Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:46:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 31 8 5401 1529 218 Max 72 32 9 5408 1549 225 Sum 5179 2237 609 389143 110891 15919 bravais-lattice index = 14 lattice parameter (alat) = 8.6398 a.u. unit-cell volume = 1811.3602 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 8.639827 celldm(2)= 1.595144 celldm(3)= 1.760717 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 1.595144 0.000000 ) a(3) = ( 0.000000 0.000000 1.760717 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.626903 -0.000000 ) b(3) = ( 0.000000 0.000000 0.567950 ) PseudoPot. # 1 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 PseudoPot. # 2 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 PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Sn 14.00 118.71000 Sn( 1.00) Ca 10.00 40.07800 Ca( 1.00) Pd 18.00 106.42000 Pd( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7975722 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8803587 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7975722 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8803587 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7975722 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8803587 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7975722 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8803587 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -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] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1893168), wk = 0.0444444 k( 3) = ( 0.0000000 0.2089675 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2089675 0.1893168), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1893168), wk = 0.0888889 k( 7) = ( 0.2000000 0.2089675 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2089675 0.1893168), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1893168), wk = 0.0888889 k( 11) = ( 0.4000000 0.2089675 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2089675 0.1893168), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 389143 G-vectors FFT dimensions: ( 72, 108, 120) Smooth grid: 110891 G-vectors FFT dimensions: ( 45, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.23 Mb ( 400, 202) NL pseudopotentials 1.25 Mb ( 200, 408) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5404) G-vector shells 0.02 Mb ( 2738) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.93 Mb ( 400, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.52 Mb ( 408, 2, 202) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 167.97467, renormalised to 168.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 71.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 33.5 secs total energy = -1989.50813951 Ry Harris-Foulkes estimate = -1990.94955979 Ry estimated scf accuracy < 1.72054997 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.9 total cpu time spent up to now is 57.6 secs total energy = -1987.13154051 Ry Harris-Foulkes estimate = -1993.04895236 Ry estimated scf accuracy < 23.12011308 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.7 total cpu time spent up to now is 79.0 secs total energy = -1990.61874290 Ry Harris-Foulkes estimate = -1990.68748532 Ry estimated scf accuracy < 0.30518337 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 1.8 total cpu time spent up to now is 90.7 secs total energy = -1990.60694112 Ry Harris-Foulkes estimate = -1990.63538357 Ry estimated scf accuracy < 0.11731428 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-05, avg # of iterations = 5.2 total cpu time spent up to now is 107.6 secs total energy = -1990.61443306 Ry Harris-Foulkes estimate = -1990.61907327 Ry estimated scf accuracy < 0.01407093 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-06, avg # of iterations = 4.8 total cpu time spent up to now is 123.9 secs total energy = -1990.61677879 Ry Harris-Foulkes estimate = -1990.61679765 Ry estimated scf accuracy < 0.00005871 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 6.4 total cpu time spent up to now is 152.5 secs total energy = -1990.61689709 Ry Harris-Foulkes estimate = -1990.61690286 Ry estimated scf accuracy < 0.00001188 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-09, avg # of iterations = 3.3 total cpu time spent up to now is 167.8 secs total energy = -1990.61689899 Ry Harris-Foulkes estimate = -1990.61689922 Ry estimated scf accuracy < 0.00000061 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 4.2 total cpu time spent up to now is 185.3 secs total energy = -1990.61689915 Ry Harris-Foulkes estimate = -1990.61689921 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-11, avg # of iterations = 2.5 total cpu time spent up to now is 199.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13841 PWs) bands (ev): -72.2339 -72.2339 -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -41.0606 -41.0606 -41.0605 -41.0605 -41.0605 -41.0605 -41.0603 -41.0603 -36.6096 -36.6096 -36.6093 -36.6093 -36.6091 -36.6091 -36.6088 -36.6088 -36.5789 -36.5789 -36.5786 -36.5786 -36.5785 -36.5785 -36.5783 -36.5783 -28.6497 -28.6497 -28.6418 -28.6418 -28.6413 -28.6413 -28.6341 -28.6341 -9.9741 -9.9741 -9.9531 -9.9531 -9.9472 -9.9472 -9.9145 -9.9145 -9.6361 -9.6361 -9.6117 -9.6117 -9.6105 -9.6105 -9.6063 -9.6063 -9.5921 -9.5921 -9.5492 -9.5492 -9.5258 -9.5258 -9.5257 -9.5257 -9.4196 -9.4196 -9.4051 -9.4051 -9.4002 -9.4002 -9.3864 -9.3864 -9.3775 -9.3775 -9.3718 -9.3718 -9.3562 -9.3562 -9.3371 -9.3371 -8.3990 -8.3990 -8.3956 -8.3956 -8.3954 -8.3954 -8.3893 -8.3893 -8.3739 -8.3739 -8.3702 -8.3702 -8.3541 -8.3541 -8.3495 -8.3495 -8.3454 -8.3454 -8.3433 -8.3433 -8.3387 -8.3387 -8.3344 -8.3344 3.0177 3.0177 4.0183 4.0183 4.9829 4.9829 5.2217 5.2217 7.7944 7.7944 8.1882 8.1882 8.2570 8.2570 8.3601 8.3601 8.4909 8.4909 8.5512 8.5512 8.5773 8.5773 8.6745 8.6745 8.9335 8.9335 8.9938 8.9938 9.0619 9.0619 9.1789 9.1789 9.2667 9.2667 9.3164 9.3164 9.3745 9.3745 9.4027 9.4027 9.4336 9.4336 9.5587 9.5587 9.5736 9.5736 9.8710 9.8710 9.8965 9.8965 10.0122 10.0122 10.4701 10.4701 11.2192 11.2192 11.5129 11.5129 11.5558 11.5558 12.2291 12.2291 12.6391 12.6391 13.1802 13.1802 13.7191 13.7191 14.0782 14.0782 14.3098 14.3098 14.3437 14.3437 14.5062 14.5062 14.7955 14.7955 15.0865 15.0865 15.1301 15.1301 15.2458 15.2458 15.3329 15.3329 15.3919 15.3919 15.6259 15.6259 15.8013 15.8013 15.8434 15.8434 16.0714 16.0714 16.3231 16.3231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8140 0.8140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1893 ( 13853 PWs) bands (ev): -72.2339 -72.2339 -72.2339 -72.2339 -72.2338 -72.2338 -72.2338 -72.2338 -41.0606 -41.0606 -41.0606 -41.0606 -41.0604 -41.0604 -41.0603 -41.0603 -36.6095 -36.6095 -36.6094 -36.6094 -36.6090 -36.6090 -36.6089 -36.6089 -36.5788 -36.5788 -36.5787 -36.5787 -36.5784 -36.5784 -36.5784 -36.5784 -28.6485 -28.6485 -28.6455 -28.6455 -28.6378 -28.6378 -28.6351 -28.6351 -9.9719 -9.9719 -9.9643 -9.9643 -9.9332 -9.9332 -9.9198 -9.9198 -9.6411 -9.6411 -9.6346 -9.6346 -9.6083 -9.6083 -9.6021 -9.6021 -9.5670 -9.5670 -9.5491 -9.5491 -9.5248 -9.5248 -9.5222 -9.5222 -9.4173 -9.4173 -9.4065 -9.4065 -9.4051 -9.4051 -9.3973 -9.3973 -9.3684 -9.3684 -9.3628 -9.3628 -9.3579 -9.3579 -9.3463 -9.3463 -8.3991 -8.3991 -8.3973 -8.3973 -8.3932 -8.3932 -8.3907 -8.3907 -8.3730 -8.3730 -8.3713 -8.3713 -8.3520 -8.3520 -8.3496 -8.3496 -8.3452 -8.3452 -8.3439 -8.3439 -8.3382 -8.3382 -8.3359 -8.3359 3.2206 3.2206 3.7052 3.7052 5.0647 5.0647 5.1999 5.1999 7.9047 7.9047 8.1153 8.1153 8.3176 8.3176 8.4128 8.4128 8.4577 8.4577 8.5146 8.5146 8.5459 8.5459 8.7051 8.7051 8.7733 8.7733 8.9485 8.9485 9.0026 9.0026 9.1100 9.1100 9.2764 9.2764 9.3306 9.3306 9.3442 9.3442 9.3861 9.3861 9.4046 9.4046 9.4932 9.4932 9.6990 9.6990 9.8483 9.8483 9.8975 9.8975 10.3264 10.3264 10.6342 10.6342 11.3843 11.3843 11.8434 11.8434 11.9572 11.9572 12.4156 12.4156 12.5684 12.5684 12.7448 12.7448 13.1291 13.1291 13.6708 13.6708 13.8611 13.8611 13.9308 13.9308 14.2258 14.2258 14.6233 14.6233 14.8421 14.8421 15.0747 15.0747 15.0837 15.0837 15.3412 15.3412 15.7221 15.7221 15.8187 15.8187 16.0530 16.0530 16.2296 16.2296 16.3462 16.3462 16.4951 16.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2090-0.0000 ( 13896 PWs) bands (ev): -72.2339 -72.2339 -72.2339 -72.2339 -72.2338 -72.2338 -72.2338 -72.2338 -41.0606 -41.0606 -41.0605 -41.0605 -41.0604 -41.0604 -41.0603 -41.0603 -36.6095 -36.6095 -36.6094 -36.6094 -36.6090 -36.6090 -36.6089 -36.6089 -36.5788 -36.5788 -36.5786 -36.5786 -36.5785 -36.5785 -36.5784 -36.5784 -28.6477 -28.6477 -28.6438 -28.6438 -28.6395 -28.6395 -28.6359 -28.6359 -9.9681 -9.9681 -9.9579 -9.9579 -9.9381 -9.9381 -9.9220 -9.9220 -9.6282 -9.6282 -9.6176 -9.6176 -9.5981 -9.5981 -9.5923 -9.5923 -9.5817 -9.5817 -9.5629 -9.5629 -9.5424 -9.5424 -9.5392 -9.5392 -9.4199 -9.4199 -9.4095 -9.4095 -9.3918 -9.3918 -9.3852 -9.3852 -9.3793 -9.3793 -9.3716 -9.3716 -9.3537 -9.3537 -9.3425 -9.3425 -8.3989 -8.3989 -8.3972 -8.3972 -8.3933 -8.3933 -8.3902 -8.3902 -8.3744 -8.3744 -8.3727 -8.3727 -8.3516 -8.3516 -8.3491 -8.3491 -8.3457 -8.3457 -8.3452 -8.3452 -8.3368 -8.3368 -8.3351 -8.3351 3.2526 3.2526 3.7640 3.7640 5.0177 5.0177 5.1684 5.1684 7.7310 7.7310 8.0595 8.0595 8.2758 8.2758 8.4059 8.4059 8.4424 8.4424 8.4824 8.4824 8.5155 8.5155 8.5444 8.5444 8.8429 8.8429 8.9109 8.9109 9.0387 9.0387 9.1362 9.1362 9.2820 9.2820 9.3534 9.3534 9.3597 9.3597 9.4334 9.4334 9.4606 9.4606 9.5410 9.5410 9.5886 9.5886 9.6986 9.6986 9.9079 9.9079 10.0300 10.0300 11.1233 11.1233 11.5481 11.5481 11.7825 11.7825 11.9263 11.9263 12.6827 12.6827 13.2438 13.2438 13.4139 13.4139 13.6017 13.6017 13.8520 13.8520 13.8867 13.8867 14.1708 14.1708 14.2215 14.2215 14.3569 14.3569 14.4113 14.4113 14.6407 14.6407 14.8718 14.8718 15.0785 15.0785 15.2170 15.2170 15.9940 15.9940 16.0044 16.0044 16.2936 16.2936 16.4182 16.4183 16.5562 16.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2090 0.1893 ( 13878 PWs) bands (ev): -72.2339 -72.2339 -72.2339 -72.2339 -72.2338 -72.2338 -72.2338 -72.2338 -41.0606 -41.0606 -41.0606 -41.0606 -41.0604 -41.0604 -41.0603 -41.0603 -36.6095 -36.6095 -36.6094 -36.6094 -36.6090 -36.6090 -36.6089 -36.6089 -36.5787 -36.5787 -36.5787 -36.5787 -36.5785 -36.5785 -36.5785 -36.5785 -28.6470 -28.6470 -28.6451 -28.6451 -28.6383 -28.6383 -28.6366 -28.6366 -9.9667 -9.9667 -9.9621 -9.9621 -9.9326 -9.9326 -9.9250 -9.9250 -9.6371 -9.6371 -9.6334 -9.6334 -9.5918 -9.5918 -9.5868 -9.5868 -9.5661 -9.5661 -9.5596 -9.5596 -9.5415 -9.5415 -9.5390 -9.5390 -9.4171 -9.4171 -9.4127 -9.4127 -9.3942 -9.3942 -9.3902 -9.3902 -9.3761 -9.3761 -9.3687 -9.3687 -9.3537 -9.3537 -9.3472 -9.3472 -8.3986 -8.3986 -8.3976 -8.3976 -8.3927 -8.3927 -8.3911 -8.3911 -8.3740 -8.3740 -8.3730 -8.3730 -8.3508 -8.3508 -8.3494 -8.3494 -8.3457 -8.3457 -8.3451 -8.3451 -8.3365 -8.3365 -8.3355 -8.3355 3.4055 3.4055 3.6803 3.6803 4.9300 4.9300 5.0544 5.0544 7.8607 7.8607 8.0049 8.0049 8.2800 8.2800 8.3067 8.3067 8.4136 8.4136 8.5433 8.5433 8.6189 8.6189 8.6433 8.6433 8.7714 8.7714 8.8060 8.8060 8.9454 8.9454 9.0251 9.0251 9.3148 9.3148 9.3262 9.3262 9.3912 9.3912 9.4172 9.4172 9.4641 9.4641 9.5078 9.5078 9.6173 9.6173 9.7206 9.7206 10.2603 10.2603 10.7716 10.7716 11.1654 11.1654 11.3666 11.3666 11.8636 11.8636 12.0427 12.0427 12.2390 12.2390 12.2989 12.2989 13.2621 13.2621 13.5134 13.5134 13.7645 13.7645 13.8444 13.8444 13.9438 13.9438 13.9784 13.9784 14.4052 14.4052 14.4426 14.4426 14.9411 14.9411 14.9669 14.9669 15.4934 15.4934 15.7521 15.7521 15.8383 15.8383 15.9290 15.9290 16.2778 16.2778 16.3139 16.3139 16.4442 16.4442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6789 0.6789 0.0252 0.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13875 PWs) bands (ev): -72.2339 -72.2339 -72.2339 -72.2339 -72.2339 -72.2339 -72.2338 -72.2338 -41.0606 -41.0606 -41.0605 -41.0605 -41.0605 -41.0605 -41.0603 -41.0603 -36.6096 -36.6096 -36.6093 -36.6093 -36.6092 -36.6092 -36.6089 -36.6089 -36.5789 -36.5789 -36.5787 -36.5787 -36.5785 -36.5785 -36.5784 -36.5784 -28.6486 -28.6486 -28.6419 -28.6419 -28.6409 -28.6409 -28.6347 -28.6347 -9.9729 -9.9729 -9.9513 -9.9513 -9.9512 -9.9512 -9.9205 -9.9205 -9.6416 -9.6416 -9.6268 -9.6268 -9.6058 -9.6058 -9.5969 -9.5969 -9.5882 -9.5882 -9.5599 -9.5599 -9.5296 -9.5296 -9.5219 -9.5219 -9.4181 -9.4181 -9.4072 -9.4072 -9.4017 -9.4017 -9.3821 -9.3821 -9.3794 -9.3794 -9.3713 -9.3713 -9.3530 -9.3530 -9.3412 -9.3412 -8.3975 -8.3975 -8.3967 -8.3967 -8.3935 -8.3935 -8.3858 -8.3858 -8.3755 -8.3755 -8.3703 -8.3703 -8.3559 -8.3559 -8.3547 -8.3547 -8.3434 -8.3434 -8.3406 -8.3406 -8.3391 -8.3391 -8.3350 -8.3350 3.2852 3.2852 4.1969 4.1969 5.0229 5.0229 5.1717 5.1717 8.0746 8.0746 8.1452 8.1452 8.2610 8.2610 8.3988 8.3988 8.4550 8.4550 8.6003 8.6003 8.6564 8.6564 8.7067 8.7067 8.8827 8.8827 9.0305 9.0305 9.0863 9.0863 9.1407 9.1407 9.2397 9.2397 9.3168 9.3168 9.4008 9.4008 9.4340 9.4340 9.4517 9.4517 9.5526 9.5526 9.6459 9.6459 9.8634 9.8634 9.9229 9.9229 10.1671 10.1671 10.3981 10.3981 10.5552 10.5552 11.0849 11.0849 11.3600 11.3600 11.7605 11.7605 12.0832 12.0832 12.3924 12.3924 13.2229 13.2229 13.5821 13.5821 13.8722 13.8722 14.3493 14.3493 14.4099 14.4099 14.9195 14.9195 14.9876 14.9876 15.0907 15.0907 15.1437 15.1437 15.4833 15.4833 15.7028 15.7028 15.8399 15.8399 16.0182 16.0182 16.2426 16.2426 16.3845 16.3845 16.5905 16.5905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1893 ( 13866 PWs) bands (ev): -72.2339 -72.2339 -72.2339 -72.2339 -72.2338 -72.2338 -72.2338 -72.2338 -41.0606 -41.0606 -41.0606 -41.0606 -41.0604 -41.0604 -41.0603 -41.0603 -36.6095 -36.6095 -36.6094 -36.6094 -36.6091 -36.6091 -36.6089 -36.6089 -36.5789 -36.5789 -36.5787 -36.5787 -36.5785 -36.5785 -36.5784 -36.5784 -28.6476 -28.6476 -28.6449 -28.6449 -28.6380 -28.6380 -28.6356 -28.6356 -9.9708 -9.9708 -9.9636 -9.9636 -9.9367 -9.9367 -9.9251 -9.9251 -9.6460 -9.6460 -9.6313 -9.6313 -9.6067 -9.6067 -9.6015 -9.6015 -9.5715 -9.5715 -9.5593 -9.5593 -9.5318 -9.5318 -9.5208 -9.5208 -9.4185 -9.4185 -9.4036 -9.4036 -9.4019 -9.4019 -9.3870 -9.3870 -9.3738 -9.3738 -9.3693 -9.3693 -9.3541 -9.3541 -9.3470 -9.3470 -8.3989 -8.3989 -8.3958 -8.3958 -8.3916 -8.3916 -8.3877 -8.3877 -8.3741 -8.3741 -8.3714 -8.3714 -8.3555 -8.3555 -8.3546 -8.3546 -8.3435 -8.3435 -8.3417 -8.3417 -8.3377 -8.3377 -8.3356 -8.3356 3.4726 3.4726 3.9151 3.9151 5.0810 5.0810 5.1684 5.1684 8.1166 8.1166 8.1667 8.1667 8.2891 8.2891 8.3511 8.3511 8.4719 8.4719 8.5664 8.5664 8.6604 8.6604 8.7103 8.7103 8.7756 8.7756 8.9296 8.9296 9.0678 9.0678 9.1499 9.1499 9.1902 9.1902 9.3167 9.3167 9.3734 9.3734 9.4072 9.4072 9.4521 9.4521 9.5097 9.5097 9.6951 9.6951 9.8313 9.8313 10.0007 10.0007 10.3967 10.3967 10.5248 10.5248 11.0210 11.0210 11.1075 11.1075 11.1769 11.1769 11.9439 11.9439 12.1819 12.1819 12.2938 12.2938 12.9022 12.9022 13.3195 13.3195 13.5086 13.5086 14.1896 14.1896 14.5347 14.5347 14.7001 14.7001 15.0694 15.0694 15.1080 15.1080 15.2216 15.2216 15.3334 15.3334 15.7057 15.7057 16.0955 16.0955 16.2684 16.2684 16.3650 16.3650 16.4579 16.4579 16.5403 16.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9929 0.0362 0.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2090-0.0000 ( 13870 PWs) bands (ev): -72.2339 -72.2339 -72.2339 -72.2339 -72.2338 -72.2338 -72.2338 -72.2338 -41.0606 -41.0606 -41.0605 -41.0605 -41.0605 -41.0605 -41.0604 -41.0604 -36.6095 -36.6095 -36.6094 -36.6094 -36.6091 -36.6091 -36.6090 -36.6090 -36.5788 -36.5788 -36.5786 -36.5786 -36.5786 -36.5786 -36.5785 -36.5785 -28.6467 -28.6467 -28.6428 -28.6428 -28.6401 -28.6401 -28.6365 -28.6365 -9.9668 -9.9668 -9.9562 -9.9562 -9.9425 -9.9425 -9.9274 -9.9274 -9.6322 -9.6322 -9.6193 -9.6193 -9.6068 -9.6068 -9.5915 -9.5915 -9.5786 -9.5786 -9.5621 -9.5621 -9.5464 -9.5464 -9.5400 -9.5400 -9.4155 -9.4155 -9.4067 -9.4067 -9.3985 -9.3985 -9.3873 -9.3873 -9.3753 -9.3753 -9.3720 -9.3720 -9.3531 -9.3531 -9.3427 -9.3427 -8.3970 -8.3970 -8.3967 -8.3967 -8.3915 -8.3915 -8.3874 -8.3874 -8.3749 -8.3749 -8.3722 -8.3722 -8.3550 -8.3550 -8.3544 -8.3544 -8.3458 -8.3458 -8.3405 -8.3405 -8.3381 -8.3381 -8.3345 -8.3345 3.5007 3.5007 3.9645 3.9645 5.0604 5.0604 5.1531 5.1531 7.9491 7.9491 8.0429 8.0429 8.2276 8.2276 8.3359 8.3359 8.4166 8.4166 8.5078 8.5078 8.6095 8.6095 8.6456 8.6456 8.8620 8.8620 8.9087 8.9087 9.0651 9.0651 9.1610 9.1610 9.2120 9.2120 9.3518 9.3518 9.4031 9.4031 9.4391 9.4391 9.5217 9.5217 9.5685 9.5685 9.6365 9.6365 9.7687 9.7687 9.8782 9.8782 9.9879 9.9879 10.6683 10.6683 11.1196 11.1196 11.3217 11.3217 11.8712 11.8712 12.0130 12.0130 12.5399 12.5399 12.6996 12.6996 12.8708 12.8708 13.3704 13.3704 13.9476 13.9476 14.0889 14.0889 14.1886 14.1886 14.4492 14.4492 14.5833 14.5833 14.9598 14.9598 15.2577 15.2577 15.6923 15.6923 15.8081 15.8081 15.8565 15.8565 15.9315 15.9315 16.1681 16.1681 16.4608 16.4608 16.5420 16.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2090 0.1893 ( 13868 PWs) bands (ev): -72.2339 -72.2339 -72.2339 -72.2339 -72.2338 -72.2338 -72.2338 -72.2338 -41.0606 -41.0606 -41.0606 -41.0606 -41.0604 -41.0604 -41.0604 -41.0604 -36.6095 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9.5032 9.5032 9.5539 9.5539 9.6416 9.6416 9.7532 9.7532 10.1208 10.1208 10.4929 10.4929 10.8941 10.8941 10.9825 10.9825 11.5400 11.5400 11.6027 11.6027 11.8225 11.8225 12.1442 12.1442 12.4074 12.4074 13.0036 13.0036 13.4465 13.4465 13.9633 13.9633 14.0459 14.0459 14.1304 14.1304 14.3692 14.3692 14.6322 14.6322 15.0478 15.0478 15.2366 15.2366 15.6268 15.6268 15.9038 15.9038 16.0160 16.0160 16.0722 16.0722 16.1029 16.1029 16.2838 16.2838 16.6423 16.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13857 PWs) bands (ev): -72.2339 -72.2339 -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -41.0606 -41.0606 -41.0606 -41.0606 -41.0605 -41.0605 -41.0604 -41.0604 -36.6095 -36.6095 -36.6093 -36.6093 -36.6092 -36.6092 -36.6091 -36.6091 -36.5789 -36.5789 -36.5788 -36.5788 -36.5785 -36.5785 -36.5785 -36.5785 -28.6461 -28.6461 -28.6435 -28.6435 -28.6388 -28.6388 -28.6364 -28.6364 -9.9687 -9.9687 -9.9604 -9.9604 -9.9450 -9.9450 -9.9336 -9.9336 -9.6470 -9.6470 -9.6411 -9.6411 -9.6012 -9.6012 -9.5979 -9.5979 -9.5780 -9.5780 -9.5731 -9.5731 -9.5281 -9.5281 -9.5224 -9.5224 -9.4122 -9.4122 -9.4115 -9.4115 -9.4008 -9.4008 -9.3948 -9.3948 -9.3780 -9.3780 -9.3719 -9.3719 -9.3453 -9.3453 -9.3410 -9.3410 -8.3946 -8.3946 -8.3935 -8.3935 -8.3909 -8.3909 -8.3866 -8.3866 -8.3738 -8.3738 -8.3679 -8.3679 -8.3644 -8.3644 -8.3620 -8.3620 -8.3406 -8.3406 -8.3398 -8.3398 -8.3366 -8.3366 -8.3344 -8.3344 3.9933 3.9933 4.6272 4.6272 4.7892 4.7892 4.9799 4.9799 7.8975 7.8975 7.9622 7.9622 8.4059 8.4059 8.5237 8.5237 8.5793 8.5793 8.7442 8.7442 8.9076 8.9076 8.9360 8.9360 8.9942 8.9942 9.0576 9.0576 9.1173 9.1173 9.1557 9.1557 9.2612 9.2612 9.3384 9.3384 9.4413 9.4413 9.4630 9.4630 9.4806 9.4806 9.5430 9.5430 9.6802 9.6802 9.7607 9.7607 9.8802 9.8802 10.1318 10.1318 10.2241 10.2241 10.3610 10.3610 10.7535 10.7535 10.9033 10.9033 11.2049 11.2049 11.5282 11.5282 11.6494 11.6494 12.2625 12.2625 12.4454 12.4454 12.9897 12.9897 14.1106 14.1106 14.3877 14.3877 14.5989 14.5989 15.0118 15.0118 15.4644 15.4644 15.6659 15.6659 15.7794 15.7794 15.8664 15.8664 15.9824 15.9824 16.1845 16.1845 16.3998 16.3998 16.4299 16.4299 16.6410 16.6411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2735 0.2735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1893 ( 13854 PWs) bands (ev): -72.2339 -72.2339 -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -41.0606 -41.0606 -41.0606 -41.0606 -41.0605 -41.0605 -41.0604 -41.0604 -36.6095 -36.6095 -36.6094 -36.6094 -36.6092 -36.6092 -36.6091 -36.6091 -36.5789 -36.5789 -36.5788 -36.5788 -36.5785 -36.5785 -36.5785 -36.5785 -28.6456 -28.6456 -28.6444 -28.6444 -28.6380 -28.6380 -28.6369 -28.6369 -9.9670 -9.9670 -9.9631 -9.9631 -9.9415 -9.9415 -9.9360 -9.9360 -9.6487 -9.6487 -9.6343 -9.6343 -9.6031 -9.6031 -9.5951 -9.5951 -9.5863 -9.5863 -9.5709 -9.5709 -9.5330 -9.5330 -9.5246 -9.5246 -9.4139 -9.4139 -9.4045 -9.4045 -9.3994 -9.3994 -9.3971 -9.3971 -9.3716 -9.3716 -9.3658 -9.3658 -9.3499 -9.3499 -9.3464 -9.3464 -8.3948 -8.3948 -8.3931 -8.3931 -8.3897 -8.3897 -8.3874 -8.3874 -8.3728 -8.3728 -8.3698 -8.3698 -8.3636 -8.3636 -8.3622 -8.3622 -8.3404 -8.3404 -8.3389 -8.3389 -8.3368 -8.3368 -8.3351 -8.3351 4.1260 4.1260 4.4234 4.4234 4.8811 4.8811 4.9568 4.9568 7.8202 7.8202 7.8497 7.8497 8.4400 8.4400 8.4874 8.4874 8.6390 8.6390 8.7836 8.7836 8.8863 8.8863 8.9367 8.9367 8.9985 8.9985 9.0554 9.0554 9.0952 9.0952 9.1780 9.1780 9.2061 9.2061 9.3517 9.3517 9.3853 9.3853 9.4595 9.4595 9.5217 9.5217 9.5638 9.5638 9.6325 9.6325 9.8382 9.8382 9.9561 9.9561 10.0169 10.0169 10.2494 10.2494 10.4489 10.4489 10.7203 10.7203 11.1022 11.1022 11.1945 11.1945 11.2195 11.2195 12.1204 12.1204 12.5469 12.5469 12.6293 12.6293 12.8008 12.8008 13.8872 13.8872 14.0458 14.0458 14.7912 14.7912 14.9890 14.9890 15.1441 15.1441 15.5669 15.5669 15.8163 15.8163 15.8483 15.8483 16.2686 16.2686 16.2826 16.2826 16.4891 16.4891 16.5542 16.5542 16.8114 16.8114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2090-0.0000 ( 13844 PWs) bands (ev): -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -41.0606 -41.0606 -41.0605 -41.0605 -41.0605 -41.0605 -41.0604 -41.0604 -36.6094 -36.6094 -36.6093 -36.6093 -36.6093 -36.6093 -36.6091 -36.6091 -36.5788 -36.5788 -36.5787 -36.5787 -36.5786 -36.5786 -36.5786 -36.5786 -28.6443 -28.6443 -28.6418 -28.6418 -28.6406 -28.6406 -28.6382 -28.6382 -9.9620 -9.9620 -9.9531 -9.9531 -9.9500 -9.9500 -9.9395 -9.9395 -9.6344 -9.6344 -9.6266 -9.6266 -9.6120 -9.6120 -9.6022 -9.6022 -9.5702 -9.5702 -9.5653 -9.5653 -9.5459 -9.5459 -9.5419 -9.5419 -9.4096 -9.4096 -9.4068 -9.4068 -9.4003 -9.4003 -9.3955 -9.3955 -9.3711 -9.3711 -9.3666 -9.3666 -9.3530 -9.3530 -9.3457 -9.3457 -8.3934 -8.3934 -8.3925 -8.3925 -8.3896 -8.3896 -8.3870 -8.3870 -8.3729 -8.3729 -8.3690 -8.3690 -8.3645 -8.3645 -8.3616 -8.3616 -8.3423 -8.3423 -8.3390 -8.3390 -8.3375 -8.3375 -8.3356 -8.3356 4.1518 4.1518 4.4726 4.4726 4.8589 4.8589 4.9556 4.9556 7.8619 7.8619 8.0388 8.0388 8.0620 8.0620 8.2929 8.2929 8.6726 8.6726 8.7297 8.7297 8.7588 8.7588 8.8117 8.8117 8.9534 8.9534 9.0378 9.0378 9.0542 9.0542 9.1560 9.1560 9.2032 9.2032 9.3836 9.3836 9.4609 9.4609 9.4788 9.4788 9.5307 9.5307 9.6241 9.6241 9.6872 9.6872 9.8060 9.8060 9.9204 9.9204 10.0805 10.0805 10.2861 10.2861 10.4920 10.4920 10.8772 10.8772 10.9866 10.9866 11.1821 11.1821 11.7700 11.7700 11.9616 11.9616 12.6618 12.6618 12.6815 12.6815 13.2953 13.2953 14.0347 14.0347 14.1843 14.1843 14.1967 14.1967 14.5712 14.5712 15.6112 15.6112 15.7795 15.7795 15.9600 15.9600 16.1474 16.1474 16.1891 16.1891 16.3634 16.3634 16.4280 16.4280 16.4609 16.4609 16.5724 16.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2090 0.1893 ( 13846 PWs) bands (ev): -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -72.2338 -41.0606 -41.0606 -41.0605 -41.0605 -41.0605 -41.0605 -41.0604 -41.0604 -36.6094 -36.6094 -36.6094 -36.6094 -36.6092 -36.6092 -36.6091 -36.6091 -36.5788 -36.5788 -36.5788 -36.5788 -36.5786 -36.5786 -36.5785 -36.5785 -28.6439 -28.6439 -28.6428 -28.6428 -28.6396 -28.6396 -28.6386 -28.6386 -9.9609 -9.9609 -9.9574 -9.9574 -9.9453 -9.9453 -9.9411 -9.9411 -9.6352 -9.6352 -9.6232 -9.6232 -9.6088 -9.6088 -9.5993 -9.5993 -9.5796 -9.5796 -9.5651 -9.5651 -9.5492 -9.5492 -9.5447 -9.5447 -9.4100 -9.4100 -9.4032 -9.4032 -9.3960 -9.3960 -9.3930 -9.3930 -9.3704 -9.3704 -9.3649 -9.3649 -9.3558 -9.3558 -9.3493 -9.3493 -8.3936 -8.3936 -8.3924 -8.3924 -8.3888 -8.3888 -8.3875 -8.3875 -8.3720 -8.3720 -8.3703 -8.3703 -8.3634 -8.3634 -8.3620 -8.3620 -8.3415 -8.3415 -8.3393 -8.3393 -8.3376 -8.3376 -8.3360 -8.3360 4.2435 4.2435 4.4092 4.4092 4.8750 4.8750 4.9243 4.9243 7.7974 7.7974 7.8728 7.8728 8.1141 8.1141 8.2288 8.2288 8.6991 8.6991 8.7595 8.7595 8.7935 8.7935 8.8264 8.8264 8.9632 8.9632 9.0219 9.0219 9.0872 9.0872 9.1387 9.1387 9.2389 9.2389 9.3913 9.3913 9.4266 9.4266 9.5029 9.5029 9.5479 9.5479 9.6088 9.6088 9.6967 9.6967 9.7626 9.7626 9.8432 9.8432 9.9303 9.9303 10.1754 10.1754 10.4519 10.4519 10.9052 10.9052 11.4156 11.4156 11.5472 11.5472 11.7678 11.7678 12.2045 12.2045 12.5776 12.5776 13.0177 13.0177 13.2494 13.2494 13.9491 13.9491 13.9911 13.9911 14.2334 14.2334 14.3594 14.3594 15.5977 15.5977 15.7254 15.7254 15.8306 15.8306 15.8779 15.8779 16.0859 16.0859 16.2046 16.2046 16.2850 16.2850 16.3803 16.3803 16.5454 16.5454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9638 0.9638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.2492 ev ! total energy = -1990.61689917 Ry Harris-Foulkes estimate = -1990.61689918 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -872.03364037 Ry hartree contribution = 521.67142717 Ry xc contribution = -364.89194911 Ry ewald contribution = -1275.36243868 Ry smearing contrib. (-TS) = -0.00029818 Ry convergence has been achieved in 10 iterations Writing output data file CaSnPd.save init_run : 4.84s CPU 5.11s WALL ( 1 calls) electrons : 182.88s CPU 188.45s WALL ( 1 calls) Called by init_run: wfcinit : 4.06s CPU 4.15s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 161.18s CPU 163.51s WALL ( 10 calls) sum_band : 18.80s CPU 20.49s WALL ( 10 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.14s WALL ( 11 calls) newd : 2.77s CPU 4.41s WALL ( 11 calls) mix_rho : 0.10s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 252 calls) cegterg : 157.77s CPU 159.95s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.92s WALL ( 120 calls) addusdens : 1.68s CPU 3.20s WALL ( 10 calls) Called by *egterg: h_psi : 84.11s CPU 85.34s WALL ( 700 calls) s_psi : 9.96s CPU 9.82s WALL ( 700 calls) g_psi : 0.11s CPU 0.11s WALL ( 568 calls) cdiaghg : 50.30s CPU 50.67s WALL ( 688 calls) cegterg:over : 7.24s CPU 7.20s WALL ( 568 calls) cegterg:upda : 5.15s CPU 5.08s WALL ( 568 calls) cegterg:last : 1.80s CPU 1.78s WALL ( 120 calls) cdiaghg:chol : 2.64s CPU 2.78s WALL ( 688 calls) cdiaghg:inve : 2.24s CPU 2.27s WALL ( 688 calls) cdiaghg:para : 4.30s CPU 4.36s WALL ( 1376 calls) Called by h_psi: h_psi:vloc : 68.88s CPU 70.03s WALL ( 700 calls) h_psi:vnl : 15.06s CPU 15.12s WALL ( 700 calls) add_vuspsi : 7.91s CPU 8.02s WALL ( 700 calls) General routines calbec : 9.52s CPU 9.47s WALL ( 820 calls) fft : 0.36s CPU 0.38s WALL ( 325 calls) ffts : 0.04s CPU 0.04s WALL ( 84 calls) fftw : 76.45s CPU 77.63s WALL ( 329028 calls) interpolate : 0.14s CPU 0.14s WALL ( 84 calls) Parallel routines fft_scatter : 41.50s CPU 42.89s WALL ( 329437 calls) PWSCF : 3m16.55s CPU 3m27.00s WALL This run was terminated on: 5:50:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=