Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:11:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 24 6 2414 1196 176 Max 39 25 7 2423 1229 187 Sum 2787 1751 495 174163 87321 13153 bravais-lattice index = 14 lattice parameter (alat) = 8.7872 a.u. unit-cell volume = 1828.3261 (a.u.)^3 number of atoms/cell = 16 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)= 8.787226 celldm(2)= 1.431183 celldm(3)= 1.882796 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 1.431183 0.000000 ) a(3) = ( 0.000000 0.000000 1.882796 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.698723 -0.000000 ) b(3) = ( 0.000000 0.000000 0.531125 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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) I 7.00 126.90450 I( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7155914 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9413978 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7155914 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( -0.5000000 ) 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 ) ( -0.9413978 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7155914 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9413978 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7155914 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( -0.5000000 ) 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 ) ( -0.9413978 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1770417), wk = 0.0277778 k( 3) = ( 0.0000000 0.1746807 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1746807 0.1770417), wk = 0.0555556 k( 5) = ( 0.0000000 -0.3493614 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3493614 0.1770417), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1770417), wk = 0.0555556 k( 9) = ( 0.1666667 0.1746807 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1746807 0.1770417), wk = 0.1111111 k( 11) = ( 0.1666667 -0.3493614 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3493614 0.1770417), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1770417), wk = 0.0555556 k( 15) = ( 0.3333333 0.1746807 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1746807 0.1770417), wk = 0.1111111 k( 17) = ( 0.3333333 -0.3493614 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3493614 0.1770417), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1770417), wk = 0.0277778 k( 21) = ( -0.5000000 0.1746807 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1746807 0.1770417), wk = 0.0555556 k( 23) = ( -0.5000000 -0.3493614 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3493614 0.1770417), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 174163 G-vectors FFT dimensions: ( 50, 72, 96) Smooth grid: 87321 G-vectors FFT dimensions: ( 40, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 338, 134) NL pseudopotentials 0.78 Mb ( 169, 304) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2423) G-vector shells 0.01 Mb ( 1216) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.76 Mb ( 338, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.24 Mb ( 304, 2, 134) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.99969, renormalised to 112.00000 Starting wfc are 128 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 6.4 secs per-process dynamical memory: 49.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 23.8 secs total energy = -716.34305230 Ry Harris-Foulkes estimate = -718.52764699 Ry estimated scf accuracy < 2.84274522 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 2.1 total cpu time spent up to now is 40.4 secs total energy = -716.82047634 Ry Harris-Foulkes estimate = -718.67258094 Ry estimated scf accuracy < 3.93991739 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 2.0 total cpu time spent up to now is 56.2 secs total energy = -717.65398923 Ry Harris-Foulkes estimate = -717.66636130 Ry estimated scf accuracy < 0.03202472 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 5.7 total cpu time spent up to now is 77.6 secs total energy = -717.66146135 Ry Harris-Foulkes estimate = -717.66393596 Ry estimated scf accuracy < 0.00447112 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-06, avg # of iterations = 4.0 total cpu time spent up to now is 95.9 secs total energy = -717.66261749 Ry Harris-Foulkes estimate = -717.66352356 Ry estimated scf accuracy < 0.00213948 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 2.0 total cpu time spent up to now is 109.5 secs total energy = -717.66304417 Ry Harris-Foulkes estimate = -717.66304834 Ry estimated scf accuracy < 0.00002305 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 123.9 secs total energy = -717.66304979 Ry Harris-Foulkes estimate = -717.66304925 Ry estimated scf accuracy < 0.00000077 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-10, avg # of iterations = 2.5 total cpu time spent up to now is 138.5 secs total energy = -717.66304991 Ry Harris-Foulkes estimate = -717.66304991 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 2.6 total cpu time spent up to now is 155.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10899 PWs) bands (ev): -21.1821 -21.1821 -21.0987 -21.0987 -21.0073 -21.0073 -20.9685 -20.9685 -19.9378 -19.9378 -19.8857 -19.8857 -19.7773 -19.7773 -19.7591 -19.7591 -19.6465 -19.6465 -19.5943 -19.5943 -19.5757 -19.5757 -19.5606 -19.5606 -10.0650 -10.0650 -10.0471 -10.0471 -9.4485 -9.4485 -9.2680 -9.2680 -3.9322 -3.9322 -3.8273 -3.8273 -3.8196 -3.8196 -3.7569 -3.7569 -3.5218 -3.5218 -3.3643 -3.3643 -3.2257 -3.2257 -3.2185 -3.2185 -2.3788 -2.3788 -2.1818 -2.1818 -2.0873 -2.0873 -1.8246 -1.8246 -1.8052 -1.8052 -1.6869 -1.6869 -1.4252 -1.4252 -1.2695 -1.2695 -1.1209 -1.1209 -1.1066 -1.1066 -1.0692 -1.0692 -1.0566 -1.0566 -0.9610 -0.9610 -0.7561 -0.7561 -0.6670 -0.6670 -0.5697 -0.5697 -0.4716 -0.4716 -0.4587 -0.4587 -0.4388 -0.4388 -0.3416 -0.3416 -0.1297 -0.1297 -0.0502 -0.0502 0.1682 0.1682 0.1949 0.1949 0.2332 0.2332 0.2708 0.2708 0.2891 0.2891 0.3192 0.3192 2.2712 2.2712 2.3267 2.3267 2.3474 2.3474 2.8655 2.8655 5.7212 5.7212 6.0134 6.0134 6.1095 6.1095 6.2117 6.2117 6.4496 6.4496 6.7188 6.7188 7.7376 7.7376 7.9122 7.9122 10.4497 10.4497 12.1827 12.1827 12.2130 12.2131 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 0.1770 ( 10887 PWs) bands (ev): -21.1653 -21.1653 -21.1254 -21.1254 -20.9919 -20.9919 -20.9743 -20.9743 -19.9263 -19.9263 -19.9006 -19.9006 -19.7725 -19.7725 -19.7634 -19.7634 -19.6316 -19.6316 -19.6057 -19.6057 -19.5721 -19.5721 -19.5645 -19.5645 -10.0619 -10.0619 -10.0528 -10.0528 -9.4028 -9.4028 -9.3127 -9.3127 -3.8976 -3.8976 -3.8413 -3.8413 -3.8074 -3.8074 -3.7742 -3.7742 -3.4786 -3.4786 -3.3887 -3.3887 -3.2434 -3.2434 -3.2321 -3.2321 -2.3914 -2.3914 -2.2469 -2.2469 -2.0177 -2.0177 -1.8161 -1.8161 -1.8053 -1.8053 -1.7856 -1.7856 -1.3121 -1.3121 -1.2622 -1.2622 -1.2004 -1.2004 -1.1756 -1.1756 -0.9924 -0.9924 -0.9098 -0.9098 -0.8416 -0.8416 -0.7673 -0.7673 -0.7549 -0.7549 -0.7045 -0.7045 -0.4937 -0.4937 -0.4740 -0.4740 -0.3855 -0.3855 -0.3449 -0.3449 -0.1258 -0.1258 -0.0875 -0.0875 0.1938 0.1938 0.2229 0.2229 0.2326 0.2326 0.2777 0.2777 0.2838 0.2838 0.3083 0.3083 2.1881 2.1881 2.2201 2.2201 2.6029 2.6029 2.8044 2.8044 5.7905 5.7905 5.9560 5.9560 6.1019 6.1019 6.1837 6.1837 6.4969 6.4969 6.6343 6.6343 7.7875 7.7875 7.8734 7.8734 10.8415 10.8415 11.7749 11.7749 12.3339 12.3339 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 0.1747-0.0000 ( 10900 PWs) bands (ev): -21.1496 -21.1496 -21.0802 -21.0802 -21.0148 -21.0148 -20.9973 -20.9973 -19.9353 -19.9353 -19.9010 -19.9010 -19.8380 -19.8380 -19.8159 -19.8159 -19.5993 -19.5993 -19.5624 -19.5624 -19.5603 -19.5603 -19.5459 -19.5459 -9.9508 -9.9508 -9.9148 -9.9148 -9.5076 -9.5076 -9.3552 -9.3552 -4.1945 -4.1945 -4.0525 -4.0525 -4.0132 -4.0132 -3.8007 -3.8007 -3.5447 -3.5447 -3.4031 -3.4031 -3.2827 -3.2827 -3.1933 -3.1933 -2.2908 -2.2908 -2.1428 -2.1428 -2.1201 -2.1201 -1.8151 -1.8151 -1.7901 -1.7901 -1.6482 -1.6482 -1.3966 -1.3966 -1.1939 -1.1939 -1.1327 -1.1327 -1.0251 -1.0251 -0.9736 -0.9736 -0.8013 -0.8013 -0.7850 -0.7850 -0.7212 -0.7212 -0.7067 -0.7067 -0.6005 -0.6005 -0.4734 -0.4734 -0.4026 -0.4026 -0.3690 -0.3690 -0.2435 -0.2435 -0.0907 -0.0907 -0.0745 -0.0745 0.1328 0.1328 0.1836 0.1836 0.2131 0.2131 0.2339 0.2339 0.3056 0.3056 0.3198 0.3198 2.3523 2.3523 2.3812 2.3812 2.3935 2.3935 2.8064 2.8064 5.5518 5.5518 5.9431 5.9431 6.1027 6.1027 6.2091 6.2091 6.4923 6.4923 6.9510 6.9510 7.4020 7.4020 7.5612 7.5612 10.8341 10.8341 12.1583 12.1583 12.2272 12.2272 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 0.1747 0.1770 ( 10905 PWs) bands (ev): -21.1352 -21.1352 -21.1018 -21.1018 -21.0065 -21.0065 -20.9987 -20.9987 -19.9282 -19.9282 -19.9108 -19.9108 -19.8326 -19.8326 -19.8192 -19.8192 -19.5894 -19.5894 -19.5695 -19.5695 -19.5582 -19.5582 -19.5498 -19.5498 -9.9429 -9.9429 -9.9248 -9.9248 -9.4691 -9.4691 -9.3931 -9.3931 -4.1877 -4.1877 -4.0391 -4.0391 -4.0218 -4.0218 -3.8095 -3.8095 -3.5278 -3.5278 -3.3782 -3.3782 -3.2855 -3.2855 -3.2254 -3.2254 -2.3171 -2.3171 -2.2286 -2.2286 -2.0123 -2.0123 -1.8747 -1.8747 -1.7578 -1.7578 -1.6839 -1.6839 -1.3465 -1.3465 -1.2509 -1.2509 -1.0424 -1.0424 -1.0135 -1.0135 -0.9062 -0.9062 -0.8439 -0.8439 -0.8254 -0.8254 -0.7701 -0.7701 -0.6232 -0.6232 -0.5783 -0.5783 -0.5365 -0.5365 -0.4780 -0.4780 -0.2968 -0.2968 -0.2453 -0.2453 -0.1020 -0.1020 -0.0925 -0.0925 0.1407 0.1407 0.1682 0.1682 0.2188 0.2188 0.2352 0.2352 0.3198 0.3198 0.3324 0.3324 2.2805 2.2805 2.3372 2.3372 2.5722 2.5722 2.7471 2.7471 5.5683 5.5683 5.9840 5.9840 6.0096 6.0096 6.1671 6.1671 6.5409 6.5409 6.9240 6.9240 7.4102 7.4102 7.5887 7.5887 11.1526 11.1526 11.8911 11.8911 12.2887 12.2887 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 = 0.0000-0.3494 0.0000 ( 10868 PWs) bands (ev): -21.0718 -21.0718 -21.0718 -21.0718 -21.0418 -21.0418 -21.0418 -21.0418 -19.9024 -19.9024 -19.9024 -19.9024 -19.8937 -19.8937 -19.8937 -19.8937 -19.5590 -19.5590 -19.5590 -19.5590 -19.5343 -19.5343 -19.5343 -19.5343 -9.7016 -9.7016 -9.7016 -9.7016 -9.6130 -9.6130 -9.6130 -9.6130 -4.2904 -4.2904 -4.2904 -4.2904 -4.0926 -4.0926 -4.0926 -4.0926 -3.4645 -3.4645 -3.4645 -3.4645 -3.2455 -3.2455 -3.2455 -3.2455 -2.1837 -2.1837 -2.1837 -2.1837 -2.0486 -2.0486 -2.0486 -2.0486 -1.6419 -1.6419 -1.6419 -1.6419 -1.3858 -1.3858 -1.3858 -1.3858 -0.8971 -0.8971 -0.8971 -0.8971 -0.8847 -0.8847 -0.8847 -0.8847 -0.6960 -0.6960 -0.6960 -0.6960 -0.5056 -0.5056 -0.5056 -0.5056 -0.2936 -0.2936 -0.2936 -0.2936 -0.1867 -0.1867 -0.1867 -0.1867 -0.0269 -0.0269 -0.0269 -0.0269 0.0932 0.0932 0.0932 0.0932 0.1607 0.1607 0.1607 0.1607 0.2188 0.2188 0.2188 0.2188 2.3987 2.3987 2.3987 2.3987 2.6278 2.6278 2.6278 2.6278 5.6527 5.6527 5.6527 5.6527 6.1989 6.1989 6.1989 6.1989 6.7372 6.7372 6.7372 6.7372 7.2126 7.2126 7.2126 7.2126 11.5877 11.5877 11.5877 11.5877 12.2109 12.2109 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 = 0.0000-0.3494 0.1770 ( 10936 PWs) bands (ev): -21.0646 -21.0646 -21.0646 -21.0646 -21.0493 -21.0493 -21.0493 -21.0493 -19.9023 -19.9023 -19.9023 -19.9023 -19.8937 -19.8937 -19.8937 -19.8937 -19.5529 -19.5529 -19.5529 -19.5529 -19.5402 -19.5402 -19.5402 -19.5402 -9.6798 -9.6798 -9.6798 -9.6798 -9.6355 -9.6355 -9.6355 -9.6355 -4.2870 -4.2870 -4.2870 -4.2870 -4.0949 -4.0949 -4.0949 -4.0949 -3.4469 -3.4469 -3.4469 -3.4469 -3.2588 -3.2588 -3.2588 -3.2588 -2.1676 -2.1676 -2.1676 -2.1676 -2.0998 -2.0998 -2.0998 -2.0998 -1.5752 -1.5752 -1.5752 -1.5752 -1.4446 -1.4446 -1.4446 -1.4446 -0.8924 -0.8924 -0.8924 -0.8924 -0.8824 -0.8824 -0.8824 -0.8824 -0.6484 -0.6484 -0.6484 -0.6484 -0.5463 -0.5463 -0.5463 -0.5463 -0.2758 -0.2758 -0.2758 -0.2758 -0.2238 -0.2238 -0.2238 -0.2238 0.0254 0.0254 0.0254 0.0254 0.0809 0.0809 0.0809 0.0809 0.1642 0.1642 0.1642 0.1642 0.2055 0.2055 0.2055 0.2055 2.4560 2.4560 2.4560 2.4560 2.5710 2.5710 2.5710 2.5710 5.6860 5.6860 5.6860 5.6860 6.0834 6.0834 6.0834 6.0834 6.8187 6.8187 6.8187 6.8187 7.2129 7.2129 7.2129 7.2129 11.7914 11.7914 11.7915 11.7916 12.1234 12.1234 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 = 0.1667-0.0000-0.0000 ( 10922 PWs) bands (ev): -21.1632 -21.1632 -21.0864 -21.0864 -21.0100 -21.0100 -20.9747 -20.9747 -19.9184 -19.9184 -19.8665 -19.8665 -19.7662 -19.7662 -19.7519 -19.7519 -19.6661 -19.6661 -19.6141 -19.6141 -19.5953 -19.5953 -19.5767 -19.5767 -10.0704 -10.0704 -10.0103 -10.0103 -9.5320 -9.5320 -9.3524 -9.3524 -3.8830 -3.8830 -3.7926 -3.7926 -3.7763 -3.7763 -3.6978 -3.6978 -3.4909 -3.4909 -3.3832 -3.3832 -3.2609 -3.2609 -3.2324 -3.2324 -2.4901 -2.4901 -2.2246 -2.2246 -1.9582 -1.9582 -1.9187 -1.9187 -1.8642 -1.8642 -1.7170 -1.7170 -1.4361 -1.4361 -1.3001 -1.3001 -1.2848 -1.2848 -1.1013 -1.1013 -1.0580 -1.0580 -0.8844 -0.8844 -0.8422 -0.8422 -0.6935 -0.6935 -0.6547 -0.6547 -0.5021 -0.5021 -0.4474 -0.4474 -0.4299 -0.4299 -0.4213 -0.4213 -0.3579 -0.3579 -0.1424 -0.1424 -0.0384 -0.0384 0.1305 0.1305 0.1764 0.1764 0.2261 0.2261 0.2541 0.2541 0.2694 0.2694 0.3101 0.3101 2.2160 2.2160 2.4195 2.4195 2.5511 2.5511 2.9425 2.9425 5.6594 5.6594 5.9578 5.9578 6.0449 6.0449 6.1757 6.1757 6.5104 6.5104 6.7853 6.7853 7.6432 7.6432 7.8313 7.8313 10.7155 10.7155 12.0570 12.0570 12.3115 12.3115 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 = 0.1667-0.0000 0.1770 ( 10915 PWs) bands (ev): -21.1478 -21.1478 -21.1112 -21.1112 -20.9957 -20.9957 -20.9799 -20.9799 -19.9072 -19.9072 -19.8817 -19.8817 -19.7624 -19.7624 -19.7552 -19.7552 -19.6509 -19.6509 -19.6253 -19.6253 -19.5907 -19.5907 -19.5814 -19.5814 -10.0576 -10.0576 -10.0279 -10.0279 -9.4853 -9.4853 -9.3959 -9.3959 -3.8526 -3.8526 -3.8047 -3.8047 -3.7608 -3.7608 -3.7169 -3.7169 -3.4623 -3.4623 -3.3978 -3.3978 -3.2711 -3.2711 -3.2533 -3.2533 -2.4543 -2.4543 -2.2777 -2.2777 -2.0077 -2.0077 -1.8730 -1.8730 -1.8569 -1.8569 -1.7726 -1.7726 -1.3287 -1.3287 -1.2939 -1.2939 -1.2859 -1.2859 -1.1705 -1.1705 -0.9646 -0.9646 -0.8410 -0.8410 -0.7982 -0.7982 -0.7419 -0.7419 -0.7251 -0.7251 -0.6226 -0.6226 -0.4484 -0.4484 -0.4135 -0.4135 -0.3710 -0.3710 -0.3403 -0.3403 -0.1328 -0.1328 -0.0846 -0.0846 0.1743 0.1743 0.1971 0.1971 0.2179 0.2179 0.2411 0.2411 0.2804 0.2804 0.3006 0.3006 2.2324 2.2324 2.3548 2.3548 2.6653 2.6653 2.8680 2.8680 5.7402 5.7402 5.9071 5.9071 6.0540 6.0540 6.1432 6.1432 6.5630 6.5630 6.7008 6.7008 7.6987 7.6987 7.7909 7.7909 11.0462 11.0462 11.7958 11.7958 12.4471 12.4471 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 = 0.1667 0.1747-0.0000 ( 10908 PWs) bands (ev): -21.1334 -21.1334 -21.0698 -21.0698 -21.0155 -21.0155 -20.9985 -20.9985 -19.9214 -19.9214 -19.8860 -19.8860 -19.8313 -19.8313 -19.8133 -19.8133 -19.6121 -19.6121 -19.5785 -19.5785 -19.5754 -19.5754 -19.5605 -19.5605 -9.9587 -9.9587 -9.8986 -9.8986 -9.5741 -9.5741 -9.4229 -9.4229 -4.1575 -4.1575 -4.0383 -4.0383 -3.9933 -3.9933 -3.7843 -3.7843 -3.5086 -3.5086 -3.3865 -3.3865 -3.2616 -3.2616 -3.1952 -3.1952 -2.4080 -2.4080 -2.2199 -2.2199 -2.1534 -2.1534 -1.9888 -1.9888 -1.7519 -1.7519 -1.5841 -1.5841 -1.3525 -1.3525 -1.2231 -1.2231 -1.1564 -1.1564 -1.0084 -1.0084 -0.9597 -0.9597 -0.7766 -0.7766 -0.7235 -0.7235 -0.7011 -0.7011 -0.6267 -0.6267 -0.5676 -0.5676 -0.4248 -0.4248 -0.4143 -0.4143 -0.3067 -0.3067 -0.2507 -0.2507 -0.1252 -0.1252 -0.0300 -0.0300 0.1391 0.1391 0.1900 0.1900 0.2043 0.2043 0.2326 0.2326 0.2635 0.2635 0.3239 0.3239 2.3194 2.3194 2.4430 2.4430 2.5908 2.5908 2.8787 2.8787 5.4660 5.4660 5.8374 5.8374 5.9693 5.9693 6.1760 6.1760 6.6007 6.6007 6.9842 6.9842 7.4129 7.4129 7.5352 7.5352 11.0168 11.0168 12.0286 12.0286 12.2828 12.2829 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 = 0.1667 0.1747 0.1770 ( 10912 PWs) bands (ev): -21.1203 -21.1203 -21.0897 -21.0897 -21.0075 -21.0075 -21.0000 -21.0000 -19.9140 -19.9140 -19.8963 -19.8963 -19.8269 -19.8269 -19.8154 -19.8154 -19.6028 -19.6028 -19.5841 -19.5841 -19.5737 -19.5737 -19.5648 -19.5648 -9.9454 -9.9454 -9.9156 -9.9156 -9.5350 -9.5350 -9.4598 -9.4598 -4.1495 -4.1495 -4.0266 -4.0266 -3.9976 -3.9976 -3.7970 -3.7970 -3.4952 -3.4952 -3.3539 -3.3539 -3.2787 -3.2787 -3.2229 -3.2229 -2.4041 -2.4041 -2.2877 -2.2877 -2.0970 -2.0970 -2.0115 -2.0115 -1.7083 -1.7083 -1.6322 -1.6322 -1.3320 -1.3320 -1.2661 -1.2661 -1.0865 -1.0865 -1.0071 -1.0071 -0.9189 -0.9189 -0.7846 -0.7846 -0.7343 -0.7343 -0.7199 -0.7199 -0.6510 -0.6510 -0.5436 -0.5436 -0.4711 -0.4711 -0.4317 -0.4317 -0.2676 -0.2676 -0.2377 -0.2377 -0.1118 -0.1118 -0.0622 -0.0622 0.1397 0.1397 0.1677 0.1677 0.2147 0.2147 0.2346 0.2346 0.2892 0.2892 0.3218 0.3218 2.3345 2.3345 2.4347 2.4347 2.6425 2.6425 2.8101 2.8101 5.5232 5.5232 5.8413 5.8413 5.9426 5.9426 6.1134 6.1134 6.6449 6.6449 6.9521 6.9521 7.4168 7.4168 7.5523 7.5523 11.2841 11.2841 11.8770 11.8770 12.3341 12.3341 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 = 0.1667-0.3494 0.0000 ( 10902 PWs) bands (ev): -21.0639 -21.0639 -21.0636 -21.0636 -21.0365 -21.0365 -21.0362 -21.0362 -19.8954 -19.8954 -19.8950 -19.8950 -19.8868 -19.8868 -19.8861 -19.8861 -19.5715 -19.5715 -19.5714 -19.5714 -19.5477 -19.5477 -19.5476 -19.5476 -9.7315 -9.7315 -9.7314 -9.7314 -9.6404 -9.6404 -9.6402 -9.6402 -4.2852 -4.2852 -4.2701 -4.2701 -4.1222 -4.1222 -4.0638 -4.0638 -3.4336 -3.4336 -3.4001 -3.4001 -3.2390 -3.2390 -3.1942 -3.1942 -2.3041 -2.3041 -2.2996 -2.2996 -2.1837 -2.1837 -2.1686 -2.1686 -1.5341 -1.5341 -1.5259 -1.5259 -1.3981 -1.3981 -1.3924 -1.3924 -0.9616 -0.9616 -0.9584 -0.9584 -0.8042 -0.8042 -0.7869 -0.7869 -0.6852 -0.6852 -0.6756 -0.6756 -0.5061 -0.5061 -0.4995 -0.4995 -0.3249 -0.3249 -0.3048 -0.3048 -0.1040 -0.1040 -0.1016 -0.1016 -0.0048 -0.0048 0.0029 0.0029 0.1081 0.1081 0.1266 0.1266 0.1567 0.1567 0.1603 0.1603 0.2217 0.2217 0.2295 0.2295 2.4093 2.4093 2.4824 2.4824 2.7014 2.7014 2.7339 2.7339 5.5224 5.5224 5.5383 5.5383 5.9370 5.9370 6.1258 6.1258 6.8088 6.8088 6.9533 6.9533 7.1961 7.1961 7.2998 7.2998 11.6261 11.6261 11.6277 11.6277 12.3202 12.3208 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 = 0.1667-0.3494 0.1770 ( 10916 PWs) bands (ev): -21.0572 -21.0572 -21.0570 -21.0570 -21.0433 -21.0433 -21.0430 -21.0430 -19.8952 -19.8952 -19.8947 -19.8947 -19.8872 -19.8872 -19.8865 -19.8865 -19.5656 -19.5656 -19.5654 -19.5654 -19.5534 -19.5534 -19.5533 -19.5533 -9.7091 -9.7091 -9.7089 -9.7089 -9.6635 -9.6635 -9.6634 -9.6634 -4.2786 -4.2786 -4.2551 -4.2551 -4.1365 -4.1365 -4.0698 -4.0698 -3.4121 -3.4121 -3.3779 -3.3779 -3.2579 -3.2579 -3.2131 -3.2131 -2.2902 -2.2902 -2.2811 -2.2811 -2.2245 -2.2245 -2.2151 -2.2151 -1.4858 -1.4858 -1.4805 -1.4805 -1.4138 -1.4138 -1.4116 -1.4116 -0.9387 -0.9387 -0.9327 -0.9327 -0.8627 -0.8627 -0.8492 -0.8492 -0.6383 -0.6383 -0.6292 -0.6292 -0.5423 -0.5423 -0.5353 -0.5353 -0.2698 -0.2698 -0.2541 -0.2541 -0.1685 -0.1685 -0.1612 -0.1612 0.0456 0.0456 0.0508 0.0508 0.0999 0.0999 0.1057 0.1057 0.1633 0.1633 0.1720 0.1720 0.2091 0.2091 0.2154 0.2154 2.4773 2.4773 2.5423 2.5423 2.6247 2.6247 2.6710 2.6710 5.5878 5.5878 5.6126 5.6126 5.8357 5.8357 6.0279 6.0279 6.8531 6.8531 7.0123 7.0123 7.1689 7.1689 7.2997 7.2997 11.7873 11.7873 11.7916 11.7916 12.1373 12.1449 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 = 0.3333-0.0000-0.0000 ( 10918 PWs) bands (ev): -21.1154 -21.1154 -21.0562 -21.0562 -21.0240 -21.0240 -20.9939 -20.9939 -19.8653 -19.8653 -19.8137 -19.8137 -19.7362 -19.7362 -19.7271 -19.7271 -19.7185 -19.7185 -19.6678 -19.6678 -19.6419 -19.6419 -19.6210 -19.6210 -10.0318 -10.0318 -9.9221 -9.9221 -9.7239 -9.7239 -9.5526 -9.5526 -3.7796 -3.7796 -3.7144 -3.7144 -3.6737 -3.6737 -3.6086 -3.6086 -3.4250 -3.4250 -3.3983 -3.3983 -3.3073 -3.3073 -3.2662 -3.2662 -2.6609 -2.6609 -2.3770 -2.3770 -2.0490 -2.0490 -1.9465 -1.9465 -1.9277 -1.9277 -1.6254 -1.6254 -1.5945 -1.5945 -1.3717 -1.3717 -1.2885 -1.2885 -1.0720 -1.0720 -0.9373 -0.9373 -0.7535 -0.7535 -0.6844 -0.6844 -0.6474 -0.6474 -0.5758 -0.5758 -0.4007 -0.4007 -0.3877 -0.3877 -0.3673 -0.3673 -0.3543 -0.3543 -0.3230 -0.3230 -0.1806 -0.1806 -0.0301 -0.0301 -0.0066 -0.0066 0.0701 0.0701 0.1785 0.1785 0.2593 0.2593 0.2678 0.2678 0.2884 0.2884 2.3264 2.3264 2.5619 2.5619 2.8223 2.8223 3.0745 3.0745 5.5824 5.5824 5.8804 5.8804 5.9106 5.9106 6.0379 6.0379 6.7136 6.7136 7.0037 7.0037 7.3865 7.3865 7.6119 7.6119 11.2703 11.2703 11.8444 11.8444 12.6808 12.6833 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 = 0.3333-0.0000 0.1770 ( 10917 PWs) bands (ev): -21.1040 -21.1040 -21.0767 -21.0767 -21.0109 -21.0109 -20.9981 -20.9981 -19.8553 -19.8553 -19.8306 -19.8306 -19.7338 -19.7338 -19.7292 -19.7292 -19.7023 -19.7023 -19.6778 -19.6778 -19.6363 -19.6363 -19.6259 -19.6259 -10.0101 -10.0101 -9.9579 -9.9579 -9.6733 -9.6733 -9.5903 -9.5903 -3.7585 -3.7585 -3.7228 -3.7228 -3.6662 -3.6662 -3.6281 -3.6281 -3.4114 -3.4114 -3.4016 -3.4016 -3.3157 -3.3157 -3.2866 -3.2866 -2.5711 -2.5711 -2.3863 -2.3863 -2.1066 -2.1066 -1.9835 -1.9835 -1.8841 -1.8841 -1.7388 -1.7388 -1.5151 -1.5151 -1.4138 -1.4138 -1.2046 -1.2046 -1.0821 -1.0821 -0.9036 -0.9036 -0.7453 -0.7453 -0.7357 -0.7357 -0.7054 -0.7054 -0.5399 -0.5399 -0.4598 -0.4598 -0.3679 -0.3679 -0.3519 -0.3519 -0.3359 -0.3359 -0.3052 -0.3052 -0.1559 -0.1559 -0.0980 -0.0980 0.0513 0.0513 0.0734 0.0734 0.1873 0.1873 0.2249 0.2249 0.2820 0.2820 0.2915 0.2915 2.4132 2.4132 2.5890 2.5890 2.7793 2.7793 2.9670 2.9670 5.6762 5.6762 5.8300 5.8300 5.9482 5.9482 6.0199 6.0199 6.7732 6.7732 6.9116 6.9116 7.4620 7.4620 7.5685 7.5685 11.3791 11.3791 11.6708 11.6709 12.4413 12.4414 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 = 0.3333 0.1747-0.0000 ( 10927 PWs) bands (ev): -21.0936 -21.0936 -21.0451 -21.0451 -21.0238 -21.0238 -21.0049 -21.0049 -19.8843 -19.8843 -19.8485 -19.8485 -19.8218 -19.8218 -19.8085 -19.8085 -19.6359 -19.6359 -19.6131 -19.6131 -19.6103 -19.6103 -19.5973 -19.5973 -9.9454 -9.9454 -9.8486 -9.8486 -9.7252 -9.7252 -9.5811 -9.5811 -4.0630 -4.0630 -4.0188 -4.0188 -3.9427 -3.9427 -3.8012 -3.8012 -3.4195 -3.4195 -3.3491 -3.3491 -3.2213 -3.2213 -3.1721 -3.1721 -2.5856 -2.5856 -2.3775 -2.3775 -2.2239 -2.2239 -2.1863 -2.1863 -1.6839 -1.6839 -1.5511 -1.5511 -1.4724 -1.4724 -1.3655 -1.3655 -1.1083 -1.1083 -0.9991 -0.9991 -0.8440 -0.8440 -0.6954 -0.6954 -0.6310 -0.6310 -0.6186 -0.6186 -0.4841 -0.4841 -0.4730 -0.4730 -0.4061 -0.4061 -0.3532 -0.3532 -0.2270 -0.2270 -0.1861 -0.1861 -0.1122 -0.1122 -0.0158 -0.0158 0.1150 0.1150 0.1586 0.1586 0.1729 0.1729 0.2144 0.2144 0.2332 0.2332 0.2852 0.2852 2.4243 2.4243 2.5879 2.5879 2.8391 2.8391 3.0180 3.0180 5.3816 5.3816 5.6624 5.6624 5.8165 5.8165 5.9432 5.9432 6.8237 6.8237 7.0845 7.0845 7.3482 7.3482 7.4526 7.4526 11.4116 11.4116 11.8621 11.8621 12.5515 12.5515 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 = 0.3333 0.1747 0.1770 ( 10927 PWs) bands (ev): -21.0840 -21.0840 -21.0614 -21.0614 -21.0151 -21.0151 -21.0072 -21.0072 -19.8772 -19.8772 -19.8602 -19.8602 -19.8174 -19.8174 -19.8089 -19.8089 -19.6296 -19.6296 -19.6165 -19.6165 -19.6086 -19.6086 -19.6010 -19.6010 -9.9253 -9.9253 -9.8793 -9.8793 -9.6834 -9.6834 -9.6137 -9.6137 -4.0580 -4.0580 -4.0062 -4.0062 -3.9385 -3.9385 -3.8095 -3.8095 -3.4303 -3.4303 -3.3294 -3.3294 -3.2549 -3.2549 -3.1854 -3.1854 -2.5242 -2.5242 -2.3831 -2.3831 -2.2374 -2.2374 -2.1852 -2.1852 -1.6961 -1.6961 -1.6281 -1.6281 -1.4088 -1.4088 -1.3674 -1.3674 -1.0799 -1.0799 -1.0179 -1.0179 -0.7986 -0.7986 -0.7211 -0.7211 -0.6535 -0.6535 -0.6386 -0.6386 -0.4991 -0.4991 -0.4550 -0.4550 -0.3981 -0.3981 -0.3673 -0.3673 -0.2014 -0.2014 -0.1756 -0.1756 -0.0956 -0.0956 -0.0483 -0.0483 0.1161 0.1161 0.1323 0.1323 0.1994 0.1994 0.2150 0.2150 0.2465 0.2465 0.2743 0.2743 2.4975 2.4975 2.6329 2.6329 2.7782 2.7782 2.9239 2.9239 5.4730 5.4730 5.6501 5.6501 5.8286 5.8286 5.9241 5.9241 6.8522 6.8522 7.0349 7.0349 7.3697 7.3697 7.4368 7.4368 11.4997 11.4997 11.7494 11.7494 12.2504 12.2505 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 = 0.3333-0.3494 0.0000 ( 10930 PWs) bands (ev): -21.0473 -21.0473 -21.0470 -21.0470 -21.0256 -21.0256 -21.0253 -21.0253 -19.8812 -19.8812 -19.8809 -19.8809 -19.8685 -19.8685 -19.8679 -19.8679 -19.5960 -19.5960 -19.5958 -19.5958 -19.5789 -19.5789 -19.5789 -19.5789 -9.7897 -9.7897 -9.7896 -9.7896 -9.6945 -9.6945 -9.6943 -9.6943 -4.2548 -4.2548 -4.2330 -4.2330 -4.1308 -4.1308 -4.0709 -4.0709 -3.3476 -3.3476 -3.3129 -3.3129 -3.1795 -3.1795 -3.1187 -3.1187 -2.4743 -2.4743 -2.4606 -2.4606 -2.3689 -2.3689 -2.3542 -2.3542 -1.4580 -1.4580 -1.4575 -1.4575 -1.4187 -1.4187 -1.4170 -1.4170 -1.0270 -1.0270 -1.0198 -1.0198 -0.7689 -0.7689 -0.7547 -0.7547 -0.5886 -0.5886 -0.5819 -0.5819 -0.4866 -0.4866 -0.4770 -0.4770 -0.2727 -0.2727 -0.2589 -0.2589 -0.0392 -0.0392 -0.0300 -0.0300 0.0344 0.0344 0.0461 0.0461 0.1482 0.1482 0.1551 0.1551 0.1820 0.1820 0.2014 0.2014 0.2353 0.2353 0.2452 0.2452 2.5305 2.5305 2.6067 2.6067 2.8745 2.8745 2.9218 2.9218 5.3566 5.3566 5.3594 5.3594 5.6698 5.6698 5.8230 5.8230 6.9705 6.9705 7.0680 7.0680 7.2749 7.2749 7.3695 7.3695 11.7177 11.7178 11.7225 11.7225 12.4954 12.5101 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000 0.1770 ( 10920 PWs) bands (ev): -21.0592 -21.0592 -21.0592 -21.0592 -21.0243 -21.0243 -21.0243 -21.0243 -19.7926 -19.7926 -19.7926 -19.7926 -19.7413 -19.7413 -19.7413 -19.7413 -19.6940 -19.6940 -19.6940 -19.6940 -19.6770 -19.6770 -19.6770 -19.6770 -9.9044 -9.9044 -9.9044 -9.9044 -9.7759 -9.7759 -9.7759 -9.7759 -3.6788 -3.6788 -3.6788 -3.6788 -3.6284 -3.6284 -3.6284 -3.6284 -3.4132 -3.4132 -3.4132 -3.4132 -3.2790 -3.2790 -3.2790 -3.2790 -2.5409 -2.5409 -2.5409 -2.5409 -2.1309 -2.1309 -2.1309 -2.1309 -1.7883 -1.7883 -1.7883 -1.7883 -1.5677 -1.5677 -1.5677 -1.5677 -1.0637 -1.0637 -1.0637 -1.0637 -0.7693 -0.7693 -0.7693 -0.7693 -0.6770 -0.6770 -0.6770 -0.6770 -0.4271 -0.4271 -0.4271 -0.4271 -0.3346 -0.3346 -0.3346 -0.3346 -0.2774 -0.2774 -0.2774 -0.2774 -0.1142 -0.1142 -0.1142 -0.1142 -0.0730 -0.0730 -0.0730 -0.0730 0.2012 0.2012 0.2012 0.2012 0.2853 0.2853 0.2853 0.2853 2.6169 2.6169 2.6169 2.6169 2.9149 2.9149 2.9149 2.9149 5.7824 5.7824 5.7824 5.7824 5.8704 5.8704 5.8704 5.8704 7.0544 7.0544 7.0544 7.0544 7.2993 7.2993 7.2993 7.2993 11.5034 11.5034 11.5034 11.5034 12.5112 12.5112 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 =-0.5000 0.1747 0.0000 ( 10922 PWs) bands (ev): -21.0510 -21.0510 -21.0507 -21.0507 -21.0204 -21.0204 -21.0201 -21.0201 -19.8422 -19.8422 -19.8401 -19.8401 -19.8151 -19.8151 -19.8128 -19.8128 -19.6353 -19.6353 -19.6343 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1747 0.1770 ( 10912 PWs) bands (ev): -21.0486 -21.0486 -21.0484 -21.0484 -21.0228 -21.0228 -21.0226 -21.0226 -19.8405 -19.8405 -19.8394 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3494 0.0000 ( 10956 PWs) bands (ev): -21.0386 -21.0386 -21.0386 -21.0386 -21.0200 -21.0200 -21.0200 -21.0200 -19.8732 -19.8732 -19.8732 -19.8732 -19.8573 -19.8573 -19.8573 -19.8573 -19.6039 -19.6039 -19.6039 -19.6039 -19.6015 -19.6015 -19.6015 -19.6015 -9.8180 -9.8180 -9.8180 -9.8180 -9.7211 -9.7211 -9.7211 -9.7211 -4.2215 -4.2215 -4.2215 -4.2215 -4.1101 -4.1101 -4.1101 -4.1101 -3.2942 -3.2942 -3.2942 -3.2942 -3.1086 -3.1086 -3.1086 -3.1086 -2.4981 -2.4981 -2.4981 -2.4981 -2.4708 -2.4708 -2.4708 -2.4708 -1.4820 -1.4820 -1.4820 -1.4820 -1.4237 -1.4237 -1.4237 -1.4237 -1.0328 -1.0328 -1.0328 -1.0328 -0.7613 -0.7613 -0.7613 -0.7613 -0.5215 -0.5215 -0.5215 -0.5215 -0.4780 -0.4780 -0.4780 -0.4780 -0.2220 -0.2220 -0.2220 -0.2220 -0.0213 -0.0213 -0.0213 -0.0213 0.0460 0.0460 0.0460 0.0460 0.1589 0.1589 0.1589 0.1589 0.2331 0.2331 0.2331 0.2331 0.2483 0.2483 0.2483 0.2483 2.6419 2.6419 2.6419 2.6419 2.9928 2.9928 2.9928 2.9928 5.3160 5.3160 5.3160 5.3160 5.5884 5.5884 5.5884 5.5884 7.0470 7.0470 7.0470 7.0470 7.3595 7.3595 7.3595 7.3595 11.7822 11.7822 11.7822 11.7822 12.4831 12.4831 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 =-0.5000-0.3494 0.1770 ( 10944 PWs) bands (ev): -21.0340 -21.0340 -21.0340 -21.0340 -21.0247 -21.0247 -21.0247 -21.0247 -19.8694 -19.8694 -19.8694 -19.8694 -19.8613 -19.8613 -19.8613 -19.8613 -19.6033 -19.6033 -19.6033 -19.6033 -19.6018 -19.6018 -19.6018 -19.6018 -9.7941 -9.7941 -9.7941 -9.7941 -9.7457 -9.7457 -9.7457 -9.7457 -4.2119 -4.2119 -4.2119 -4.2119 -4.1078 -4.1078 -4.1078 -4.1078 -3.2867 -3.2867 -3.2867 -3.2867 -3.1660 -3.1660 -3.1660 -3.1660 -2.4694 -2.4694 -2.4694 -2.4694 -2.4439 -2.4439 -2.4439 -2.4439 -1.4799 -1.4799 -1.4799 -1.4799 -1.4475 -1.4475 -1.4475 -1.4475 -0.9711 -0.9711 -0.9711 -0.9711 -0.8378 -0.8378 -0.8378 -0.8378 -0.5066 -0.5066 -0.5066 -0.5066 -0.4847 -0.4847 -0.4847 -0.4847 -0.1792 -0.1792 -0.1792 -0.1792 -0.0912 -0.0912 -0.0912 -0.0912 0.0978 0.0978 0.0978 0.0978 0.1495 0.1495 0.1495 0.1495 0.2326 0.2326 0.2326 0.2326 0.2428 0.2428 0.2428 0.2428 2.7168 2.7168 2.7168 2.7168 2.8938 2.8938 2.8938 2.8938 5.3578 5.3578 5.3578 5.3578 5.6112 5.6112 5.6112 5.6112 7.0399 7.0399 7.0399 7.0399 7.3363 7.3363 7.3363 7.3363 11.7603 11.7603 11.7603 11.7603 11.9835 11.9835 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 4.2305 ev ! total energy = -717.66304991 Ry Harris-Foulkes estimate = -717.66304991 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -355.06701688 Ry hartree contribution = 240.72622481 Ry xc contribution = -177.98361610 Ry ewald contribution = -425.33864174 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file IF3.save init_run : 4.44s CPU 4.56s WALL ( 1 calls) electrons : 147.20s CPU 148.66s WALL ( 1 calls) Called by init_run: wfcinit : 4.08s CPU 4.12s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 129.62s CPU 130.84s WALL ( 9 calls) sum_band : 16.75s CPU 16.93s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 0.70s CPU 0.74s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.18s WALL ( 456 calls) cegterg : 127.34s CPU 128.48s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.41s WALL ( 216 calls) addusdens : 0.36s CPU 0.37s WALL ( 9 calls) Called by *egterg: h_psi : 79.92s CPU 81.09s WALL ( 938 calls) s_psi : 6.22s CPU 6.22s WALL ( 938 calls) g_psi : 0.12s CPU 0.10s WALL ( 698 calls) cdiaghg : 31.50s CPU 31.61s WALL ( 914 calls) cegterg:over : 5.46s CPU 5.46s WALL ( 698 calls) cegterg:upda : 3.36s CPU 3.29s WALL ( 698 calls) cegterg:last : 1.37s CPU 1.35s WALL ( 216 calls) cdiaghg:chol : 1.32s CPU 1.33s WALL ( 914 calls) cdiaghg:inve : 1.02s CPU 1.05s WALL ( 914 calls) cdiaghg:para : 2.21s CPU 2.19s WALL ( 1828 calls) Called by h_psi: h_psi:vloc : 68.98s CPU 70.14s WALL ( 938 calls) h_psi:vnl : 10.79s CPU 10.80s WALL ( 938 calls) add_vuspsi : 5.28s CPU 5.27s WALL ( 938 calls) General routines calbec : 7.52s CPU 7.51s WALL ( 1154 calls) fft : 0.16s CPU 0.18s WALL ( 294 calls) ffts : 0.04s CPU 0.03s WALL ( 76 calls) fftw : 78.72s CPU 79.76s WALL ( 377544 calls) interpolate : 0.07s CPU 0.08s WALL ( 76 calls) Parallel routines fft_scatter : 50.80s CPU 51.25s WALL ( 377914 calls) PWSCF : 2m41.28s CPU 2m46.13s WALL This run was terminated on: 17:14: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=