Program PWSCF v.5.4.0 starts on 22Mar2017 at 4:48:36 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 32 20 5 1940 964 139 Max 34 21 6 1946 987 148 Sum 2319 1461 413 139909 70121 10299 bravais-lattice index = 14 lattice parameter (alat) = 9.4277 a.u. unit-cell volume = 1466.8134 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.427654 celldm(2)= 1.030127 celldm(3)= 1.699312 celldm(4)= 0.000000 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 1.030127 0.000000 ) a(3) = ( 0.000000 0.000000 1.699312 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.970754 -0.000000 ) b(3) = ( 0.000000 0.000000 0.588473 ) PseudoPot. # 1 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. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Sn 14.00 118.71000 Sn( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.8496562 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5150634 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8496562 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5150634 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1961578), wk = 0.0266667 k( 3) = ( 0.0000000 0.1941508 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1941508 0.1961578), wk = 0.0533333 k( 5) = ( 0.0000000 0.3883017 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3883017 0.1961578), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1961578), wk = 0.0533333 k( 9) = ( 0.2000000 0.1941508 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1941508 0.1961578), wk = 0.1066667 k( 11) = ( 0.2000000 0.3883017 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3883017 0.1961578), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1961578), wk = 0.0533333 k( 15) = ( 0.4000000 0.1941508 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1941508 0.1961578), wk = 0.1066667 k( 17) = ( 0.4000000 0.3883017 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3883017 0.1961578), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 139909 G-vectors FFT dimensions: ( 54, 60, 96) Smooth grid: 70121 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 250, 134) NL pseudopotentials 0.47 Mb ( 125, 248) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.01 Mb ( 1944) G-vector shells 0.01 Mb ( 988) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 250, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.01 Mb ( 248, 2, 134) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.99563, renormalised to 112.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 18.4 secs total energy = -1040.97869454 Ry Harris-Foulkes estimate = -1042.39494875 Ry estimated scf accuracy < 1.84458846 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 2.7 total cpu time spent up to now is 34.0 secs total energy = -1041.21584175 Ry Harris-Foulkes estimate = -1042.60609077 Ry estimated scf accuracy < 3.09437324 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 2.0 total cpu time spent up to now is 47.6 secs total energy = -1041.86678836 Ry Harris-Foulkes estimate = -1041.89510923 Ry estimated scf accuracy < 0.06266866 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-05, avg # of iterations = 2.7 total cpu time spent up to now is 61.8 secs total energy = -1041.87830650 Ry Harris-Foulkes estimate = -1041.88481656 Ry estimated scf accuracy < 0.01536169 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 2.2 total cpu time spent up to now is 73.8 secs total energy = -1041.88149760 Ry Harris-Foulkes estimate = -1041.88163963 Ry estimated scf accuracy < 0.00046982 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-07, avg # of iterations = 3.6 total cpu time spent up to now is 87.9 secs total energy = -1041.88157111 Ry Harris-Foulkes estimate = -1041.88159054 Ry estimated scf accuracy < 0.00004751 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 100.4 secs total energy = -1041.88158156 Ry Harris-Foulkes estimate = -1041.88158153 Ry estimated scf accuracy < 0.00000191 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.7 total cpu time spent up to now is 115.1 secs total energy = -1041.88158202 Ry Harris-Foulkes estimate = -1041.88158218 Ry estimated scf accuracy < 0.00000058 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 126.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8741 PWs) bands (ev): -19.3643 -19.3643 -19.3556 -19.3556 -19.1436 -19.1436 -19.1353 -19.1353 -17.2230 -17.2230 -17.2162 -17.2162 -17.1175 -17.1175 -17.0597 -17.0597 -15.9851 -15.9851 -15.9706 -15.9706 -15.9539 -15.9539 -15.8560 -15.8560 -15.8195 -15.8195 -15.7743 -15.7743 -15.6958 -15.6958 -15.6564 -15.6564 -14.9714 -14.9714 -14.9653 -14.9653 -14.9532 -14.9532 -14.9252 -14.9252 -14.8955 -14.8955 -14.8877 -14.8877 -14.8783 -14.8783 -14.7736 -14.7736 -14.7304 -14.7304 -14.6435 -14.6435 -14.4428 -14.4428 -14.4305 -14.4305 -3.8185 -3.8185 -3.6782 -3.6782 -1.3450 -1.3450 -1.1187 -1.1187 -0.5511 -0.5511 -0.4236 -0.4236 -0.2576 -0.2576 -0.2200 -0.2200 -0.2029 -0.2029 -0.1577 -0.1577 0.3445 0.3445 0.5362 0.5362 0.6174 0.6174 0.7118 0.7118 0.7227 0.7227 0.8966 0.8966 1.0429 1.0429 1.1016 1.1016 1.3594 1.3594 1.4318 1.4318 1.7214 1.7214 1.7735 1.7735 1.9271 1.9271 1.9811 1.9811 2.0685 2.0685 4.3013 4.3013 4.5996 4.5996 4.9957 4.9957 8.2773 8.2773 8.8367 8.8367 9.5741 9.5741 9.8678 9.8678 10.4485 10.4485 10.8421 10.8421 10.8567 10.8567 11.0918 11.0918 11.2275 11.2275 11.9161 11.9161 12.2043 12.2043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1962 ( 8774 PWs) bands (ev): -19.3622 -19.3621 -19.3578 -19.3577 -19.1416 -19.1415 -19.1374 -19.1373 -17.2049 -17.2008 -17.1777 -17.1738 -17.1485 -17.1469 -17.1009 -17.0971 -15.9853 -15.9844 -15.9836 -15.9781 -15.9305 -15.9044 -15.8822 -15.8595 -15.8256 -15.8044 -15.7964 -15.7722 -15.6871 -15.6818 -15.6660 -15.6639 -14.9738 -14.9729 -14.9706 -14.9666 -14.9451 -14.9319 -14.9310 -14.9244 -14.8950 -14.8928 -14.8927 -14.8880 -14.8611 -14.8511 -14.8066 -14.7963 -14.7159 -14.7045 -14.6738 -14.6568 -14.4443 -14.4391 -14.4343 -14.4275 -3.7845 -3.7833 -3.7145 -3.7132 -1.2799 -1.2772 -1.1651 -1.1610 -0.5303 -0.5224 -0.4280 -0.4177 -0.3507 -0.3446 -0.2990 -0.2963 -0.0893 -0.0842 -0.0703 -0.0647 0.3147 0.3260 0.4189 0.4191 0.5966 0.5971 0.6035 0.6057 0.7252 0.7348 0.7828 0.8062 0.9850 1.0038 1.0641 1.0753 1.3938 1.4075 1.4976 1.5183 1.7910 1.8148 1.8678 1.8888 2.0037 2.0161 2.0334 2.0390 2.3903 2.3945 3.5103 3.5124 4.8730 4.8917 4.9675 4.9844 8.5483 8.6805 9.1399 9.1734 9.2673 9.4759 9.8363 10.0364 10.0813 10.1390 10.5965 10.7654 10.8161 10.9516 10.9935 11.0901 11.3298 11.4828 11.6483 11.7391 12.1559 12.3552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1942-0.0000 ( 8742 PWs) bands (ev): -19.3605 -19.3605 -19.3536 -19.3534 -19.1428 -19.1427 -19.1360 -19.1359 -17.2262 -17.2218 -17.2176 -17.2122 -17.1170 -17.1165 -17.0658 -17.0648 -15.9811 -15.9768 -15.9710 -15.9679 -15.9604 -15.9552 -15.8668 -15.8593 -15.8207 -15.8103 -15.7956 -15.7554 -15.6956 -15.6914 -15.6762 -15.6451 -14.9707 -14.9663 -14.9653 -14.9585 -14.9571 -14.9559 -14.9338 -14.9162 -14.8992 -14.8972 -14.8909 -14.8874 -14.8720 -14.8659 -14.7948 -14.7868 -14.7338 -14.7158 -14.6655 -14.6521 -14.4421 -14.4289 -14.4246 -14.4216 -3.7515 -3.7504 -3.6238 -3.6231 -1.4354 -1.4320 -1.2150 -1.2019 -0.6393 -0.6231 -0.4048 -0.3995 -0.3608 -0.3485 -0.3327 -0.3191 -0.1712 -0.1465 -0.0601 -0.0515 0.3285 0.3307 0.3933 0.3942 0.6668 0.6716 0.6781 0.6893 0.8816 0.8840 0.9606 0.9739 1.0624 1.0738 1.0956 1.0968 1.3437 1.3680 1.3876 1.3887 1.6009 1.6018 1.7757 1.7827 1.9586 1.9633 2.0184 2.0208 2.4125 2.4156 4.3518 4.3556 4.5832 4.5875 4.7064 4.7169 8.3939 8.4213 8.8162 8.9003 9.0039 9.0256 9.8006 9.8378 10.2833 10.3040 10.5431 10.6182 10.7949 10.8834 11.0847 11.0979 11.3517 11.3699 11.8889 11.9655 12.2930 12.3356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1942 0.1962 ( 8760 PWs) bands (ev): -19.3588 -19.3587 -19.3554 -19.3552 -19.1411 -19.1410 -19.1377 -19.1376 -17.2038 -17.2018 -17.1796 -17.1766 -17.1463 -17.1449 -17.1040 -17.1014 -15.9835 -15.9804 -15.9771 -15.9705 -15.9325 -15.9231 -15.8804 -15.8717 -15.8238 -15.8126 -15.7888 -15.7650 -15.6874 -15.6847 -15.6750 -15.6558 -14.9725 -14.9683 -14.9668 -14.9629 -14.9461 -14.9374 -14.9326 -14.9191 -14.8991 -14.8940 -14.8905 -14.8860 -14.8629 -14.8497 -14.8213 -14.8069 -14.7166 -14.7039 -14.6805 -14.6664 -14.4395 -14.4331 -14.4252 -14.4219 -3.7199 -3.7184 -3.6560 -3.6547 -1.3753 -1.3704 -1.2616 -1.2523 -0.5861 -0.5731 -0.4414 -0.4362 -0.3525 -0.3504 -0.3201 -0.3101 -0.1856 -0.1692 -0.1180 -0.1077 0.3053 0.3108 0.3587 0.3651 0.6607 0.6707 0.6900 0.7053 0.8157 0.8303 0.8586 0.8679 1.0834 1.0974 1.1373 1.1473 1.3425 1.3506 1.4528 1.4653 1.7064 1.7098 1.7734 1.7891 1.9646 1.9673 1.9991 2.0050 2.7818 2.7865 3.6732 3.6806 4.7348 4.7445 4.7810 4.7868 8.4894 8.5827 8.7644 8.9018 9.3187 9.4241 9.8905 10.0071 10.0834 10.1116 10.4632 10.5358 10.6443 10.7063 10.8564 10.9304 11.3527 11.4353 11.7034 11.8027 12.3632 12.4902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3883-0.0000 ( 8770 PWs) bands (ev): -19.3536 -19.3535 -19.3510 -19.3508 -19.1406 -19.1405 -19.1380 -19.1379 -17.2265 -17.2205 -17.2198 -17.2134 -17.1064 -17.1044 -17.0839 -17.0816 -15.9852 -15.9821 -15.9711 -15.9671 -15.9375 -15.9288 -15.8949 -15.8924 -15.8187 -15.8064 -15.7852 -15.7631 -15.6935 -15.6879 -15.6731 -15.6524 -14.9716 -14.9665 -14.9640 -14.9613 -14.9494 -14.9408 -14.9368 -14.9172 -14.8971 -14.8935 -14.8911 -14.8795 -14.8785 -14.8433 -14.8416 -14.8193 -14.7129 -14.7021 -14.6877 -14.6838 -14.4309 -14.4200 -14.4139 -14.4117 -3.6079 -3.6068 -3.5472 -3.5470 -1.5440 -1.5401 -1.4215 -1.4203 -0.7566 -0.7223 -0.6213 -0.5886 -0.3043 -0.2789 -0.2703 -0.2649 -0.2372 -0.2078 -0.1181 -0.1107 0.3658 0.3711 0.3931 0.3997 0.7392 0.7451 0.7923 0.7967 0.9488 0.9557 1.0337 1.0367 1.1095 1.1130 1.1335 1.1478 1.3100 1.3319 1.3453 1.3715 1.5914 1.5992 1.6974 1.7085 1.9215 1.9238 1.9407 1.9425 3.1980 3.1982 4.0194 4.0218 4.4631 4.4689 4.5446 4.5460 8.4468 8.5541 8.6887 8.7763 8.9095 8.9110 9.3526 9.3718 9.9505 9.9811 10.3542 10.4820 10.8560 10.8648 10.9754 11.0013 11.6507 11.7146 11.9399 11.9477 12.2057 12.2390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3883 0.1962 ( 8783 PWs) bands (ev): -19.3529 -19.3529 -19.3516 -19.3515 -19.1399 -19.1399 -19.1387 -19.1386 -17.2006 -17.1990 -17.1891 -17.1868 -17.1335 -17.1327 -17.1157 -17.1140 -15.9789 -15.9715 -15.9625 -15.9561 -15.9381 -15.9317 -15.9091 -15.9005 -15.8118 -15.7972 -15.7916 -15.7727 -15.6857 -15.6796 -15.6761 -15.6610 -14.9659 -14.9616 -14.9563 -14.9506 -14.9487 -14.9447 -14.9393 -14.9225 -14.8978 -14.8937 -14.8908 -14.8855 -14.8584 -14.8559 -14.8489 -14.8280 -14.7059 -14.6997 -14.6904 -14.6864 -14.4282 -14.4216 -14.4185 -14.4161 -3.5910 -3.5900 -3.5605 -3.5599 -1.5147 -1.5116 -1.4522 -1.4504 -0.6746 -0.6492 -0.5582 -0.5404 -0.4133 -0.4033 -0.3076 -0.2917 -0.2396 -0.2346 -0.2085 -0.1996 0.3711 0.3730 0.3899 0.3933 0.7862 0.7974 0.8828 0.9009 0.9087 0.9231 1.0403 1.0521 1.0994 1.1157 1.1543 1.1659 1.2882 1.2939 1.3285 1.3379 1.6333 1.6360 1.6823 1.6913 1.9309 1.9335 1.9410 1.9433 3.4554 3.4612 4.0497 4.0603 4.1690 4.1730 4.4658 4.4717 8.4403 8.4787 8.5409 8.5826 9.3265 9.3786 9.5918 9.6744 9.8780 9.9673 10.3013 10.3855 10.5817 10.6274 10.7452 10.7690 11.6872 11.7726 11.8559 11.8847 12.3308 12.3779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8759 PWs) bands (ev): -19.3434 -19.3411 -19.3356 -19.3337 -19.1650 -19.1627 -19.1575 -19.1551 -17.2247 -17.2188 -17.2178 -17.2128 -17.1138 -17.1128 -17.0658 -17.0658 -15.9863 -15.9817 -15.9738 -15.9664 -15.9518 -15.9505 -15.8687 -15.8675 -15.8200 -15.7923 -15.7771 -15.7464 -15.7135 -15.6929 -15.6793 -15.6530 -14.9738 -14.9702 -14.9651 -14.9627 -14.9525 -14.9487 -14.9291 -14.9217 -14.8976 -14.8930 -14.8898 -14.8881 -14.8747 -14.8723 -14.8007 -14.7799 -14.7113 -14.7042 -14.6335 -14.6105 -14.4750 -14.4606 -14.4528 -14.4528 -3.6580 -3.6546 -3.5085 -3.5022 -1.7664 -1.7651 -1.5300 -1.5252 -0.6687 -0.6235 -0.3178 -0.2913 -0.2845 -0.2537 -0.1747 -0.1439 -0.0679 -0.0434 0.0217 0.0487 0.3481 0.3487 0.4716 0.4803 0.5841 0.5877 0.6329 0.6403 0.8007 0.8126 0.8474 0.8596 0.9839 0.9852 1.0655 1.0665 1.2595 1.2604 1.5553 1.5646 1.7857 1.7874 1.8056 1.8063 1.9252 1.9321 2.0234 2.0303 2.3342 2.3347 4.4305 4.4346 4.6224 4.6384 4.7398 4.7490 8.4149 8.4928 8.7908 8.7932 9.0795 9.1120 9.6304 9.7567 10.4780 10.5442 10.6382 10.6725 10.8524 10.8939 10.9992 11.0832 11.1744 11.2265 11.6048 11.6569 11.8157 11.9273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1962 ( 8751 PWs) bands (ev): -19.3414 -19.3393 -19.3375 -19.3355 -19.1631 -19.1608 -19.1594 -19.1570 -17.2023 -17.1986 -17.1800 -17.1763 -17.1444 -17.1409 -17.1047 -17.1016 -15.9847 -15.9819 -15.9796 -15.9755 -15.9326 -15.9114 -15.8907 -15.8735 -15.8139 -15.7942 -15.7772 -15.7546 -15.7030 -15.6866 -15.6819 -15.6628 -14.9722 -14.9715 -14.9691 -14.9635 -14.9454 -14.9337 -14.9317 -14.9241 -14.8957 -14.8930 -14.8910 -14.8875 -14.8611 -14.8519 -14.8216 -14.8049 -14.6943 -14.6787 -14.6549 -14.6317 -14.4724 -14.4628 -14.4565 -14.4518 -3.6212 -3.6167 -3.5465 -3.5407 -1.7040 -1.7009 -1.5841 -1.5799 -0.5935 -0.5561 -0.4111 -0.3861 -0.2313 -0.2161 -0.1792 -0.1563 -0.0502 -0.0264 0.0227 0.0505 0.3069 0.3121 0.3849 0.3909 0.4843 0.4952 0.5542 0.5565 0.7954 0.8091 0.8310 0.8481 1.0142 1.0294 1.1769 1.1841 1.3146 1.3231 1.4779 1.4913 1.8086 1.8275 1.8747 1.8915 1.9542 1.9657 2.0118 2.0210 2.7267 2.7304 3.6963 3.6986 4.7624 4.7741 4.8416 4.8540 8.6792 8.8217 9.0066 9.1404 9.1802 9.2423 9.5561 9.6085 10.0160 10.2520 10.3923 10.5149 10.6637 10.7811 10.8909 10.9865 11.2900 11.3448 11.4794 11.5156 12.2553 12.3338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1942-0.0000 ( 8756 PWs) bands (ev): -19.3401 -19.3379 -19.3338 -19.3318 -19.1640 -19.1617 -19.1579 -19.1556 -17.2257 -17.2206 -17.2177 -17.2123 -17.1133 -17.1115 -17.0713 -17.0702 -15.9815 -15.9772 -15.9725 -15.9620 -15.9536 -15.9472 -15.8711 -15.8697 -15.8143 -15.7987 -15.7796 -15.7472 -15.7120 -15.6942 -15.6853 -15.6557 -14.9702 -14.9671 -14.9604 -14.9589 -14.9542 -14.9498 -14.9315 -14.9173 -14.8986 -14.8936 -14.8916 -14.8854 -14.8714 -14.8633 -14.8052 -14.7901 -14.7122 -14.7048 -14.6507 -14.6260 -14.4765 -14.4558 -14.4515 -14.4470 -3.5965 -3.5919 -3.4606 -3.4538 -1.8255 -1.8157 -1.5890 -1.5849 -0.6127 -0.5750 -0.3702 -0.3518 -0.3199 -0.3034 -0.2381 -0.2043 0.0000 0.0061 0.0244 0.0361 0.2633 0.2718 0.4022 0.4161 0.5707 0.5734 0.6742 0.6801 0.8318 0.8442 0.9406 0.9421 0.9866 1.0023 1.0979 1.1198 1.2607 1.2648 1.5065 1.5162 1.6788 1.6841 1.7873 1.7926 1.9209 1.9257 1.9985 2.0049 2.6985 2.7001 4.4368 4.4422 4.5519 4.5606 4.6431 4.6500 8.2253 8.2559 8.7756 8.8747 9.0826 9.2278 9.4639 9.6020 10.0193 10.0600 10.2678 10.3041 10.7256 10.8989 11.1957 11.2472 11.4930 11.5297 11.8831 11.9342 11.9556 12.2050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1942 0.1962 ( 8758 PWs) bands (ev): -19.3385 -19.3363 -19.3354 -19.3333 -19.1625 -19.1602 -19.1595 -19.1571 -17.2015 -17.1995 -17.1820 -17.1787 -17.1430 -17.1401 -17.1081 -17.1059 -15.9818 -15.9763 -15.9741 -15.9646 -15.9322 -15.9232 -15.8862 -15.8793 -15.8129 -15.8017 -15.7746 -15.7553 -15.7023 -15.6931 -15.6822 -15.6654 -14.9696 -14.9666 -14.9628 -14.9592 -14.9448 -14.9367 -14.9320 -14.9204 -14.8983 -14.8947 -14.8878 -14.8827 -14.8631 -14.8501 -14.8274 -14.8114 -14.6976 -14.6855 -14.6635 -14.6444 -14.4717 -14.4607 -14.4534 -14.4493 -3.5621 -3.5569 -3.4941 -3.4878 -1.7667 -1.7587 -1.6468 -1.6422 -0.5436 -0.5120 -0.4023 -0.3795 -0.3022 -0.2885 -0.2402 -0.2138 -0.0319 -0.0150 -0.0023 0.0182 0.2237 0.2278 0.2997 0.3053 0.5778 0.5882 0.6443 0.6546 0.8162 0.8354 0.8832 0.8988 1.0883 1.0961 1.2050 1.2165 1.2711 1.2754 1.4360 1.4473 1.7550 1.7627 1.7930 1.8030 1.9376 1.9436 1.9799 1.9885 3.0301 3.0323 3.8331 3.8359 4.6268 4.6370 4.7371 4.7502 8.4655 8.5240 8.8335 9.0007 9.2309 9.3196 9.4323 9.4990 9.8073 9.9066 10.1252 10.2212 10.8390 10.9398 11.0787 11.1260 11.4627 11.5311 11.6871 11.8075 12.2513 12.3230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3883-0.0000 ( 8765 PWs) bands (ev): -19.3341 -19.3319 -19.3316 -19.3295 -19.1617 -19.1594 -19.1594 -19.1571 -17.2258 -17.2213 -17.2200 -17.2150 -17.1044 -17.1022 -17.0863 -17.0844 -15.9819 -15.9800 -15.9667 -15.9637 -15.9280 -15.9205 -15.8917 -15.8893 -15.8066 -15.7944 -15.7825 -15.7605 -15.7076 -15.7008 -15.6819 -15.6665 -14.9679 -14.9657 -14.9599 -14.9590 -14.9439 -14.9366 -14.9301 -14.9165 -14.8974 -14.8927 -14.8861 -14.8837 -14.8713 -14.8419 -14.8347 -14.8131 -14.6985 -14.6951 -14.6783 -14.6629 -14.4706 -14.4580 -14.4475 -14.4419 -3.4631 -3.4567 -3.3991 -3.3916 -1.8659 -1.8568 -1.7484 -1.7438 -0.6105 -0.5811 -0.5290 -0.5006 -0.2614 -0.2425 -0.2304 -0.2169 -0.1121 -0.0857 -0.0507 -0.0296 0.2971 0.3044 0.3510 0.3567 0.7098 0.7252 0.7390 0.7537 0.8405 0.8527 0.9504 0.9745 1.0589 1.0645 1.1679 1.1778 1.2790 1.2839 1.3942 1.4067 1.6539 1.6603 1.7219 1.7303 1.8802 1.8848 1.9127 1.9191 3.3869 3.3876 4.0767 4.0792 4.4851 4.4911 4.5720 4.5758 8.2667 8.3334 8.6047 8.7205 8.8076 8.8651 9.0548 9.1648 10.1563 10.1703 10.3501 10.4764 10.6823 10.8111 10.8435 11.0025 11.6611 11.7509 11.9578 12.0477 12.1453 12.2477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3883 0.1962 ( 8776 PWs) bands (ev): -19.3334 -19.3322 -19.3312 -19.3301 -19.1612 -19.1600 -19.1589 -19.1577 -17.1989 -17.1975 -17.1896 -17.1870 -17.1337 -17.1322 -17.1189 -17.1172 -15.9747 -15.9655 -15.9580 -15.9508 -15.9310 -15.9252 -15.9059 -15.8961 -15.8030 -15.7942 -15.7812 -15.7677 -15.6997 -15.6964 -15.6831 -15.6739 -14.9616 -14.9581 -14.9519 -14.9479 -14.9442 -14.9374 -14.9359 -14.9210 -14.8975 -14.8938 -14.8868 -14.8809 -14.8566 -14.8544 -14.8452 -14.8257 -14.6927 -14.6876 -14.6787 -14.6704 -14.4673 -14.4608 -14.4506 -14.4472 -3.4436 -3.4369 -3.4113 -3.4042 -1.8412 -1.8351 -1.7807 -1.7788 -0.5498 -0.5296 -0.4915 -0.4727 -0.2970 -0.2846 -0.2278 -0.2188 -0.1685 -0.1534 -0.1215 -0.1045 0.3045 0.3123 0.3298 0.3366 0.7288 0.7317 0.7670 0.7732 0.8599 0.8691 0.9279 0.9397 1.1257 1.1312 1.2315 1.2401 1.2515 1.2582 1.3526 1.3634 1.6742 1.6798 1.7071 1.7150 1.8946 1.8999 1.9117 1.9177 3.6143 3.6177 4.1385 4.1417 4.2081 4.2145 4.4748 4.4839 8.4162 8.4381 8.5475 8.6308 8.9906 9.0248 9.1164 9.2024 9.9634 10.0120 10.4198 10.4642 10.6264 10.7063 10.8826 10.9233 11.6599 11.7487 11.8159 11.9445 12.3087 12.3263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8716 PWs) bands (ev): -19.2872 -19.2835 -19.2814 -19.2781 -19.2191 -19.2154 -19.2133 -19.2097 -17.2232 -17.2209 -17.2124 -17.2106 -17.1009 -17.0997 -17.0820 -17.0814 -15.9852 -15.9803 -15.9746 -15.9669 -15.9371 -15.9304 -15.9036 -15.8969 -15.7912 -15.7534 -15.7528 -15.7435 -15.7273 -15.7118 -15.6931 -15.6701 -14.9728 -14.9691 -14.9636 -14.9602 -14.9471 -14.9369 -14.9342 -14.9251 -14.8963 -14.8931 -14.8898 -14.8878 -14.8685 -14.8533 -14.8436 -14.8176 -14.6491 -14.6292 -14.5883 -14.5543 -14.5452 -14.5352 -14.5048 -14.4955 -3.1970 -3.1924 -3.0232 -3.0132 -2.5136 -2.5107 -2.3081 -2.2987 -0.6352 -0.5889 -0.4732 -0.4324 -0.1983 -0.1659 -0.0569 -0.0247 0.1210 0.1335 0.2748 0.2986 0.3302 0.3343 0.4664 0.4828 0.5775 0.5853 0.6140 0.6143 0.7527 0.7687 0.7857 0.7881 0.8850 0.8875 0.9380 0.9406 1.4068 1.4147 1.4851 1.4972 1.7968 1.7988 1.7993 1.8030 1.9450 1.9567 1.9825 1.9939 3.1694 3.1746 4.0434 4.0498 4.6582 4.6656 4.7162 4.7276 8.4637 8.5127 8.5688 8.5985 9.0679 9.1287 9.4719 9.4870 10.1595 10.2625 10.3088 10.3744 10.6416 10.6594 10.8080 10.8214 11.2879 11.3051 11.6215 11.6416 12.1405 12.2002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1962 ( 8749 PWs) bands (ev): -19.2858 -19.2829 -19.2822 -19.2795 -19.2177 -19.2148 -19.2140 -19.2112 -17.1961 -17.1943 -17.1838 -17.1824 -17.1316 -17.1292 -17.1148 -17.1140 -15.9804 -15.9765 -15.9729 -15.9708 -15.9285 -15.9203 -15.9106 -15.9032 -15.7819 -15.7627 -15.7462 -15.7404 -15.7203 -15.7115 -15.6963 -15.6806 -14.9681 -14.9675 -14.9631 -14.9606 -14.9422 -14.9370 -14.9340 -14.9290 -14.8945 -14.8914 -14.8899 -14.8884 -14.8560 -14.8515 -14.8468 -14.8297 -14.6319 -14.6115 -14.5988 -14.5737 -14.5444 -14.5252 -14.5201 -14.5059 -3.1557 -3.1491 -3.0695 -3.0605 -2.4562 -2.4503 -2.3535 -2.3448 -0.5455 -0.5079 -0.3914 -0.3722 -0.2914 -0.2738 -0.1524 -0.1279 0.1312 0.1423 0.2112 0.2237 0.3081 0.3126 0.3628 0.3675 0.5022 0.5147 0.5716 0.5826 0.7518 0.7613 0.7712 0.7811 1.0754 1.0831 1.1522 1.1555 1.3586 1.3637 1.4215 1.4336 1.8394 1.8531 1.8755 1.8834 1.9255 1.9349 1.9633 1.9765 3.4345 3.4441 4.0677 4.0713 4.2965 4.2986 4.6082 4.6195 8.7173 8.7826 8.8733 8.9044 9.1758 9.3600 9.4973 9.5982 9.7288 9.7574 10.1642 10.2397 10.3811 10.4631 10.6523 10.7871 11.3641 11.4657 11.5411 11.6271 12.2991 12.3224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1942-0.0000 ( 8731 PWs) bands (ev): -19.2851 -19.2814 -19.2803 -19.2770 -19.2178 -19.2141 -19.2130 -19.2094 -17.2236 -17.2212 -17.2156 -17.2133 -17.1015 -17.0993 -17.0853 -17.0836 -15.9821 -15.9793 -15.9692 -15.9608 -15.9345 -15.9186 -15.9004 -15.8871 -15.7915 -15.7639 -15.7474 -15.7460 -15.7333 -15.7154 -15.6988 -15.6815 -14.9683 -14.9665 -14.9601 -14.9580 -14.9416 -14.9376 -14.9284 -14.9222 -14.8965 -14.8941 -14.8865 -14.8825 -14.8663 -14.8477 -14.8397 -14.8146 -14.6541 -14.6358 -14.5992 -14.5718 -14.5544 -14.5376 -14.5172 -14.5006 -3.1580 -3.1514 -3.0021 -2.9914 -2.5030 -2.4943 -2.3114 -2.3025 -0.5538 -0.5107 -0.4117 -0.3716 -0.2361 -0.2155 -0.1118 -0.0950 0.0939 0.1092 0.2312 0.2386 0.2585 0.2666 0.3696 0.3843 0.5704 0.5839 0.6688 0.6717 0.7102 0.7277 0.8568 0.8721 0.9211 0.9298 0.9680 0.9739 1.3724 1.3781 1.4614 1.4704 1.7808 1.7824 1.7914 1.7961 1.9003 1.9060 1.9501 1.9597 3.3742 3.3804 4.0882 4.0968 4.6021 4.6150 4.6803 4.6870 8.2727 8.3300 8.6007 8.6495 8.8958 8.9586 9.0391 9.0926 9.9974 10.0267 10.4711 10.5019 10.6996 10.7871 11.1424 11.2048 11.3786 11.4011 11.5769 11.7189 12.2574 12.3389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1942 0.1962 ( 8753 PWs) bands (ev): -19.2839 -19.2815 -19.2803 -19.2780 -19.2167 -19.2143 -19.2130 -19.2106 -17.1960 -17.1946 -17.1863 -17.1843 -17.1326 -17.1302 -17.1183 -17.1170 -15.9770 -15.9719 -15.9639 -15.9545 -15.9308 -15.9181 -15.9058 -15.8962 -15.7842 -15.7697 -15.7463 -15.7411 -15.7262 -15.7170 -15.7013 -15.6899 -14.9628 -14.9613 -14.9561 -14.9548 -14.9406 -14.9357 -14.9312 -14.9256 -14.8968 -14.8956 -14.8817 -14.8787 -14.8603 -14.8487 -14.8455 -14.8282 -14.6390 -14.6224 -14.6093 -14.5873 -14.5501 -14.5317 -14.5274 -14.5118 -3.1164 -3.1087 -3.0377 -3.0279 -2.4577 -2.4493 -2.3609 -2.3523 -0.4748 -0.4396 -0.3474 -0.3317 -0.2670 -0.2547 -0.1652 -0.1439 0.0658 0.0776 0.1408 0.1509 0.2576 0.2631 0.3000 0.3091 0.5223 0.5325 0.5906 0.5966 0.7405 0.7571 0.7811 0.7967 1.1181 1.1239 1.1792 1.1857 1.3237 1.3293 1.3971 1.4051 1.8143 1.8261 1.8331 1.8370 1.8954 1.8991 1.9303 1.9413 3.6072 3.6157 4.1445 4.1505 4.2902 4.2987 4.5610 4.5759 8.4939 8.5440 8.7167 8.7686 8.9758 9.0157 9.0815 9.1575 9.8517 9.9520 10.2398 10.3223 10.6326 10.7298 10.9155 11.0104 11.4712 11.5274 11.5779 11.6836 12.3250 12.4063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3883-0.0000 ( 8765 PWs) bands (ev): -19.2812 -19.2793 -19.2775 -19.2757 -19.2150 -19.2131 -19.2113 -19.2095 -17.2236 -17.2222 -17.2206 -17.2186 -17.0990 -17.0971 -17.0921 -17.0907 -15.9762 -15.9693 -15.9654 -15.9614 -15.9076 -15.9021 -15.8960 -15.8854 -15.7824 -15.7681 -15.7567 -15.7434 -15.7415 -15.7297 -15.7091 -15.7014 -14.9611 -14.9608 -14.9568 -14.9558 -14.9317 -14.9279 -14.9248 -14.9190 -14.8956 -14.8904 -14.8886 -14.8833 -14.8498 -14.8357 -14.8311 -14.8169 -14.6555 -14.6371 -14.6312 -14.6070 -14.5598 -14.5445 -14.5337 -14.5175 -3.0665 -3.0573 -2.9969 -2.9859 -2.4387 -2.4284 -2.3499 -2.3412 -0.4494 -0.4270 -0.3859 -0.3785 -0.2489 -0.2244 -0.1374 -0.1223 0.0190 0.0308 0.0802 0.0940 0.2213 0.2255 0.2761 0.2870 0.6131 0.6170 0.6465 0.6611 0.8029 0.8076 0.8971 0.9099 0.9899 0.9989 1.0240 1.0280 1.3540 1.3564 1.4001 1.4074 1.7469 1.7524 1.7534 1.7615 1.8249 1.8292 1.8561 1.8656 3.7962 3.7994 4.0889 4.0934 4.5330 4.5412 4.5727 4.5787 7.9348 7.9521 8.1374 8.1689 9.0077 9.0448 9.3137 9.3156 9.8222 9.8498 10.4939 10.5218 10.7379 10.7456 10.9492 11.0349 11.6419 11.6915 11.8697 12.0072 12.0808 12.1876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3883 0.1962 ( 8750 PWs) bands (ev): -19.2805 -19.2796 -19.2769 -19.2760 -19.2147 -19.2137 -19.2110 -19.2101 -17.1951 -17.1939 -17.1910 -17.1890 -17.1317 -17.1300 -17.1257 -17.1242 -15.9642 -15.9549 -15.9505 -15.9446 -15.9208 -15.9135 -15.9035 -15.8939 -15.7802 -15.7737 -15.7522 -15.7452 -15.7347 -15.7299 -15.7104 -15.7060 -14.9531 -14.9511 -14.9468 -14.9449 -14.9337 -14.9310 -14.9273 -14.9214 -14.8957 -14.8940 -14.8791 -14.8748 -14.8525 -14.8485 -14.8422 -14.8302 -14.6453 -14.6357 -14.6287 -14.6155 -14.5559 -14.5481 -14.5347 -14.5262 -3.0340 -3.0243 -2.9970 -2.9863 -2.4383 -2.4292 -2.3914 -2.3833 -0.3882 -0.3697 -0.3393 -0.3275 -0.2367 -0.2205 -0.1693 -0.1581 -0.0133 -0.0056 0.0263 0.0378 0.2020 0.2085 0.2291 0.2370 0.6104 0.6124 0.6489 0.6606 0.7387 0.7433 0.7865 0.7925 1.1647 1.1668 1.2043 1.2060 1.3223 1.3268 1.3649 1.3713 1.7515 1.7534 1.7609 1.7621 1.8264 1.8342 1.8454 1.8550 3.9494 3.9544 4.1916 4.1998 4.3158 4.3217 4.4411 4.4542 8.2010 8.2129 8.3302 8.3685 8.7899 8.8090 8.8506 8.8866 10.1467 10.1650 10.5739 10.6272 10.8420 10.9232 11.0483 11.1209 11.4228 11.5049 11.5811 11.8261 12.0579 12.1606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.5345 ev ! total energy = -1041.88158213 Ry Harris-Foulkes estimate = -1041.88158213 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -513.13393487 Ry hartree contribution = 327.21384116 Ry xc contribution = -269.36648359 Ry ewald contribution = -586.59500482 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SnF2.save init_run : 9.49s CPU 5.03s WALL ( 1 calls) electrons : 186.75s CPU 120.18s WALL ( 1 calls) Called by init_run: wfcinit : 8.28s CPU 4.35s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 150.98s CPU 101.48s WALL ( 9 calls) sum_band : 32.96s CPU 17.18s WALL ( 9 calls) v_of_rho : 0.21s CPU 0.10s WALL ( 10 calls) v_h : 0.03s CPU 0.01s WALL ( 10 calls) v_xc : 0.18s CPU 0.09s WALL ( 10 calls) newd : 2.55s CPU 1.37s WALL ( 10 calls) mix_rho : 0.13s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.12s WALL ( 342 calls) cegterg : 148.58s CPU 100.22s WALL ( 162 calls) Called by sum_band: sum_band:bec : 3.16s CPU 1.58s WALL ( 162 calls) addusdens : 0.64s CPU 0.41s WALL ( 9 calls) Called by *egterg: h_psi : 111.84s CPU 68.38s WALL ( 586 calls) s_psi : 5.45s CPU 3.62s WALL ( 586 calls) g_psi : 0.07s CPU 0.05s WALL ( 406 calls) cdiaghg : 26.59s CPU 23.10s WALL ( 568 calls) cegterg:over : 3.57s CPU 3.44s WALL ( 406 calls) cegterg:upda : 3.14s CPU 2.10s WALL ( 406 calls) cegterg:last : 0.85s CPU 0.84s WALL ( 162 calls) cdiaghg:chol : 0.96s CPU 0.88s WALL ( 568 calls) cdiaghg:inve : 0.74s CPU 0.68s WALL ( 568 calls) cdiaghg:para : 1.80s CPU 1.50s WALL ( 1136 calls) Called by h_psi: h_psi:vloc : 100.42s CPU 61.02s WALL ( 586 calls) h_psi:vnl : 11.25s CPU 7.27s WALL ( 586 calls) add_vuspsi : 5.93s CPU 3.77s WALL ( 586 calls) General routines calbec : 8.23s CPU 4.99s WALL ( 748 calls) fft : 0.72s CPU 0.37s WALL ( 294 calls) ffts : 0.11s CPU 0.06s WALL ( 76 calls) fftw : 121.64s CPU 71.89s WALL ( 270092 calls) interpolate : 0.27s CPU 0.14s WALL ( 76 calls) Parallel routines fft_scatter : 86.66s CPU 52.91s WALL ( 270462 calls) PWSCF : 3m24.94s CPU 2m16.27s WALL This run was terminated on: 4:50:52 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=