 12.2091 12.2091 12.4694 12.4694 12.6016 12.6016 12.9060 12.9060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1611-0.2281 ( 7237 PWs) bands (ev): -32.1104 -32.1104 -32.0894 -32.0894 -17.0129 -17.0129 -16.9798 -16.9798 -16.9566 -16.9566 -16.9438 -16.9438 -14.2772 -14.2772 -14.1992 -14.1992 -14.1107 -14.1107 -14.0206 -14.0206 -13.9646 -13.9646 -13.9341 -13.9341 -13.5456 -13.5456 -13.4645 -13.4645 -13.2390 -13.2390 -13.1273 -13.1273 -13.0445 -13.0445 -12.9880 -12.9880 -11.5683 -11.5683 -10.1387 -10.1387 -9.5502 -9.5502 -9.4931 -9.4931 -7.5493 -7.5493 -7.4398 -7.4398 -3.0498 -3.0498 -1.6317 -1.6317 1.5432 1.5432 1.9764 1.9764 2.8661 2.8661 3.1048 3.1048 3.4127 3.4127 3.6746 3.6746 3.9465 3.9465 4.0377 4.0377 4.1691 4.1691 4.3594 4.3594 4.4180 4.4180 4.5793 4.5793 4.7902 4.7902 5.0102 5.0102 5.1384 5.1384 5.2686 5.2686 5.5531 5.5531 5.8724 5.8724 9.6489 9.6489 10.3135 10.3135 10.8887 10.8887 11.4211 11.4211 11.8695 11.8695 12.0819 12.0819 12.2609 12.2609 12.5414 12.5414 12.9899 12.9899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3222 0.0876 ( 7228 PWs) bands (ev): -32.1100 -32.1100 -32.0898 -32.0898 -17.0127 -17.0127 -16.9798 -16.9798 -16.9566 -16.9566 -16.9438 -16.9438 -14.2741 -14.2741 -14.2018 -14.2018 -14.1078 -14.1078 -14.0193 -14.0193 -13.9622 -13.9622 -13.9347 -13.9347 -13.5554 -13.5554 -13.4511 -13.4511 -13.2333 -13.2333 -13.1405 -13.1405 -13.0391 -13.0391 -12.9906 -12.9906 -11.6128 -11.6128 -10.0713 -10.0713 -9.5718 -9.5718 -9.4898 -9.4898 -7.5710 -7.5710 -7.4237 -7.4237 -3.0605 -3.0605 -1.6011 -1.6011 1.5349 1.5349 2.0583 2.0583 2.7251 2.7251 3.0615 3.0615 3.3707 3.3707 3.5517 3.5517 3.8056 3.8056 4.0657 4.0657 4.2764 4.2764 4.5534 4.5534 4.6116 4.6116 4.6613 4.6613 4.7899 4.7899 4.8938 4.8938 5.1483 5.1483 5.1674 5.1674 5.5057 5.5057 5.8851 5.8851 9.5711 9.5711 10.2497 10.2497 10.9740 10.9740 11.4045 11.4045 12.0063 12.0063 12.1687 12.1687 12.3481 12.3481 12.6983 12.6983 12.9327 12.9327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3222 0.2719 ( 7234 PWs) bands (ev): -32.1100 -32.1100 -32.0898 -32.0898 -17.0129 -17.0129 -16.9797 -16.9797 -16.9566 -16.9566 -16.9440 -16.9440 -14.2771 -14.2771 -14.1991 -14.1991 -14.1108 -14.1108 -14.0206 -14.0206 -13.9653 -13.9653 -13.9338 -13.9338 -13.5450 -13.5450 -13.4655 -13.4655 -13.2415 -13.2415 -13.1305 -13.1305 -13.0423 -13.0423 -12.9865 -12.9865 -11.5663 -11.5663 -10.1348 -10.1348 -9.5494 -9.5494 -9.4899 -9.4899 -7.5550 -7.5550 -7.4383 -7.4383 -3.0936 -3.0936 -1.5953 -1.5953 1.5428 1.5428 2.0201 2.0201 2.9433 2.9433 3.2686 3.2686 3.4345 3.4345 3.5131 3.5131 3.9568 3.9568 4.0373 4.0373 4.1064 4.1064 4.4074 4.4074 4.4710 4.4710 4.6007 4.6007 4.8862 4.8862 4.9475 4.9475 5.0920 5.0920 5.1461 5.1461 5.3370 5.3370 5.7630 5.7630 9.5999 9.5999 10.3301 10.3301 11.1602 11.1602 11.6141 11.6141 12.0242 12.0242 12.2242 12.2242 12.3559 12.3559 12.6256 12.6256 12.8687 12.8687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 7205 PWs) bands (ev): -32.1016 -32.1016 -32.0933 -32.0933 -17.0013 -17.0013 -16.9857 -16.9857 -16.9495 -16.9495 -16.9422 -16.9422 -14.2532 -14.2532 -14.2141 -14.2141 -14.1110 -14.1110 -14.0625 -14.0625 -13.9487 -13.9487 -13.9351 -13.9351 -13.5498 -13.5498 -13.5046 -13.5046 -13.2303 -13.2303 -13.1741 -13.1741 -13.0474 -13.0474 -13.0263 -13.0263 -11.0410 -11.0410 -10.3237 -10.3237 -9.6454 -9.6454 -9.4987 -9.4987 -7.4848 -7.4848 -7.4337 -7.4337 -3.1470 -3.1470 -2.6414 -2.6414 2.0677 2.0677 2.4922 2.4922 2.8600 2.8600 3.3752 3.3752 3.5114 3.5114 3.6122 3.6122 3.7186 3.7186 3.8280 3.8280 4.0853 4.0853 4.2566 4.2566 4.4687 4.4687 4.5993 4.5993 4.7317 4.7317 4.8885 4.8885 5.1807 5.1807 5.3291 5.3291 5.4406 5.4406 5.5249 5.5249 9.7745 9.7745 10.2229 10.2229 11.3304 11.3304 11.5005 11.5005 12.1328 12.1328 12.2587 12.2587 12.4254 12.4254 12.6579 12.6579 12.8787 12.8787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1842 ( 7223 PWs) bands (ev): -32.1016 -32.1016 -32.0933 -32.0933 -17.0013 -17.0013 -16.9856 -16.9856 -16.9497 -16.9497 -16.9424 -16.9424 -14.2543 -14.2543 -14.2127 -14.2127 -14.1147 -14.1147 -14.0677 -14.0677 -13.9491 -13.9491 -13.9348 -13.9348 -13.5450 -13.5450 -13.5030 -13.5030 -13.2378 -13.2378 -13.1730 -13.1730 -13.0458 -13.0458 -13.0221 -13.0221 -11.0089 -11.0089 -10.3180 -10.3180 -9.6667 -9.6667 -9.5196 -9.5196 -7.4794 -7.4794 -7.4382 -7.4382 -3.1503 -3.1503 -2.6211 -2.6211 2.0212 2.0212 2.3857 2.3857 2.9930 2.9930 3.2038 3.2038 3.4072 3.4072 3.7190 3.7190 3.7748 3.7748 3.8663 3.8663 4.1979 4.1979 4.2576 4.2576 4.3961 4.3961 4.5444 4.5444 4.6102 4.6102 4.8928 4.8928 5.2273 5.2273 5.3835 5.3835 5.6022 5.6022 5.6684 5.6684 9.7664 9.7664 10.1384 10.1384 11.3048 11.3048 11.5196 11.5196 12.0503 12.0503 12.2101 12.2101 12.3454 12.3454 12.5363 12.5363 12.7219 12.7219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1611-0.0438 ( 7216 PWs) bands (ev): -32.1014 -32.1014 -32.0934 -32.0934 -17.0012 -17.0012 -16.9856 -16.9856 -16.9496 -16.9496 -16.9422 -16.9422 -14.2529 -14.2529 -14.2140 -14.2140 -14.1114 -14.1114 -14.0629 -14.0629 -13.9491 -13.9491 -13.9350 -13.9350 -13.5536 -13.5536 -13.5091 -13.5091 -13.2304 -13.2304 -13.1774 -13.1774 -13.0410 -13.0410 -13.0207 -13.0207 -11.0383 -11.0383 -10.3225 -10.3225 -9.6468 -9.6468 -9.4994 -9.4994 -7.4835 -7.4835 -7.4315 -7.4315 -3.1551 -3.1551 -2.6266 -2.6266 2.0756 2.0756 2.4487 2.4487 2.7875 2.7875 3.1331 3.1331 3.3555 3.3555 3.5210 3.5210 3.7972 3.7972 3.9069 3.9069 4.1714 4.1714 4.4069 4.4069 4.5020 4.5020 4.6916 4.6916 4.7610 4.7610 4.9508 4.9508 5.2389 5.2389 5.3603 5.3603 5.4516 5.4516 5.6148 5.6148 9.6312 9.6312 10.1566 10.1566 11.1987 11.1987 11.6152 11.6152 11.8973 11.8973 12.0867 12.0867 12.3860 12.3860 12.7104 12.7104 13.0270 13.0270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1611 0.1404 ( 7207 PWs) bands (ev): -32.1014 -32.1014 -32.0934 -32.0934 -17.0012 -17.0012 -16.9855 -16.9855 -16.9498 -16.9498 -16.9424 -16.9424 -14.2543 -14.2543 -14.2130 -14.2130 -14.1154 -14.1154 -14.0681 -14.0681 -13.9496 -13.9496 -13.9347 -13.9347 -13.5472 -13.5472 -13.5071 -13.5071 -13.2385 -13.2385 -13.1759 -13.1759 -13.0395 -13.0395 -13.0164 -13.0164 -11.0063 -11.0063 -10.3165 -10.3165 -9.6682 -9.6682 -9.5203 -9.5203 -7.4767 -7.4767 -7.4368 -7.4368 -3.1716 -3.1716 -2.6224 -2.6224 2.0485 2.0485 2.4290 2.4290 2.8384 2.8384 3.2467 3.2467 3.4824 3.4824 3.6064 3.6064 3.8185 3.8185 4.0342 4.0342 4.2386 4.2386 4.3172 4.3172 4.4471 4.4471 4.5143 4.5143 4.6934 4.6934 4.8264 4.8264 5.1621 5.1621 5.2627 5.2627 5.4919 5.4919 5.5920 5.5920 9.6523 9.6523 10.1906 10.1906 11.2708 11.2708 11.6703 11.6703 12.0597 12.0597 12.2488 12.2488 12.4449 12.4449 12.6126 12.6126 12.8528 12.8528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1611-0.2281 ( 7220 PWs) bands (ev): -32.1014 -32.1014 -32.0934 -32.0934 -17.0012 -17.0012 -16.9855 -16.9855 -16.9498 -16.9498 -16.9424 -16.9424 -14.2542 -14.2542 -14.2125 -14.2125 -14.1153 -14.1153 -14.0682 -14.0682 -13.9495 -13.9495 -13.9347 -13.9347 -13.5484 -13.5484 -13.5071 -13.5071 -13.2385 -13.2385 -13.1754 -13.1754 -13.0400 -13.0400 -13.0163 -13.0163 -11.0069 -11.0069 -10.3169 -10.3169 -9.6653 -9.6653 -9.5214 -9.5214 -7.4791 -7.4791 -7.4367 -7.4367 -3.1583 -3.1583 -2.6115 -2.6115 2.0496 2.0496 2.3500 2.3500 2.8404 2.8404 3.1007 3.1007 3.3591 3.3591 3.5731 3.5731 3.7275 3.7275 4.0361 4.0361 4.2625 4.2625 4.3876 4.3876 4.4853 4.4853 4.6156 4.6156 4.7079 4.7079 4.8928 4.8928 5.2119 5.2119 5.3799 5.3799 5.6137 5.6137 5.7000 5.7000 9.5532 9.5532 10.1391 10.1391 11.1429 11.1429 11.6542 11.6542 11.8786 11.8786 12.0782 12.0782 12.3787 12.3787 12.4760 12.4760 12.9596 12.9596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3222 0.0876 ( 7232 PWs) bands (ev): -32.1013 -32.1013 -32.0936 -32.0936 -17.0011 -17.0011 -16.9855 -16.9855 -16.9498 -16.9498 -16.9422 -16.9422 -14.2527 -14.2527 -14.2139 -14.2139 -14.1118 -14.1118 -14.0634 -14.0634 -13.9494 -13.9494 -13.9349 -13.9349 -13.5574 -13.5574 -13.5137 -13.5137 -13.2301 -13.2301 -13.1808 -13.1808 -13.0341 -13.0341 -13.0160 -13.0160 -11.0356 -11.0356 -10.3213 -10.3213 -9.6483 -9.6483 -9.5000 -9.5000 -7.4822 -7.4822 -7.4293 -7.4293 -3.1627 -3.1627 -2.6123 -2.6123 2.0882 2.0882 2.3814 2.3814 2.7364 2.7364 2.9785 2.9785 3.1800 3.1800 3.5289 3.5289 3.8624 3.8624 3.9589 3.9589 4.3070 4.3070 4.3603 4.3603 4.5454 4.5454 4.7066 4.7066 4.8942 4.8942 4.9441 4.9441 5.2736 5.2736 5.4019 5.4019 5.5242 5.5242 5.7093 5.7093 9.5285 9.5285 10.1099 10.1099 11.0887 11.0887 11.4451 11.4451 11.7887 11.7887 11.9086 11.9086 12.6116 12.6116 12.7639 12.7639 13.0928 13.0928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3222 0.2719 ( 7221 PWs) bands (ev): -32.1013 -32.1013 -32.0936 -32.0936 -17.0011 -17.0011 -16.9855 -16.9855 -16.9500 -16.9500 -16.9424 -16.9424 -14.2542 -14.2542 -14.2128 -14.2128 -14.1160 -14.1160 -14.0687 -14.0687 -13.9499 -13.9499 -13.9346 -13.9346 -13.5506 -13.5506 -13.5112 -13.5112 -13.2388 -13.2388 -13.1785 -13.1785 -13.0332 -13.0332 -13.0115 -13.0115 -11.0043 -11.0043 -10.3154 -10.3154 -9.6668 -9.6668 -9.5221 -9.5221 -7.4764 -7.4764 -7.4353 -7.4353 -3.1791 -3.1791 -2.6133 -2.6133 2.0825 2.0825 2.3899 2.3899 2.7751 2.7751 3.0651 3.0651 3.3073 3.3073 3.5007 3.5007 4.0128 4.0128 4.1461 4.1461 4.2150 4.2150 4.4247 4.4247 4.4821 4.4821 4.6992 4.6992 4.7772 4.7772 4.8311 4.8311 5.1291 5.1291 5.2447 5.2447 5.4995 5.4995 5.6107 5.6107 9.4521 9.4521 10.1186 10.1186 11.3620 11.3620 11.5973 11.5973 11.9239 11.9239 12.0915 12.0915 12.4821 12.4821 12.7376 12.7376 12.9325 12.9325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.4622 ev ! total energy = -659.41853840 Ry Harris-Foulkes estimate = -659.41853841 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -306.61380099 Ry hartree contribution = 197.29916575 Ry xc contribution = -140.81708165 Ry ewald contribution = -409.28682151 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CaBiClO2.save init_run : 3.02s CPU 3.28s WALL ( 1 calls) electrons : 133.22s CPU 139.05s WALL ( 1 calls) Called by init_run: wfcinit : 1.91s CPU 2.01s WALL ( 1 calls) potinit : 0.20s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 110.69s CPU 111.96s WALL ( 15 calls) sum_band : 17.55s CPU 19.80s WALL ( 15 calls) v_of_rho : 0.18s CPU 0.17s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.16s CPU 0.15s WALL ( 16 calls) newd : 4.90s CPU 7.31s WALL ( 16 calls) mix_rho : 0.11s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.34s WALL ( 651 calls) cegterg : 106.35s CPU 107.50s WALL ( 315 calls) Called by sum_band: sum_band:bec : 2.40s CPU 2.38s WALL ( 315 calls) addusdens : 4.08s CPU 6.20s WALL ( 15 calls) Called by *egterg: h_psi : 54.46s CPU 55.10s WALL ( 1707 calls) s_psi : 5.56s CPU 5.59s WALL ( 1707 calls) g_psi : 0.13s CPU 0.14s WALL ( 1371 calls) cdiaghg : 33.72s CPU 34.11s WALL ( 1686 calls) cegterg:over : 4.77s CPU 4.84s WALL ( 1371 calls) cegterg:upda : 4.60s CPU 4.55s WALL ( 1371 calls) cegterg:last : 1.32s CPU 1.34s WALL ( 315 calls) cdiaghg:chol : 2.04s CPU 2.09s WALL ( 1686 calls) cdiaghg:inve : 1.60s CPU 1.54s WALL ( 1686 calls) cdiaghg:para : 2.59s CPU 2.79s WALL ( 3372 calls) Called by h_psi: h_psi:vloc : 42.14s CPU 42.81s WALL ( 1707 calls) h_psi:vnl : 12.04s CPU 12.01s WALL ( 1707 calls) add_vuspsi : 6.29s CPU 6.25s WALL ( 1707 calls) General routines calbec : 7.79s CPU 7.81s WALL ( 2022 calls) fft : 0.85s CPU 0.88s WALL ( 480 calls) ffts : 0.02s CPU 0.03s WALL ( 124 calls) fftw : 44.96s CPU 45.67s WALL ( 437712 calls) interpolate : 0.12s CPU 0.12s WALL ( 124 calls) Parallel routines fft_scatter : 18.17s CPU 18.57s WALL ( 438316 calls) PWSCF : 2m21.75s CPU 2m29.33s WALL This run was terminated on: 14:25:54 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=