Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 8:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 30 17 5 2303 997 160 Max 31 18 6 2319 1016 165 Sum 2231 1287 381 166583 72577 11699 bravais-lattice index = 14 lattice parameter (alat) = 11.0496 a.u. unit-cell volume = 1668.3352 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 11.049621 celldm(2)= 1.000000 celldm(3)= 1.780337 celldm(4)= 0.134681 celldm(5)= 0.134681 celldm(6)= 0.712093 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.712093 0.702085 0.000000 ) a(3) = ( 0.239777 0.098326 1.761374 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.014255 -0.079511 ) b(2) = ( 0.000000 1.424329 -0.079511 ) b(3) = ( 0.000000 0.000000 0.567739 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1892462), wk = 0.0266667 k( 3) = ( 0.0000000 0.2848659 -0.0159023), wk = 0.0266667 k( 4) = ( 0.0000000 0.2848659 0.1733439), wk = 0.0266667 k( 5) = ( 0.0000000 0.2848659 -0.2051485), wk = 0.0266667 k( 6) = ( 0.0000000 0.5697317 -0.0318045), wk = 0.0266667 k( 7) = ( 0.0000000 0.5697317 0.1574417), wk = 0.0266667 k( 8) = ( 0.0000000 0.5697317 -0.2210507), wk = 0.0266667 k( 9) = ( 0.2000000 -0.2028511 -0.0159023), wk = 0.0266667 k( 10) = ( 0.2000000 -0.2028511 0.1733439), wk = 0.0266667 k( 11) = ( 0.2000000 -0.2028511 -0.2051485), wk = 0.0266667 k( 12) = ( 0.2000000 0.0820148 -0.0318045), wk = 0.0266667 k( 13) = ( 0.2000000 0.0820148 0.1574417), wk = 0.0266667 k( 14) = ( 0.2000000 0.0820148 -0.2210507), wk = 0.0266667 k( 15) = ( 0.2000000 0.3668806 -0.0477068), wk = 0.0266667 k( 16) = ( 0.2000000 0.3668806 0.1415394), wk = 0.0266667 k( 17) = ( 0.2000000 0.3668806 -0.2369530), wk = 0.0266667 k( 18) = ( 0.2000000 -0.7725828 0.0159023), wk = 0.0266667 k( 19) = ( 0.2000000 -0.7725828 0.2051485), wk = 0.0266667 k( 20) = ( 0.2000000 -0.7725828 -0.1733439), wk = 0.0266667 k( 21) = ( 0.2000000 -0.4877169 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.4877169 0.1892462), wk = 0.0266667 k( 23) = ( 0.2000000 -0.4877169 -0.1892462), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4057021 -0.0318045), wk = 0.0266667 k( 25) = ( 0.4000000 -0.4057021 0.1574417), wk = 0.0266667 k( 26) = ( 0.4000000 -0.4057021 -0.2210507), wk = 0.0266667 k( 27) = ( 0.4000000 -0.1208363 -0.0477068), wk = 0.0266667 k( 28) = ( 0.4000000 -0.1208363 0.1415394), wk = 0.0266667 k( 29) = ( 0.4000000 -0.1208363 -0.2369530), wk = 0.0266667 k( 30) = ( 0.4000000 0.1640296 -0.0636091), wk = 0.0266667 k( 31) = ( 0.4000000 0.1640296 0.1256372), wk = 0.0266667 k( 32) = ( 0.4000000 0.1640296 -0.2528553), wk = 0.0266667 k( 33) = ( 0.4000000 -0.9754339 0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.9754339 0.1892462), wk = 0.0266667 k( 35) = ( 0.4000000 -0.9754339 -0.1892462), wk = 0.0266667 k( 36) = ( 0.4000000 -0.6905680 -0.0159023), wk = 0.0266667 k( 37) = ( 0.4000000 -0.6905680 0.1733439), wk = 0.0266667 k( 38) = ( 0.4000000 -0.6905680 -0.2051485), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 166583 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 72577 G-vectors FFT dimensions: ( 50, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 254, 72) NL pseudopotentials 0.36 Mb ( 127, 184) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2318) G-vector shells 0.02 Mb ( 2262) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 254, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.40 Mb ( 184, 2, 72) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 59.99863, renormalised to 60.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 33.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 20.1 secs total energy = -210.47653148 Ry Harris-Foulkes estimate = -212.22060660 Ry estimated scf accuracy < 2.71691755 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-03, avg # of iterations = 3.0 total cpu time spent up to now is 30.5 secs total energy = -210.72123835 Ry Harris-Foulkes estimate = -211.45105744 Ry estimated scf accuracy < 1.25058144 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 4.0 total cpu time spent up to now is 42.8 secs total energy = -211.04574339 Ry Harris-Foulkes estimate = -211.33852545 Ry estimated scf accuracy < 0.75343166 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 3.0 total cpu time spent up to now is 51.8 secs total energy = -211.16085208 Ry Harris-Foulkes estimate = -211.17501195 Ry estimated scf accuracy < 0.03036549 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-05, avg # of iterations = 3.1 total cpu time spent up to now is 66.5 secs total energy = -211.18197029 Ry Harris-Foulkes estimate = -211.18338082 Ry estimated scf accuracy < 0.00381430 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-06, avg # of iterations = 3.4 total cpu time spent up to now is 76.2 secs total energy = -211.18239066 Ry Harris-Foulkes estimate = -211.18250611 Ry estimated scf accuracy < 0.00030730 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-07, avg # of iterations = 3.7 total cpu time spent up to now is 89.2 secs total energy = -211.18250739 Ry Harris-Foulkes estimate = -211.18253912 Ry estimated scf accuracy < 0.00009108 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 96.8 secs total energy = -211.18251161 Ry Harris-Foulkes estimate = -211.18251578 Ry estimated scf accuracy < 0.00000953 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 4.0 total cpu time spent up to now is 111.2 secs total energy = -211.18252006 Ry Harris-Foulkes estimate = -211.18252267 Ry estimated scf accuracy < 0.00001030 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 1.0 total cpu time spent up to now is 118.9 secs total energy = -211.18251998 Ry Harris-Foulkes estimate = -211.18252047 Ry estimated scf accuracy < 0.00000303 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-09, avg # of iterations = 4.0 total cpu time spent up to now is 129.5 secs total energy = -211.18252031 Ry Harris-Foulkes estimate = -211.18252046 Ry estimated scf accuracy < 0.00000036 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-10, avg # of iterations = 4.0 total cpu time spent up to now is 141.9 secs total energy = -211.18252043 Ry Harris-Foulkes estimate = -211.18252044 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-11, avg # of iterations = 1.7 total cpu time spent up to now is 150.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9033 PWs) bands (ev): -24.0410 -24.0410 -24.0339 -24.0339 -23.9787 -23.9787 -23.9729 -23.9729 -17.3425 -17.3425 -17.3364 -17.3364 -16.9074 -16.9074 -16.9073 -16.9073 -8.0116 -8.0116 -7.9258 -7.9258 -7.8418 -7.8418 -7.8148 -7.8148 -7.2368 -7.2368 -7.2236 -7.2236 -7.0033 -7.0033 -6.9352 -6.9352 -6.8442 -6.8442 -6.7852 -6.7852 -6.5459 -6.5459 -6.5410 -6.5410 -5.3909 -5.3909 -5.1723 -5.1723 -5.1682 -5.1682 -5.0657 -5.0657 -3.0861 -3.0861 -3.0270 -3.0270 -1.4211 -1.4211 -1.3550 -1.3550 0.2735 0.2735 0.3112 0.3112 2.2096 2.2096 2.2866 2.2866 3.0427 3.0427 3.1633 3.1633 3.6105 3.6105 3.7337 3.7337 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 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 0.1892 ( 9064 PWs) bands (ev): -24.0393 -24.0393 -24.0358 -24.0358 -23.9772 -23.9772 -23.9742 -23.9742 -17.3410 -17.3410 -17.3380 -17.3380 -16.9075 -16.9075 -16.9074 -16.9074 -7.9908 -7.9908 -7.9481 -7.9481 -7.8354 -7.8354 -7.8220 -7.8220 -7.2382 -7.2382 -7.2326 -7.2326 -6.9843 -6.9843 -6.9517 -6.9517 -6.8104 -6.8104 -6.7783 -6.7783 -6.5651 -6.5651 -6.5615 -6.5615 -5.3355 -5.3355 -5.2266 -5.2266 -5.1391 -5.1391 -5.0876 -5.0876 -3.0716 -3.0716 -3.0419 -3.0419 -1.4047 -1.4047 -1.3716 -1.3716 0.2797 0.2797 0.2985 0.2985 2.2329 2.2329 2.2719 2.2719 3.0782 3.0782 3.1378 3.1378 3.5910 3.5910 3.6701 3.6701 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 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 0.2849-0.0159 ( 9063 PWs) bands (ev): -24.0336 -24.0336 -24.0280 -24.0280 -23.9824 -23.9824 -23.9778 -23.9778 -17.3162 -17.3162 -17.3096 -17.3096 -16.9315 -16.9315 -16.9263 -16.9263 -8.0108 -8.0108 -7.9277 -7.9277 -7.8597 -7.8597 -7.8383 -7.8383 -7.3233 -7.3233 -7.2140 -7.2140 -7.0860 -7.0860 -6.9811 -6.9811 -6.9312 -6.9312 -6.7819 -6.7819 -6.6206 -6.6206 -6.5706 -6.5706 -5.3083 -5.3083 -5.1862 -5.1862 -5.0585 -5.0585 -4.9858 -4.9858 -3.0520 -3.0520 -2.9966 -2.9966 -1.3333 -1.3333 -1.3091 -1.3091 0.3465 0.3465 0.4267 0.4267 2.1009 2.1009 2.2029 2.2029 3.0270 3.0270 3.0656 3.0656 3.7436 3.7436 3.7731 3.7731 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 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 0.2849 0.1733 ( 9053 PWs) bands (ev): -24.0328 -24.0328 -24.0289 -24.0289 -23.9817 -23.9817 -23.9783 -23.9783 -17.3154 -17.3154 -17.3104 -17.3104 -16.9315 -16.9315 -16.9263 -16.9263 -8.0025 -8.0025 -7.9360 -7.9360 -7.8575 -7.8575 -7.8419 -7.8419 -7.3432 -7.3432 -7.1568 -7.1568 -7.1100 -7.1100 -7.0136 -7.0136 -6.8965 -6.8965 -6.7934 -6.7934 -6.6213 -6.6213 -6.5771 -6.5771 -5.3026 -5.3026 -5.1500 -5.1500 -5.0539 -5.0539 -5.0286 -5.0286 -3.0357 -3.0357 -3.0129 -3.0129 -1.3402 -1.3402 -1.3017 -1.3017 0.3624 0.3624 0.4078 0.4078 2.1207 2.1207 2.1845 2.1845 3.0439 3.0439 3.0589 3.0589 3.7075 3.7075 3.7755 3.7755 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 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 0.2849-0.2051 ( 9065 PWs) bands (ev): -24.0317 -24.0317 -24.0301 -24.0301 -23.9805 -23.9805 -23.9794 -23.9794 -17.3154 -17.3154 -17.3105 -17.3105 -16.9315 -16.9315 -16.9263 -16.9263 -7.9787 -7.9787 -7.9619 -7.9619 -7.8517 -7.8517 -7.8456 -7.8456 -7.3393 -7.3393 -7.2155 -7.2155 -7.0454 -7.0454 -7.0142 -7.0142 -6.8745 -6.8745 -6.8091 -6.8091 -6.6608 -6.6608 -6.5556 -6.5556 -5.2466 -5.2466 -5.2045 -5.2045 -5.0741 -5.0741 -5.0082 -5.0082 -3.0409 -3.0409 -3.0072 -3.0072 -1.3333 -1.3333 -1.3075 -1.3075 0.3385 0.3385 0.4295 0.4295 2.1126 2.1126 2.1978 2.1978 3.0261 3.0261 3.0708 3.0708 3.7139 3.7139 3.7624 3.7624 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 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 0.5697-0.0318 ( 9075 PWs) bands (ev): -24.0171 -24.0171 -24.0143 -24.0143 -23.9925 -23.9925 -23.9902 -23.9902 -17.2692 -17.2692 -17.2534 -17.2534 -16.9812 -16.9812 -16.9630 -16.9630 -7.9960 -7.9960 -7.9422 -7.9422 -7.9038 -7.9038 -7.8769 -7.8769 -7.4212 -7.4212 -7.2995 -7.2995 -7.2183 -7.2183 -7.1039 -7.1039 -6.9544 -6.9544 -6.7487 -6.7487 -6.7020 -6.7020 -6.5951 -6.5951 -5.2393 -5.2393 -5.1270 -5.1270 -4.9658 -4.9658 -4.8687 -4.8687 -2.9943 -2.9943 -2.9382 -2.9382 -1.2797 -1.2797 -1.1752 -1.1752 0.4410 0.4410 0.6494 0.6494 1.8650 1.8650 2.0821 2.0821 2.9502 2.9502 3.0192 3.0192 3.9394 3.9394 4.0837 4.0837 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 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 0.5697 0.1574 ( 9078 PWs) bands (ev): -24.0164 -24.0164 -24.0150 -24.0150 -23.9918 -23.9918 -23.9907 -23.9907 -17.2691 -17.2691 -17.2535 -17.2535 -16.9811 -16.9811 -16.9631 -16.9631 -8.0092 -8.0092 -7.9217 -7.9217 -7.8996 -7.8996 -7.8846 -7.8846 -7.4307 -7.4307 -7.3204 -7.3204 -7.1720 -7.1720 -7.0943 -7.0943 -6.9688 -6.9688 -6.8198 -6.8198 -6.6648 -6.6648 -6.5773 -6.5773 -5.2537 -5.2537 -5.0646 -5.0646 -4.9722 -4.9722 -4.9112 -4.9112 -2.9800 -2.9800 -2.9528 -2.9528 -1.2698 -1.2698 -1.1836 -1.1836 0.4938 0.4938 0.5985 0.5985 1.8733 1.8733 2.0660 2.0660 2.9529 2.9529 3.0187 3.0187 3.9689 3.9689 4.0274 4.0274 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 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 0.5697-0.2211 ( 9087 PWs) bands (ev): -24.0165 -24.0165 -24.0150 -24.0150 -23.9919 -23.9919 -23.9906 -23.9906 -17.2691 -17.2691 -17.2535 -17.2535 -16.9811 -16.9811 -16.9631 -16.9631 -7.9871 -7.9871 -7.9498 -7.9498 -7.9044 -7.9044 -7.8756 -7.8756 -7.4442 -7.4442 -7.2802 -7.2802 -7.2094 -7.2094 -7.1005 -7.1005 -6.9204 -6.9204 -6.8366 -6.8366 -6.6942 -6.6942 -6.5624 -6.5624 -5.2365 -5.2365 -5.0776 -5.0776 -4.9796 -4.9796 -4.9073 -4.9073 -2.9838 -2.9838 -2.9483 -2.9483 -1.2492 -1.2492 -1.2036 -1.2036 0.4749 0.4749 0.6154 0.6154 1.8715 1.8715 2.0690 2.0690 2.9773 2.9773 2.9962 2.9962 3.9579 3.9579 4.0365 4.0365 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 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 = 0.2000-0.2029-0.0159 ( 9063 PWs) bands (ev): -24.0336 -24.0336 -24.0280 -24.0280 -23.9824 -23.9824 -23.9778 -23.9778 -17.3162 -17.3162 -17.3096 -17.3096 -16.9315 -16.9315 -16.9263 -16.9263 -8.0108 -8.0108 -7.9277 -7.9277 -7.8597 -7.8597 -7.8383 -7.8383 -7.3232 -7.3232 -7.2140 -7.2140 -7.0860 -7.0860 -6.9811 -6.9811 -6.9312 -6.9312 -6.7819 -6.7819 -6.6205 -6.6205 -6.5706 -6.5706 -5.3083 -5.3083 -5.1862 -5.1862 -5.0585 -5.0585 -4.9858 -4.9858 -3.0520 -3.0520 -2.9966 -2.9966 -1.3333 -1.3333 -1.3091 -1.3091 0.3465 0.3465 0.4267 0.4267 2.1009 2.1009 2.2029 2.2029 3.0270 3.0270 3.0656 3.0656 3.7436 3.7436 3.7731 3.7731 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 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 = 0.2000-0.2029 0.1733 ( 9053 PWs) bands (ev): -24.0328 -24.0328 -24.0289 -24.0289 -23.9817 -23.9817 -23.9783 -23.9783 -17.3154 -17.3154 -17.3103 -17.3103 -16.9314 -16.9314 -16.9263 -16.9263 -8.0025 -8.0025 -7.9360 -7.9360 -7.8575 -7.8575 -7.8419 -7.8419 -7.3432 -7.3432 -7.1568 -7.1568 -7.1100 -7.1100 -7.0136 -7.0136 -6.8965 -6.8965 -6.7934 -6.7934 -6.6213 -6.6213 -6.5771 -6.5771 -5.3026 -5.3026 -5.1500 -5.1500 -5.0539 -5.0539 -5.0287 -5.0287 -3.0357 -3.0357 -3.0128 -3.0128 -1.3402 -1.3402 -1.3017 -1.3017 0.3624 0.3624 0.4077 0.4077 2.1208 2.1208 2.1845 2.1845 3.0439 3.0439 3.0588 3.0588 3.7075 3.7075 3.7754 3.7754 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 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 = 0.2000-0.2029-0.2051 ( 9065 PWs) bands (ev): -24.0317 -24.0317 -24.0301 -24.0301 -23.9805 -23.9805 -23.9794 -23.9794 -17.3154 -17.3154 -17.3104 -17.3104 -16.9314 -16.9314 -16.9264 -16.9264 -7.9787 -7.9787 -7.9619 -7.9619 -7.8517 -7.8517 -7.8456 -7.8456 -7.3393 -7.3393 -7.2155 -7.2155 -7.0454 -7.0454 -7.0142 -7.0142 -6.8745 -6.8745 -6.8091 -6.8091 -6.6607 -6.6607 -6.5556 -6.5556 -5.2467 -5.2467 -5.2045 -5.2045 -5.0741 -5.0741 -5.0082 -5.0082 -3.0409 -3.0409 -3.0071 -3.0071 -1.3333 -1.3333 -1.3075 -1.3075 0.3385 0.3385 0.4295 0.4295 2.1126 2.1126 2.1978 2.1978 3.0261 3.0261 3.0708 3.0708 3.7139 3.7139 3.7624 3.7624 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 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 0.0820-0.0318 ( 9074 PWs) bands (ev): -24.0355 -24.0355 -24.0306 -24.0306 -23.9820 -23.9820 -23.9783 -23.9783 -17.3352 -17.3352 -17.3293 -17.3293 -16.9154 -16.9154 -16.9149 -16.9149 -8.0060 -8.0060 -7.9336 -7.9336 -7.8783 -7.8783 -7.8436 -7.8436 -7.3014 -7.3014 -7.2424 -7.2424 -6.9632 -6.9632 -6.9253 -6.9253 -6.8517 -6.8517 -6.7769 -6.7769 -6.5726 -6.5726 -6.4993 -6.4993 -5.3623 -5.3623 -5.2120 -5.2120 -5.1387 -5.1387 -5.0154 -5.0154 -2.9996 -2.9996 -2.9511 -2.9511 -1.3818 -1.3818 -1.3175 -1.3175 0.2518 0.2518 0.2714 0.2714 2.1070 2.1070 2.2029 2.2029 3.1379 3.1379 3.2472 3.2472 3.6573 3.6573 3.7047 3.7047 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 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 0.0820 0.1574 ( 9067 PWs) bands (ev): -24.0357 -24.0357 -24.0303 -24.0303 -23.9827 -23.9827 -23.9778 -23.9778 -17.3337 -17.3337 -17.3307 -17.3307 -16.9152 -16.9152 -16.9151 -16.9151 -8.0098 -8.0098 -7.9288 -7.9288 -7.8906 -7.8906 -7.8340 -7.8340 -7.3189 -7.3189 -7.1888 -7.1888 -7.0048 -7.0048 -6.9267 -6.9267 -6.8596 -6.8596 -6.7612 -6.7612 -6.5746 -6.5746 -6.4985 -6.4985 -5.3762 -5.3762 -5.1997 -5.1997 -5.0940 -5.0940 -5.0558 -5.0558 -2.9840 -2.9840 -2.9679 -2.9679 -1.3529 -1.3529 -1.3460 -1.3460 0.2138 0.2138 0.3066 0.3066 2.1427 2.1427 2.1599 2.1599 3.1885 3.1885 3.2281 3.2281 3.5875 3.5875 3.7280 3.7280 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 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 0.0820-0.2211 ( 9072 PWs) bands (ev): -24.0334 -24.0334 -24.0329 -24.0329 -23.9806 -23.9806 -23.9795 -23.9795 -17.3337 -17.3337 -17.3308 -17.3308 -16.9153 -16.9153 -16.9150 -16.9150 -7.9744 -7.9744 -7.9656 -7.9656 -7.8739 -7.8739 -7.8513 -7.8513 -7.3442 -7.3442 -7.1337 -7.1337 -7.0380 -7.0380 -6.9636 -6.9636 -6.7750 -6.7750 -6.7628 -6.7628 -6.6438 -6.6438 -6.4736 -6.4736 -5.2968 -5.2968 -5.2686 -5.2686 -5.1226 -5.1226 -5.0354 -5.0354 -2.9916 -2.9916 -2.9590 -2.9590 -1.3781 -1.3781 -1.3206 -1.3206 0.2027 0.2027 0.3151 0.3151 2.1179 2.1179 2.1958 2.1958 3.1695 3.1695 3.2344 3.2344 3.6087 3.6087 3.6766 3.6766 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 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 0.3669-0.0477 ( 9085 PWs) bands (ev): -24.0244 -24.0244 -24.0219 -24.0219 -23.9884 -23.9884 -23.9869 -23.9869 -17.3065 -17.3065 -17.2978 -17.2978 -16.9447 -16.9447 -16.9358 -16.9358 -7.9931 -7.9931 -7.9433 -7.9433 -7.9179 -7.9179 -7.8729 -7.8729 -7.3869 -7.3869 -7.2568 -7.2568 -7.0945 -7.0945 -6.9569 -6.9569 -6.8886 -6.8886 -6.7528 -6.7528 -6.6585 -6.6585 -6.5249 -6.5249 -5.2835 -5.2835 -5.1910 -5.1910 -5.0531 -5.0531 -4.9279 -4.9279 -2.9369 -2.9369 -2.8893 -2.8893 -1.2916 -1.2916 -1.2583 -1.2583 0.2841 0.2841 0.4222 0.4222 1.9392 1.9392 2.1036 2.1036 3.1274 3.1274 3.1836 3.1836 3.7462 3.7462 3.8346 3.8346 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 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 0.3669 0.1415 ( 9080 PWs) bands (ev): -24.0250 -24.0250 -24.0211 -24.0211 -23.9895 -23.9895 -23.9860 -23.9860 -17.3060 -17.3060 -17.2982 -17.2982 -16.9446 -16.9446 -16.9358 -16.9358 -8.0117 -8.0117 -7.9327 -7.9327 -7.9172 -7.9172 -7.8663 -7.8663 -7.3676 -7.3676 -7.2647 -7.2647 -7.0647 -7.0647 -6.9960 -6.9960 -6.9087 -6.9087 -6.7741 -6.7741 -6.5962 -6.5962 -6.5489 -6.5489 -5.3065 -5.3065 -5.1596 -5.1596 -5.0258 -5.0258 -4.9619 -4.9619 -2.9232 -2.9232 -2.9037 -2.9037 -1.3010 -1.3010 -1.2509 -1.2509 0.3201 0.3201 0.3879 0.3879 1.9606 1.9606 2.0734 2.0734 3.1545 3.1545 3.1813 3.1813 3.7583 3.7583 3.8015 3.8015 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 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 0.3669-0.2370 ( 9077 PWs) bands (ev): -24.0239 -24.0239 -24.0224 -24.0224 -23.9887 -23.9887 -23.9867 -23.9867 -17.3060 -17.3060 -17.2982 -17.2982 -16.9446 -16.9446 -16.9358 -16.9358 -7.9892 -7.9892 -7.9474 -7.9474 -7.9057 -7.9057 -7.8874 -7.8874 -7.4079 -7.4079 -7.1997 -7.1997 -7.0852 -7.0852 -7.0057 -7.0057 -6.8621 -6.8621 -6.8012 -6.8012 -6.6534 -6.6534 -6.5045 -6.5045 -5.2796 -5.2796 -5.1776 -5.1776 -5.0352 -5.0352 -4.9617 -4.9617 -2.9302 -2.9302 -2.8957 -2.8957 -1.3016 -1.3016 -1.2477 -1.2477 0.2785 0.2785 0.4254 0.4254 1.9473 1.9473 2.0939 2.0939 3.1347 3.1347 3.1952 3.1952 3.7212 3.7212 3.8206 3.8206 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 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 = 0.2000-0.7726 0.0159 ( 9095 PWs) bands (ev): -24.0089 -24.0089 -24.0076 -24.0076 -23.9991 -23.9991 -23.9984 -23.9984 -17.2613 -17.2613 -17.2510 -17.2510 -16.9834 -16.9834 -16.9715 -16.9715 -7.9883 -7.9883 -7.9507 -7.9507 -7.9261 -7.9261 -7.8900 -7.8900 -7.4508 -7.4508 -7.3091 -7.3091 -7.2361 -7.2361 -7.0634 -7.0634 -6.9658 -6.9658 -6.7336 -6.7336 -6.6957 -6.6957 -6.5866 -6.5866 -5.2178 -5.2178 -5.1535 -5.1535 -4.9501 -4.9501 -4.8504 -4.8504 -2.9515 -2.9515 -2.8946 -2.8946 -1.2516 -1.2516 -1.1743 -1.1743 0.4342 0.4342 0.6356 0.6356 1.8380 1.8380 2.0297 2.0297 2.9822 2.9822 3.0341 3.0341 3.9499 3.9499 4.1077 4.1077 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 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 = 0.2000-0.7726 0.2051 ( 9083 PWs) bands (ev): -24.0087 -24.0087 -24.0078 -24.0078 -23.9990 -23.9990 -23.9984 -23.9984 -17.2612 -17.2612 -17.2511 -17.2511 -16.9833 -16.9833 -16.9716 -16.9716 -7.9880 -7.9880 -7.9630 -7.9630 -7.9135 -7.9135 -7.8949 -7.8949 -7.3983 -7.3983 -7.3348 -7.3348 -7.2297 -7.2297 -7.1499 -7.1499 -6.8794 -6.8794 -6.7913 -6.7913 -6.6604 -6.6604 -6.5969 -6.5969 -5.2122 -5.2122 -5.1244 -5.1244 -4.9499 -4.9499 -4.8836 -4.8836 -2.9369 -2.9369 -2.9098 -2.9098 -1.2412 -1.2412 -1.1831 -1.1831 0.4877 0.4877 0.5848 0.5848 1.8610 1.8610 1.9989 1.9989 2.9858 2.9858 3.0302 3.0302 3.9827 3.9827 4.0515 4.0515 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 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 = 0.2000-0.7726-0.1733 ( 9092 PWs) bands (ev): -24.0087 -24.0087 -24.0078 -24.0078 -23.9991 -23.9991 -23.9983 -23.9983 -17.2612 -17.2612 -17.2511 -17.2511 -16.9832 -16.9832 -16.9716 -16.9716 -8.0009 -8.0009 -7.9318 -7.9318 -7.9174 -7.9174 -7.9056 -7.9056 -7.4411 -7.4411 -7.3176 -7.3176 -7.2189 -7.2189 -7.1024 -7.1024 -6.9142 -6.9142 -6.8157 -6.8157 -6.6566 -6.6566 -6.5768 -6.5768 -5.2229 -5.2229 -5.1153 -5.1153 -4.9405 -4.9405 -4.8928 -4.8928 -2.9398 -2.9398 -2.9067 -2.9067 -1.2274 -1.2274 -1.1965 -1.1965 0.4780 0.4780 0.5932 0.5932 1.8530 1.8530 2.0079 2.0079 2.9993 2.9993 3.0181 3.0181 3.9757 3.9757 4.0549 4.0549 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 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 = 0.2000-0.4877-0.0000 ( 9087 PWs) bands (ev): -24.0202 -24.0202 -24.0168 -24.0168 -23.9899 -23.9899 -23.9870 -23.9870 -17.2660 -17.2660 -17.2635 -17.2635 -16.9700 -16.9700 -16.9671 -16.9671 -8.0135 -8.0135 -7.9212 -7.9212 -7.8936 -7.8936 -7.8658 -7.8658 -7.3805 -7.3805 -7.3538 -7.3538 -7.1606 -7.1606 -7.0782 -7.0782 -7.0342 -7.0342 -6.7484 -6.7484 -6.6738 -6.6738 -6.6136 -6.6136 -5.2114 -5.2114 -5.1792 -5.1792 -4.9334 -4.9334 -4.8986 -4.8986 -3.0238 -3.0238 -2.9660 -2.9660 -1.2896 -1.2896 -1.1807 -1.1807 0.4503 0.4503 0.6412 0.6412 1.9749 1.9749 2.0855 2.0855 2.9034 2.9034 2.9825 2.9825 3.9293 3.9293 4.0645 4.0645 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 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 = 0.2000-0.4877 0.1892 ( 9085 PWs) bands (ev): -24.0194 -24.0194 -24.0177 -24.0177 -23.9891 -23.9891 -23.9877 -23.9877 -17.2654 -17.2654 -17.2641 -17.2641 -16.9693 -16.9693 -16.9678 -16.9678 -7.9927 -7.9927 -7.9471 -7.9471 -7.8865 -7.8865 -7.8723 -7.8723 -7.3599 -7.3599 -7.3394 -7.3394 -7.1785 -7.1785 -7.1642 -7.1642 -6.9203 -6.9203 -6.8058 -6.8058 -6.6527 -6.6527 -6.6229 -6.6229 -5.1857 -5.1857 -5.1526 -5.1526 -4.9553 -4.9553 -4.9268 -4.9268 -3.0090 -3.0090 -2.9799 -2.9799 -1.2616 -1.2616 -1.2071 -1.2071 0.4983 0.4983 0.5938 0.5938 1.9988 1.9988 2.0543 2.0543 2.9236 2.9236 2.9655 2.9655 3.9505 3.9505 4.0169 4.0169 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 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 = 0.2000-0.4877-0.1892 ( 9085 PWs) bands (ev): -24.0194 -24.0194 -24.0177 -24.0177 -23.9891 -23.9891 -23.9877 -23.9877 -17.2654 -17.2654 -17.2641 -17.2641 -16.9693 -16.9693 -16.9678 -16.9678 -7.9927 -7.9927 -7.9471 -7.9471 -7.8865 -7.8865 -7.8723 -7.8723 -7.3599 -7.3599 -7.3394 -7.3394 -7.1785 -7.1785 -7.1642 -7.1642 -6.9203 -6.9203 -6.8058 -6.8058 -6.6527 -6.6527 -6.6229 -6.6229 -5.1857 -5.1857 -5.1527 -5.1527 -4.9553 -4.9553 -4.9268 -4.9268 -3.0090 -3.0090 -2.9799 -2.9799 -1.2616 -1.2616 -1.2071 -1.2071 0.4983 0.4983 0.5938 0.5938 1.9988 1.9988 2.0543 2.0543 2.9236 2.9236 2.9655 2.9655 3.9505 3.9505 4.0169 4.0169 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 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 = 0.4000-0.4057-0.0318 ( 9075 PWs) bands (ev): -24.0171 -24.0171 -24.0143 -24.0143 -23.9925 -23.9925 -23.9902 -23.9902 -17.2693 -17.2693 -17.2533 -17.2533 -16.9811 -16.9811 -16.9631 -16.9631 -7.9960 -7.9960 -7.9423 -7.9423 -7.9038 -7.9038 -7.8769 -7.8769 -7.4211 -7.4211 -7.2995 -7.2995 -7.2183 -7.2183 -7.1039 -7.1039 -6.9544 -6.9544 -6.7487 -6.7487 -6.7020 -6.7020 -6.5951 -6.5951 -5.2393 -5.2393 -5.1270 -5.1270 -4.9658 -4.9658 -4.8687 -4.8687 -2.9943 -2.9943 -2.9382 -2.9382 -1.2797 -1.2797 -1.1752 -1.1752 0.4410 0.4410 0.6494 0.6494 1.8650 1.8650 2.0820 2.0820 2.9502 2.9502 3.0192 3.0192 3.9394 3.9394 4.0837 4.0837 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 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 = 0.4000-0.4057 0.1574 ( 9078 PWs) bands (ev): -24.0164 -24.0164 -24.0150 -24.0150 -23.9918 -23.9918 -23.9907 -23.9907 -17.2692 -17.2692 -17.2534 -17.2534 -16.9810 -16.9810 -16.9632 -16.9632 -8.0093 -8.0093 -7.9217 -7.9217 -7.8996 -7.8996 -7.8846 -7.8846 -7.4307 -7.4307 -7.3204 -7.3204 -7.1720 -7.1720 -7.0944 -7.0944 -6.9688 -6.9688 -6.8198 -6.8198 -6.6648 -6.6648 -6.5773 -6.5773 -5.2538 -5.2538 -5.0646 -5.0646 -4.9722 -4.9722 -4.9112 -4.9112 -2.9800 -2.9800 -2.9528 -2.9528 -1.2698 -1.2698 -1.1836 -1.1836 0.4938 0.4938 0.5985 0.5985 1.8733 1.8733 2.0660 2.0660 2.9529 2.9529 3.0187 3.0187 3.9689 3.9689 4.0274 4.0274 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 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 = 0.4000-0.4057-0.2211 ( 9087 PWs) bands (ev): -24.0165 -24.0165 -24.0150 -24.0150 -23.9919 -23.9919 -23.9906 -23.9906 -17.2692 -17.2692 -17.2534 -17.2534 -16.9811 -16.9811 -16.9632 -16.9632 -7.9871 -7.9871 -7.9498 -7.9498 -7.9044 -7.9044 -7.8756 -7.8756 -7.4442 -7.4442 -7.2802 -7.2802 -7.2094 -7.2094 -7.1005 -7.1005 -6.9204 -6.9204 -6.8366 -6.8366 -6.6942 -6.6942 -6.5624 -6.5624 -5.2365 -5.2365 -5.0776 -5.0776 -4.9796 -4.9796 -4.9073 -4.9073 -2.9838 -2.9838 -2.9482 -2.9482 -1.2492 -1.2492 -1.2036 -1.2036 0.4750 0.4750 0.6154 0.6154 1.8716 1.8716 2.0689 2.0689 2.9773 2.9773 2.9962 2.9962 3.9579 3.9579 4.0365 4.0365 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 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 = 0.4000-0.1208-0.0477 ( 9085 PWs) bands (ev): -24.0244 -24.0244 -24.0219 -24.0219 -23.9884 -23.9884 -23.9869 -23.9869 -17.3065 -17.3065 -17.2977 -17.2977 -16.9446 -16.9446 -16.9358 -16.9358 -7.9932 -7.9932 -7.9433 -7.9433 -7.9179 -7.9179 -7.8729 -7.8729 -7.3869 -7.3869 -7.2569 -7.2569 -7.0945 -7.0945 -6.9569 -6.9569 -6.8886 -6.8886 -6.7527 -6.7527 -6.6585 -6.6585 -6.5249 -6.5249 -5.2836 -5.2836 -5.1910 -5.1910 -5.0531 -5.0531 -4.9279 -4.9279 -2.9369 -2.9369 -2.8893 -2.8893 -1.2917 -1.2917 -1.2583 -1.2583 0.2841 0.2841 0.4222 0.4222 1.9392 1.9392 2.1035 2.1035 3.1274 3.1274 3.1836 3.1836 3.7462 3.7462 3.8346 3.8346 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 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 = 0.4000-0.1208 0.1415 ( 9080 PWs) bands (ev): -24.0250 -24.0250 -24.0211 -24.0211 -23.9895 -23.9895 -23.9860 -23.9860 -17.3061 -17.3061 -17.2981 -17.2981 -16.9446 -16.9446 -16.9358 -16.9358 -8.0117 -8.0117 -7.9327 -7.9327 -7.9172 -7.9172 -7.8663 -7.8663 -7.3676 -7.3676 -7.2647 -7.2647 -7.0647 -7.0647 -6.9961 -6.9961 -6.9087 -6.9087 -6.7740 -6.7740 -6.5962 -6.5962 -6.5489 -6.5489 -5.3065 -5.3065 -5.1596 -5.1596 -5.0258 -5.0258 -4.9619 -4.9619 -2.9232 -2.9232 -2.9037 -2.9037 -1.3010 -1.3010 -1.2509 -1.2509 0.3201 0.3201 0.3879 0.3879 1.9606 1.9606 2.0734 2.0734 3.1546 3.1546 3.1813 3.1813 3.7583 3.7583 3.8015 3.8015 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 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 = 0.4000-0.1208-0.2370 ( 9077 PWs) bands (ev): -24.0239 -24.0239 -24.0224 -24.0224 -23.9887 -23.9887 -23.9867 -23.9867 -17.3060 -17.3060 -17.2982 -17.2982 -16.9446 -16.9446 -16.9358 -16.9358 -7.9892 -7.9892 -7.9474 -7.9474 -7.9057 -7.9057 -7.8874 -7.8874 -7.4079 -7.4079 -7.1997 -7.1997 -7.0852 -7.0852 -7.0057 -7.0057 -6.8621 -6.8621 -6.8012 -6.8012 -6.6533 -6.6533 -6.5045 -6.5045 -5.2796 -5.2796 -5.1776 -5.1776 -5.0352 -5.0352 -4.9617 -4.9617 -2.9302 -2.9302 -2.8956 -2.8956 -1.3016 -1.3016 -1.2477 -1.2477 0.2785 0.2785 0.4253 0.4253 1.9474 1.9474 2.0939 2.0939 3.1347 3.1347 3.1952 3.1952 3.7212 3.7212 3.8206 3.8206 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 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 0.1640-0.0636 ( 9086 PWs) bands (ev): -24.0238 -24.0238 -24.0232 -24.0232 -23.9906 -23.9906 -23.9886 -23.9886 -17.3226 -17.3226 -17.3170 -17.3170 -16.9287 -16.9287 -16.9278 -16.9278 -7.9869 -7.9869 -7.9461 -7.9461 -7.9343 -7.9343 -7.9045 -7.9045 -7.3670 -7.3670 -7.2551 -7.2551 -7.0164 -7.0164 -6.9095 -6.9095 -6.7841 -6.7841 -6.7370 -6.7370 -6.6388 -6.6388 -6.4439 -6.4439 -5.3200 -5.3200 -5.2460 -5.2460 -5.0954 -5.0954 -4.9671 -4.9671 -2.8534 -2.8534 -2.8196 -2.8196 -1.3184 -1.3184 -1.2563 -1.2563 0.1636 0.1636 0.2782 0.2782 1.9474 1.9474 2.0828 2.0828 3.2620 3.2620 3.3644 3.3644 3.6435 3.6435 3.7266 3.7266 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 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 0.1640 0.1256 ( 9075 PWs) bands (ev): -24.0248 -24.0248 -24.0222 -24.0222 -23.9906 -23.9906 -23.9887 -23.9887 -17.3212 -17.3212 -17.3184 -17.3184 -16.9284 -16.9284 -16.9280 -16.9280 -8.0116 -8.0116 -7.9709 -7.9709 -7.9104 -7.9104 -7.8755 -7.8755 -7.3174 -7.3174 -7.3103 -7.3103 -6.9612 -6.9612 -6.9105 -6.9105 -6.8485 -6.8485 -6.7929 -6.7929 -6.5177 -6.5177 -6.4986 -6.4986 -5.3370 -5.3370 -5.2466 -5.2466 -5.0491 -5.0491 -4.9923 -4.9923 -2.8437 -2.8437 -2.8314 -2.8314 -1.2952 -1.2952 -1.2807 -1.2807 0.2171 0.2171 0.2242 0.2242 1.9808 1.9808 2.0313 2.0313 3.3235 3.3235 3.3599 3.3599 3.6638 3.6638 3.6918 3.6918 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 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 0.1640-0.2529 ( 9060 PWs) bands (ev): -24.0250 -24.0250 -24.0218 -24.0218 -23.9916 -23.9916 -23.9878 -23.9878 -17.3212 -17.3212 -17.3184 -17.3184 -16.9285 -16.9285 -16.9279 -16.9279 -7.9938 -7.9938 -7.9722 -7.9722 -7.9159 -7.9159 -7.8895 -7.8895 -7.3659 -7.3659 -7.2443 -7.2443 -6.9928 -6.9928 -6.9248 -6.9248 -6.8188 -6.8188 -6.7650 -6.7650 -6.5946 -6.5946 -6.4484 -6.4484 -5.2957 -5.2957 -5.2797 -5.2797 -5.0605 -5.0605 -4.9893 -4.9893 -2.8476 -2.8476 -2.8264 -2.8264 -1.3111 -1.3111 -1.2638 -1.2638 0.1592 0.1592 0.2808 0.2808 1.9680 1.9680 2.0502 2.0502 3.3100 3.3100 3.3641 3.3641 3.6177 3.6177 3.7160 3.7160 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 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 = 0.4000-0.9754 0.0000 ( 9115 PWs) bands (ev): -24.0166 -24.0166 -24.0149 -24.0149 -23.9965 -23.9965 -23.9936 -23.9936 -17.2973 -17.2973 -17.2931 -17.2931 -16.9477 -16.9477 -16.9473 -16.9473 -7.9715 -7.9715 -7.9625 -7.9625 -7.9343 -7.9343 -7.9173 -7.9173 -7.4131 -7.4131 -7.2654 -7.2654 -7.1268 -7.1268 -6.9426 -6.9426 -6.8625 -6.8625 -6.7406 -6.7406 -6.6670 -6.6670 -6.5025 -6.5025 -5.2545 -5.2545 -5.2197 -5.2197 -5.0294 -5.0294 -4.9061 -4.9061 -2.8636 -2.8636 -2.8204 -2.8204 -1.2574 -1.2574 -1.2363 -1.2363 0.2600 0.2600 0.4129 0.4129 1.8752 1.8752 2.0290 2.0290 3.1732 3.1732 3.2343 3.2343 3.7383 3.7383 3.8652 3.8652 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 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 = 0.4000-0.9754 0.1892 ( 9084 PWs) bands (ev): -24.0162 -24.0162 -24.0153 -24.0153 -23.9957 -23.9957 -23.9943 -23.9943 -17.2962 -17.2962 -17.2941 -17.2941 -16.9476 -16.9476 -16.9473 -16.9473 -7.9929 -7.9929 -7.9833 -7.9833 -7.9101 -7.9101 -7.8975 -7.8975 -7.3787 -7.3787 -7.3045 -7.3045 -7.0911 -7.0911 -6.9938 -6.9938 -6.8453 -6.8453 -6.7807 -6.7807 -6.6018 -6.6018 -6.5296 -6.5296 -5.2479 -5.2479 -5.2236 -5.2236 -4.9993 -4.9993 -4.9351 -4.9351 -2.8531 -2.8531 -2.8316 -2.8316 -1.2534 -1.2534 -1.2429 -1.2429 0.2995 0.2995 0.3762 0.3762 1.9089 1.9089 1.9851 1.9851 3.1983 3.1983 3.2365 3.2365 3.7619 3.7619 3.8237 3.8237 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 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 = 0.4000-0.9754-0.1892 ( 9084 PWs) bands (ev): -24.0162 -24.0162 -24.0153 -24.0153 -23.9957 -23.9957 -23.9943 -23.9943 -17.2962 -17.2962 -17.2941 -17.2941 -16.9475 -16.9475 -16.9474 -16.9474 -7.9929 -7.9929 -7.9834 -7.9834 -7.9101 -7.9101 -7.8975 -7.8975 -7.3787 -7.3787 -7.3045 -7.3045 -7.0911 -7.0911 -6.9938 -6.9938 -6.8454 -6.8454 -6.7806 -6.7806 -6.6018 -6.6018 -6.5296 -6.5296 -5.2479 -5.2479 -5.2236 -5.2236 -4.9993 -4.9993 -4.9351 -4.9351 -2.8531 -2.8531 -2.8316 -2.8316 -1.2534 -1.2534 -1.2429 -1.2429 0.2995 0.2995 0.3762 0.3762 1.9089 1.9089 1.9851 1.9851 3.1984 3.1984 3.2364 3.2364 3.7619 3.7619 3.8236 3.8236 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 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 = 0.4000-0.6906-0.0159 ( 9095 PWs) bands (ev): -24.0089 -24.0089 -24.0076 -24.0076 -23.9991 -23.9991 -23.9984 -23.9984 -17.2613 -17.2613 -17.2510 -17.2510 -16.9834 -16.9834 -16.9716 -16.9716 -7.9883 -7.9883 -7.9507 -7.9507 -7.9261 -7.9261 -7.8900 -7.8900 -7.4508 -7.4508 -7.3091 -7.3091 -7.2361 -7.2361 -7.0634 -7.0634 -6.9658 -6.9658 -6.7336 -6.7336 -6.6957 -6.6957 -6.5866 -6.5866 -5.2178 -5.2178 -5.1535 -5.1535 -4.9501 -4.9501 -4.8504 -4.8504 -2.9515 -2.9515 -2.8946 -2.8946 -1.2516 -1.2516 -1.1743 -1.1743 0.4342 0.4342 0.6356 0.6356 1.8380 1.8380 2.0296 2.0296 2.9822 2.9822 3.0341 3.0341 3.9499 3.9499 4.1077 4.1077 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 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 = 0.4000-0.6906 0.1733 ( 9092 PWs) bands (ev): -24.0087 -24.0087 -24.0078 -24.0078 -23.9991 -23.9991 -23.9983 -23.9983 -17.2613 -17.2613 -17.2510 -17.2510 -16.9832 -16.9832 -16.9717 -16.9717 -8.0009 -8.0009 -7.9318 -7.9318 -7.9174 -7.9174 -7.9056 -7.9056 -7.4411 -7.4411 -7.3176 -7.3176 -7.2189 -7.2189 -7.1024 -7.1024 -6.9142 -6.9142 -6.8157 -6.8157 -6.6566 -6.6566 -6.5768 -6.5768 -5.2230 -5.2230 -5.1152 -5.1152 -4.9405 -4.9405 -4.8928 -4.8928 -2.9398 -2.9398 -2.9066 -2.9066 -1.2274 -1.2274 -1.1965 -1.1965 0.4780 0.4780 0.5932 0.5932 1.8530 1.8530 2.0079 2.0079 2.9993 2.9993 3.0181 3.0181 3.9757 3.9757 4.0550 4.0550 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 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 = 0.4000-0.6906-0.2051 ( 9083 PWs) bands (ev): -24.0087 -24.0087 -24.0078 -24.0078 -23.9991 -23.9991 -23.9984 -23.9984 -17.2613 -17.2613 -17.2510 -17.2510 -16.9832 -16.9832 -16.9717 -16.9717 -7.9880 -7.9880 -7.9630 -7.9630 -7.9135 -7.9135 -7.8949 -7.8949 -7.3982 -7.3982 -7.3348 -7.3348 -7.2297 -7.2297 -7.1499 -7.1499 -6.8794 -6.8794 -6.7913 -6.7913 -6.6604 -6.6604 -6.5969 -6.5969 -5.2123 -5.2123 -5.1243 -5.1243 -4.9498 -4.9498 -4.8836 -4.8836 -2.9369 -2.9369 -2.9097 -2.9097 -1.2412 -1.2412 -1.1831 -1.1831 0.4877 0.4877 0.5848 0.5848 1.8610 1.8610 1.9989 1.9989 2.9858 2.9858 3.0302 3.0302 3.9827 3.9827 4.0515 4.0515 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 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 1.4909 ev ! total energy = -211.18252042 Ry Harris-Foulkes estimate = -211.18252043 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.43653284 Ry hartree contribution = 101.28015854 Ry xc contribution = -66.25954824 Ry ewald contribution = -77.76659788 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file BH2CO.save init_run : 5.47s CPU 5.62s WALL ( 1 calls) electrons : 140.77s CPU 143.20s WALL ( 1 calls) Called by init_run: wfcinit : 4.55s CPU 4.65s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 123.35s CPU 125.07s WALL ( 13 calls) sum_band : 16.93s CPU 17.19s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.09s WALL ( 14 calls) newd : 0.28s CPU 0.28s WALL ( 14 calls) mix_rho : 0.06s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.22s WALL ( 1026 calls) cegterg : 121.86s CPU 123.14s WALL ( 494 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.54s WALL ( 494 calls) addusdens : 0.24s CPU 0.23s WALL ( 13 calls) Called by *egterg: h_psi : 88.98s CPU 90.31s WALL ( 2007 calls) s_psi : 2.41s CPU 2.32s WALL ( 2007 calls) g_psi : 0.09s CPU 0.09s WALL ( 1475 calls) cdiaghg : 24.95s CPU 25.08s WALL ( 1969 calls) cegterg:over : 3.70s CPU 3.73s WALL ( 1475 calls) cegterg:upda : 2.53s CPU 2.46s WALL ( 1475 calls) cegterg:last : 0.96s CPU 0.90s WALL ( 494 calls) cdiaghg:chol : 1.08s CPU 1.12s WALL ( 1969 calls) cdiaghg:inve : 0.71s CPU 0.71s WALL ( 1969 calls) cdiaghg:para : 1.37s CPU 1.40s WALL ( 3938 calls) Called by h_psi: h_psi:vloc : 82.58s CPU 83.69s WALL ( 2007 calls) h_psi:vnl : 6.23s CPU 6.45s WALL ( 2007 calls) add_vuspsi : 2.45s CPU 2.58s WALL ( 2007 calls) General routines calbec : 4.99s CPU 5.13s WALL ( 2501 calls) fft : 0.23s CPU 0.22s WALL ( 418 calls) ffts : 0.04s CPU 0.04s WALL ( 108 calls) fftw : 92.71s CPU 94.04s WALL ( 471712 calls) interpolate : 0.10s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 51.74s CPU 52.70s WALL ( 472238 calls) PWSCF : 2m32.82s CPU 2m38.01s WALL This run was terminated on: 6:11:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=