Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 9:45 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 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 52 30 8 4368 1896 281 Max 53 31 9 4380 1924 289 Sum 3745 2169 611 315025 137357 20463 bravais-lattice index = 14 lattice parameter (alat) = 12.4798 a.u. unit-cell volume = 3155.8124 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 12.479750 celldm(2)= 0.926560 celldm(3)= 1.824803 celldm(4)= 0.278991 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 0.926560 0.000000 ) a(3) = ( 0.000000 0.509104 1.752347 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.079261 -0.313554 ) b(3) = ( 0.000000 0.000000 0.570663 ) 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 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) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1902211), wk = 0.0416667 k( 3) = ( 0.0000000 0.2698153 -0.0783886), wk = 0.0416667 k( 4) = ( 0.0000000 0.2698153 0.1118325), wk = 0.0416667 k( 5) = ( 0.0000000 0.2698153 -0.2686097), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5396307 0.1567772), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5396307 0.3469983), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.1902211), wk = 0.0416667 k( 10) = ( 0.2500000 0.2698153 -0.0783886), wk = 0.0416667 k( 11) = ( 0.2500000 0.2698153 0.1118325), wk = 0.0416667 k( 12) = ( 0.2500000 0.2698153 -0.2686097), wk = 0.0416667 k( 13) = ( 0.2500000 -0.5396307 0.1567772), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5396307 0.3469983), wk = 0.0416667 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.1902211), wk = 0.0416667 k( 17) = ( -0.5000000 0.2698153 -0.0783886), wk = 0.0416667 k( 18) = ( -0.5000000 0.2698153 0.1118325), wk = 0.0416667 k( 19) = ( -0.5000000 0.2698153 -0.2686097), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5396307 0.1567772), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5396307 0.3469983), wk = 0.0416667 k( 22) = ( 0.2500000 -0.0000000 -0.1902211), wk = 0.0416667 k( 23) = ( 0.2500000 -0.2698153 0.0783886), wk = 0.0416667 k( 24) = ( 0.2500000 -0.2698153 -0.1118325), wk = 0.0416667 k( 25) = ( 0.2500000 -0.2698153 0.2686097), wk = 0.0416667 k( 26) = ( 0.2500000 0.5396307 -0.3469983), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 22) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 24) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 26) = ( 0.2500000 0.5000000 -0.3333333), wk = 0.0416667 Dense grid: 315025 G-vectors FFT dimensions: ( 72, 72, 135) Smooth grid: 137357 G-vectors FFT dimensions: ( 60, 54, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 496, 82) NL pseudopotentials 0.67 Mb ( 248, 176) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4376) G-vector shells 0.03 Mb ( 4263) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.48 Mb ( 496, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.44 Mb ( 176, 2, 82) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 67.99979, renormalised to 68.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 39.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 18.1 secs total energy = -308.82680260 Ry Harris-Foulkes estimate = -312.15821479 Ry estimated scf accuracy < 4.53891384 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-03, avg # of iterations = 4.1 total cpu time spent up to now is 35.8 secs total energy = -309.81343487 Ry Harris-Foulkes estimate = -316.92706926 Ry estimated scf accuracy < 22.59853291 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-03, avg # of iterations = 5.9 total cpu time spent up to now is 50.9 secs total energy = -311.14784985 Ry Harris-Foulkes estimate = -311.55969794 Ry estimated scf accuracy < 4.73805419 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-03, avg # of iterations = 1.3 total cpu time spent up to now is 59.8 secs total energy = -311.23411082 Ry Harris-Foulkes estimate = -311.29778499 Ry estimated scf accuracy < 0.89819147 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 4.0 total cpu time spent up to now is 71.8 secs total energy = -311.30402394 Ry Harris-Foulkes estimate = -311.37981366 Ry estimated scf accuracy < 0.46437616 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 2.3 total cpu time spent up to now is 81.3 secs total energy = -311.40688576 Ry Harris-Foulkes estimate = -311.45785306 Ry estimated scf accuracy < 0.93981091 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 90.1 secs total energy = -311.35439684 Ry Harris-Foulkes estimate = -311.43165725 Ry estimated scf accuracy < 1.06452580 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 99.0 secs total energy = -311.37138432 Ry Harris-Foulkes estimate = -311.38255022 Ry estimated scf accuracy < 0.14867685 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 107.9 secs total energy = -311.38787334 Ry Harris-Foulkes estimate = -311.38886975 Ry estimated scf accuracy < 0.42312358 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 116.6 secs total energy = -311.39244598 Ry Harris-Foulkes estimate = -311.39828718 Ry estimated scf accuracy < 0.77423764 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 125.5 secs total energy = -311.33312081 Ry Harris-Foulkes estimate = -311.39530363 Ry estimated scf accuracy < 0.78138406 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 134.7 secs total energy = -311.37394681 Ry Harris-Foulkes estimate = -311.38943438 Ry estimated scf accuracy < 0.36799866 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 143.5 secs total energy = -311.37814938 Ry Harris-Foulkes estimate = -311.37854277 Ry estimated scf accuracy < 0.08280581 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 152.4 secs total energy = -311.37685976 Ry Harris-Foulkes estimate = -311.37875864 Ry estimated scf accuracy < 0.08791790 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 161.4 secs total energy = -311.37652650 Ry Harris-Foulkes estimate = -311.37750230 Ry estimated scf accuracy < 0.03553687 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 170.3 secs total energy = -311.37652846 Ry Harris-Foulkes estimate = -311.37687858 Ry estimated scf accuracy < 0.00768901 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 1.0 total cpu time spent up to now is 179.0 secs total energy = -311.37674287 Ry Harris-Foulkes estimate = -311.37675056 Ry estimated scf accuracy < 0.00020948 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-07, avg # of iterations = 5.2 total cpu time spent up to now is 195.7 secs total energy = -311.37683372 Ry Harris-Foulkes estimate = -311.37685041 Ry estimated scf accuracy < 0.00058962 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 204.9 secs total energy = -311.37683854 Ry Harris-Foulkes estimate = -311.37683879 Ry estimated scf accuracy < 0.00011702 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 1.0 total cpu time spent up to now is 213.8 secs total energy = -311.37682489 Ry Harris-Foulkes estimate = -311.37684834 Ry estimated scf accuracy < 0.00037462 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 1.0 total cpu time spent up to now is 223.3 secs total energy = -311.37683456 Ry Harris-Foulkes estimate = -311.37683522 Ry estimated scf accuracy < 0.00000250 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 4.0 total cpu time spent up to now is 239.1 secs total energy = -311.37683584 Ry Harris-Foulkes estimate = -311.37683638 Ry estimated scf accuracy < 0.00000383 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 248.1 secs total energy = -311.37683574 Ry Harris-Foulkes estimate = -311.37683595 Ry estimated scf accuracy < 0.00000163 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.2 total cpu time spent up to now is 258.0 secs total energy = -311.37683578 Ry Harris-Foulkes estimate = -311.37683584 Ry estimated scf accuracy < 0.00000054 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-10, avg # of iterations = 4.2 total cpu time spent up to now is 269.8 secs total energy = -311.37683583 Ry Harris-Foulkes estimate = -311.37683585 Ry estimated scf accuracy < 0.00000014 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 4.2 total cpu time spent up to now is 283.5 secs total energy = -311.37683587 Ry Harris-Foulkes estimate = -311.37683587 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-11, avg # of iterations = 3.3 total cpu time spent up to now is 294.9 secs total energy = -311.37683587 Ry Harris-Foulkes estimate = -311.37683587 Ry estimated scf accuracy < 0.00000001 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 1.2 total cpu time spent up to now is 304.3 secs total energy = -311.37683587 Ry Harris-Foulkes estimate = -311.37683587 Ry estimated scf accuracy < 0.00000003 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 2.1 total cpu time spent up to now is 314.9 secs total energy = -311.37683587 Ry Harris-Foulkes estimate = -311.37683587 Ry estimated scf accuracy < 0.00000012 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 1.0 total cpu time spent up to now is 324.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17203 PWs) bands (ev): -23.7858 -23.7858 -23.7816 -23.7816 -23.0420 -23.0420 -23.0368 -23.0368 -21.8538 -21.8538 -21.8512 -21.8512 -21.5461 -21.5461 -21.5423 -21.5423 -14.3718 -14.3718 -14.3555 -14.3555 -10.9322 -10.9322 -10.9168 -10.9168 -9.3917 -9.3917 -9.3881 -9.3881 -9.3099 -9.3099 -9.2885 -9.2885 -8.5320 -8.5320 -8.4787 -8.4787 -8.3888 -8.3888 -8.3727 -8.3727 -7.0360 -7.0360 -7.0038 -7.0038 -5.8573 -5.8573 -5.8362 -5.8362 -5.6581 -5.6581 -5.5999 -5.5999 -5.5883 -5.5883 -5.5030 -5.5030 -5.2793 -5.2793 -5.2555 -5.2555 -5.0106 -5.0106 -4.7779 -4.7779 -4.7485 -4.7485 -4.6684 -4.6684 -4.6316 -4.6316 -4.5080 -4.5080 -4.3743 -4.3743 -4.3710 -4.3710 -1.9742 -1.9742 -1.9563 -1.9563 0.6197 0.6197 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 0.9999 0.9999 0.9993 0.9993 0.8032 0.8032 0.2139 0.2139 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 0.1902 ( 17189 PWs) bands (ev): -23.7847 -23.7847 -23.7827 -23.7827 -23.0407 -23.0407 -23.0381 -23.0381 -21.8532 -21.8532 -21.8518 -21.8518 -21.5451 -21.5451 -21.5432 -21.5432 -14.3678 -14.3678 -14.3596 -14.3596 -10.9283 -10.9283 -10.9206 -10.9206 -9.3909 -9.3909 -9.3891 -9.3891 -9.3047 -9.3047 -9.2940 -9.2940 -8.5186 -8.5186 -8.4920 -8.4920 -8.3848 -8.3848 -8.3767 -8.3767 -7.0280 -7.0280 -7.0119 -7.0119 -5.8525 -5.8525 -5.8415 -5.8415 -5.6488 -5.6488 -5.6130 -5.6130 -5.5643 -5.5643 -5.5304 -5.5304 -5.2852 -5.2852 -5.2724 -5.2724 -4.9196 -4.9196 -4.7671 -4.7671 -4.7591 -4.7591 -4.7506 -4.7506 -4.6019 -4.6019 -4.5455 -4.5455 -4.3580 -4.3580 -4.3566 -4.3566 -1.9711 -1.9711 -1.9621 -1.9621 0.6241 0.6241 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 0.9998 0.9998 0.9997 0.9997 0.9994 0.9994 0.0299 0.0299 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2698-0.0784 ( 17208 PWs) bands (ev): -23.7853 -23.7853 -23.7812 -23.7812 -23.0420 -23.0420 -23.0369 -23.0369 -21.8552 -21.8552 -21.8525 -21.8525 -21.5450 -21.5450 -21.5413 -21.5413 -14.3719 -14.3719 -14.3564 -14.3564 -10.9340 -10.9340 -10.9162 -10.9162 -9.3928 -9.3928 -9.3841 -9.3841 -9.3182 -9.3182 -9.2859 -9.2859 -8.5280 -8.5280 -8.4800 -8.4800 -8.4050 -8.4050 -8.3855 -8.3855 -7.0333 -7.0333 -6.9959 -6.9959 -5.8582 -5.8582 -5.8569 -5.8569 -5.6323 -5.6323 -5.5626 -5.5626 -5.5290 -5.5290 -5.4956 -5.4956 -5.3058 -5.3058 -5.2799 -5.2799 -4.9466 -4.9466 -4.8381 -4.8381 -4.7967 -4.7967 -4.6752 -4.6752 -4.5731 -4.5731 -4.5531 -4.5531 -4.4112 -4.4112 -4.3060 -4.3060 -1.9580 -1.9580 -1.9454 -1.9454 0.6135 0.6141 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 0.8708 0.8708 0.0037 0.0037 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2698 0.1118 ( 17170 PWs) bands (ev): -23.7843 -23.7843 -23.7822 -23.7822 -23.0408 -23.0408 -23.0382 -23.0382 -21.8545 -21.8545 -21.8532 -21.8532 -21.5441 -21.5441 -21.5422 -21.5422 -14.3684 -14.3684 -14.3599 -14.3599 -10.9284 -10.9284 -10.9217 -10.9217 -9.3899 -9.3899 -9.3879 -9.3879 -9.3041 -9.3041 -9.2998 -9.2998 -8.5174 -8.5174 -8.4901 -8.4901 -8.3982 -8.3982 -8.3923 -8.3923 -7.0220 -7.0220 -7.0070 -7.0070 -5.8692 -5.8692 -5.8443 -5.8443 -5.6212 -5.6212 -5.5744 -5.5744 -5.5408 -5.5408 -5.5032 -5.5032 -5.2903 -5.2903 -5.2748 -5.2748 -4.9149 -4.9149 -4.8647 -4.8647 -4.7894 -4.7894 -4.6851 -4.6851 -4.6140 -4.6140 -4.5290 -4.5290 -4.3705 -4.3705 -4.3352 -4.3352 -1.9565 -1.9565 -1.9447 -1.9447 0.6140 0.6142 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 0.9328 0.9328 0.0696 0.0696 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2698-0.2686 ( 17175 PWs) bands (ev): -23.7843 -23.7843 -23.7823 -23.7823 -23.0407 -23.0407 -23.0382 -23.0382 -21.8546 -21.8546 -21.8531 -21.8531 -21.5441 -21.5441 -21.5422 -21.5422 -14.3676 -14.3676 -14.3607 -14.3607 -10.9306 -10.9306 -10.9195 -10.9195 -9.3935 -9.3935 -9.3828 -9.3828 -9.3167 -9.3167 -9.2886 -9.2886 -8.5140 -8.5140 -8.4934 -8.4934 -8.4021 -8.4021 -8.3886 -8.3886 -7.0256 -7.0256 -7.0032 -7.0032 -5.8696 -5.8696 -5.8440 -5.8440 -5.6026 -5.6026 -5.5746 -5.5746 -5.5415 -5.5415 -5.5295 -5.5295 -5.2896 -5.2896 -5.2789 -5.2789 -4.9164 -4.9164 -4.8653 -4.8653 -4.7237 -4.7237 -4.6939 -4.6939 -4.6337 -4.6337 -4.5408 -4.5408 -4.4255 -4.4255 -4.2907 -4.2907 -1.9525 -1.9525 -1.9516 -1.9516 0.6125 0.6160 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 0.9958 0.9958 0.9636 0.9636 0.2413 0.2413 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5396 0.1568 ( 17124 PWs) bands (ev): -23.7849 -23.7849 -23.7808 -23.7808 -23.0421 -23.0421 -23.0370 -23.0370 -21.8566 -21.8566 -21.8538 -21.8538 -21.5440 -21.5440 -21.5403 -21.5403 -14.3719 -14.3719 -14.3574 -14.3574 -10.9358 -10.9358 -10.9155 -10.9155 -9.3940 -9.3940 -9.3776 -9.3776 -9.3291 -9.3291 -9.2833 -9.2833 -8.5229 -8.5229 -8.4796 -8.4796 -8.4224 -8.4224 -8.3990 -8.3990 -7.0303 -7.0303 -6.9882 -6.9882 -5.8814 -5.8814 -5.8505 -5.8505 -5.5621 -5.5621 -5.5284 -5.5284 -5.5206 -5.5206 -5.5079 -5.5079 -5.3033 -5.3033 -5.2839 -5.2839 -4.9791 -4.9791 -4.8863 -4.8863 -4.7178 -4.7178 -4.6601 -4.6601 -4.6323 -4.6323 -4.5108 -4.5108 -4.4818 -4.4818 -4.2679 -4.2679 -1.9410 -1.9410 -1.9329 -1.9329 0.5983 0.6015 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 0.9935 0.9935 0.6891 0.6891 0.2227 0.2227 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 = 0.0000-0.5396 0.3470 ( 17156 PWs) bands (ev): -23.7839 -23.7839 -23.7819 -23.7819 -23.0408 -23.0408 -23.0383 -23.0383 -21.8559 -21.8559 -21.8545 -21.8545 -21.5430 -21.5430 -21.5412 -21.5412 -14.3683 -14.3683 -14.3610 -14.3610 -10.9307 -10.9307 -10.9206 -10.9206 -9.3911 -9.3911 -9.3834 -9.3834 -9.3163 -9.3163 -9.2939 -9.2939 -8.5118 -8.5118 -8.4902 -8.4902 -8.4166 -8.4166 -8.4049 -8.4049 -7.0200 -7.0200 -6.9989 -6.9989 -5.8738 -5.8738 -5.8583 -5.8583 -5.5711 -5.5711 -5.5564 -5.5564 -5.4981 -5.4981 -5.4809 -5.4809 -5.3080 -5.3080 -5.2968 -5.2968 -4.9251 -4.9251 -4.8738 -4.8738 -4.7703 -4.7703 -4.7372 -4.7372 -4.5986 -4.5986 -4.5372 -4.5372 -4.3890 -4.3890 -4.2992 -4.2992 -1.9379 -1.9379 -1.9339 -1.9339 0.5984 0.6002 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 0.9999 0.9999 0.9984 0.9984 0.0236 0.0236 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 17169 PWs) bands (ev): -23.7850 -23.7850 -23.7821 -23.7821 -23.0412 -23.0412 -23.0376 -23.0376 -21.8539 -21.8539 -21.8520 -21.8520 -21.5452 -21.5452 -21.5425 -21.5425 -14.3693 -14.3693 -14.3577 -14.3577 -10.9314 -10.9314 -10.9206 -10.9206 -9.3882 -9.3882 -9.3849 -9.3849 -9.3098 -9.3098 -9.2954 -9.2954 -8.5222 -8.5222 -8.4839 -8.4839 -8.3917 -8.3917 -8.3811 -8.3811 -7.0323 -7.0323 -7.0098 -7.0098 -5.8614 -5.8614 -5.8481 -5.8481 -5.6242 -5.6242 -5.5830 -5.5830 -5.5773 -5.5773 -5.4939 -5.4939 -5.2879 -5.2879 -5.2637 -5.2637 -4.9422 -4.9422 -4.8271 -4.8271 -4.8220 -4.8220 -4.6880 -4.6880 -4.5516 -4.5516 -4.4851 -4.4851 -4.4212 -4.4212 -4.3689 -4.3689 -1.9684 -1.9684 -1.9558 -1.9558 0.6123 0.6125 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 0.9450 0.9450 0.0008 0.0008 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 = 0.2500-0.0000 0.1902 ( 17178 PWs) bands (ev): -23.7843 -23.7843 -23.7828 -23.7828 -23.0403 -23.0403 -23.0385 -23.0385 -21.8534 -21.8534 -21.8525 -21.8525 -21.5446 -21.5446 -21.5432 -21.5432 -14.3664 -14.3664 -14.3606 -14.3606 -10.9287 -10.9287 -10.9233 -10.9233 -9.3873 -9.3873 -9.3856 -9.3856 -9.3064 -9.3064 -9.2992 -9.2992 -8.5123 -8.5123 -8.4932 -8.4932 -8.3892 -8.3892 -8.3839 -8.3839 -7.0266 -7.0266 -7.0154 -7.0154 -5.8581 -5.8581 -5.8510 -5.8510 -5.6167 -5.6167 -5.5916 -5.5916 -5.5605 -5.5605 -5.5185 -5.5185 -5.2869 -5.2869 -5.2701 -5.2701 -4.9147 -4.9147 -4.8654 -4.8654 -4.7609 -4.7609 -4.6686 -4.6686 -4.5945 -4.5945 -4.5456 -4.5456 -4.3790 -4.3790 -4.3626 -4.3626 -1.9665 -1.9665 -1.9602 -1.9602 0.6174 0.6197 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 0.9997 0.9997 0.8056 0.8056 0.0175 0.0175 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2698-0.0784 ( 17187 PWs) bands (ev): -23.7846 -23.7846 -23.7817 -23.7817 -23.0413 -23.0413 -23.0377 -23.0377 -21.8552 -21.8552 -21.8532 -21.8532 -21.5443 -21.5443 -21.5416 -21.5416 -14.3697 -14.3697 -14.3588 -14.3588 -10.9312 -10.9312 -10.9180 -10.9180 -9.3917 -9.3917 -9.3828 -9.3828 -9.3149 -9.3149 -9.2902 -9.2902 -8.5239 -8.5239 -8.4881 -8.4881 -8.4072 -8.4072 -8.3943 -8.3943 -7.0284 -7.0284 -7.0020 -7.0020 -5.8662 -5.8662 -5.8502 -5.8502 -5.6055 -5.6055 -5.5511 -5.5511 -5.5303 -5.5303 -5.5025 -5.5025 -5.2976 -5.2976 -5.2811 -5.2811 -4.9549 -4.9549 -4.8028 -4.8028 -4.7705 -4.7705 -4.6886 -4.6886 -4.5742 -4.5742 -4.5472 -4.5472 -4.4353 -4.4353 -4.3441 -4.3441 -1.9541 -1.9541 -1.9446 -1.9446 0.6056 0.6079 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 0.9999 0.9999 0.9473 0.9473 0.0040 0.0040 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2698 0.1118 ( 17180 PWs) bands (ev): -23.7839 -23.7839 -23.7824 -23.7824 -23.0404 -23.0404 -23.0386 -23.0386 -21.8547 -21.8547 -21.8537 -21.8537 -21.5437 -21.5437 -21.5423 -21.5423 -14.3673 -14.3673 -14.3613 -14.3613 -10.9277 -10.9277 -10.9216 -10.9216 -9.3901 -9.3901 -9.3850 -9.3850 -9.3071 -9.3071 -9.2978 -9.2978 -8.5166 -8.5166 -8.4945 -8.4945 -8.4030 -8.4030 -8.3992 -8.3992 -7.0204 -7.0204 -7.0099 -7.0099 -5.8688 -5.8688 -5.8474 -5.8474 -5.5993 -5.5993 -5.5563 -5.5563 -5.5486 -5.5486 -5.4886 -5.4886 -5.2993 -5.2993 -5.2773 -5.2773 -4.8901 -4.8901 -4.8714 -4.8714 -4.7792 -4.7792 -4.6954 -4.6954 -4.5813 -4.5813 -4.5149 -4.5149 -4.4247 -4.4247 -4.3600 -4.3600 -1.9530 -1.9530 -1.9441 -1.9441 0.6070 0.6077 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 0.9999 0.9999 0.9673 0.9673 0.0067 0.0067 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2698-0.2686 ( 17164 PWs) bands (ev): -23.7839 -23.7839 -23.7825 -23.7825 -23.0404 -23.0404 -23.0386 -23.0386 -21.8547 -21.8547 -21.8537 -21.8537 -21.5436 -21.5436 -21.5423 -21.5423 -14.3668 -14.3668 -14.3618 -14.3618 -10.9290 -10.9290 -10.9202 -10.9202 -9.3918 -9.3918 -9.3826 -9.3826 -9.3131 -9.3131 -9.2924 -9.2924 -8.5140 -8.5140 -8.4971 -8.4971 -8.4056 -8.4056 -8.3965 -8.3965 -7.0232 -7.0232 -7.0072 -7.0072 -5.8688 -5.8688 -5.8466 -5.8466 -5.5957 -5.5957 -5.5473 -5.5473 -5.5455 -5.5455 -5.5102 -5.5102 -5.2918 -5.2918 -5.2859 -5.2859 -4.9517 -4.9517 -4.7734 -4.7734 -4.7638 -4.7638 -4.6695 -4.6695 -4.6365 -4.6365 -4.5419 -4.5419 -4.4472 -4.4472 -4.3257 -4.3257 -1.9514 -1.9514 -1.9484 -1.9484 0.6083 0.6100 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 0.9999 0.9999 0.9998 0.9998 0.8151 0.8151 0.2814 0.2814 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5396 0.1568 ( 17158 PWs) bands (ev): -23.7842 -23.7842 -23.7813 -23.7813 -23.0413 -23.0413 -23.0377 -23.0377 -21.8564 -21.8564 -21.8544 -21.8544 -21.5434 -21.5434 -21.5408 -21.5408 -14.3702 -14.3702 -14.3599 -14.3599 -10.9304 -10.9304 -10.9161 -10.9161 -9.3938 -9.3938 -9.3821 -9.3821 -9.3188 -9.3188 -9.2864 -9.2864 -8.5234 -8.5234 -8.4919 -8.4919 -8.4237 -8.4237 -8.4083 -8.4083 -7.0247 -7.0247 -6.9948 -6.9948 -5.8717 -5.8717 -5.8488 -5.8488 -5.5563 -5.5563 -5.5476 -5.5476 -5.5132 -5.5132 -5.4875 -5.4875 -5.3096 -5.3096 -5.2968 -5.2968 -4.9164 -4.9164 -4.8383 -4.8383 -4.6968 -4.6968 -4.6758 -4.6758 -4.6512 -4.6512 -4.5242 -4.5242 -4.5043 -4.5043 -4.3203 -4.3203 -1.9389 -1.9389 -1.9330 -1.9330 0.5936 0.5969 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 0.9704 0.9704 0.8750 0.8750 0.5351 0.5351 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5396 0.3470 ( 17167 PWs) bands (ev): -23.7835 -23.7835 -23.7821 -23.7821 -23.0404 -23.0404 -23.0386 -23.0386 -21.8559 -21.8559 -21.8549 -21.8549 -21.5427 -21.5427 -21.5414 -21.5414 -14.3676 -14.3676 -14.3625 -14.3625 -10.9268 -10.9268 -10.9197 -10.9197 -9.3914 -9.3914 -9.3857 -9.3857 -9.3101 -9.3101 -9.2941 -9.2941 -8.5150 -8.5150 -8.4992 -8.4992 -8.4204 -8.4204 -8.4127 -8.4127 -7.0171 -7.0171 -7.0021 -7.0021 -5.8668 -5.8668 -5.8553 -5.8553 -5.5608 -5.5608 -5.5460 -5.5460 -5.5120 -5.5120 -5.4830 -5.4830 -5.3093 -5.3093 -5.2967 -5.2967 -4.8803 -4.8803 -4.8283 -4.8283 -4.7660 -4.7660 -4.7337 -4.7337 -4.5960 -4.5960 -4.5300 -4.5300 -4.4419 -4.4419 -4.3533 -4.3533 -1.9362 -1.9362 -1.9333 -1.9333 0.5942 0.5955 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 0.9998 0.9998 0.9980 0.9980 0.0196 0.0196 0.0002 0.0002 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 0.0000 ( 17148 PWs) bands (ev): -23.7835 -23.7835 -23.7834 -23.7834 -23.0394 -23.0394 -23.0394 -23.0394 -21.8535 -21.8535 -21.8534 -21.8534 -21.5436 -21.5436 -21.5436 -21.5436 -14.3634 -14.3634 -14.3633 -14.3633 -10.9275 -10.9275 -10.9275 -10.9275 -9.3828 -9.3828 -9.3828 -9.3828 -9.3064 -9.3064 -9.3064 -9.3064 -8.5007 -8.5007 -8.5006 -8.5006 -8.3920 -8.3920 -8.3919 -8.3919 -7.0222 -7.0222 -7.0221 -7.0221 -5.8624 -5.8624 -5.8624 -5.8624 -5.5860 -5.5860 -5.5860 -5.5860 -5.5157 -5.5157 -5.5157 -5.5157 -5.2847 -5.2847 -5.2847 -5.2847 -4.8898 -4.8898 -4.8898 -4.8898 -4.7696 -4.7696 -4.7696 -4.7696 -4.4914 -4.4914 -4.4914 -4.4914 -4.4119 -4.4119 -4.4119 -4.4119 -1.9589 -1.9589 -1.9588 -1.9588 0.6079 0.6079 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1902 ( 17166 PWs) bands (ev): -23.7835 -23.7835 -23.7834 -23.7834 -23.0394 -23.0394 -23.0394 -23.0394 -21.8535 -21.8535 -21.8534 -21.8534 -21.5436 -21.5436 -21.5436 -21.5436 -14.3634 -14.3634 -14.3633 -14.3633 -10.9275 -10.9275 -10.9275 -10.9275 -9.3827 -9.3827 -9.3826 -9.3826 -9.3067 -9.3067 -9.3066 -9.3066 -8.5001 -8.5001 -8.5000 -8.5000 -8.3924 -8.3924 -8.3924 -8.3924 -7.0221 -7.0221 -7.0220 -7.0220 -5.8618 -5.8618 -5.8611 -5.8611 -5.5757 -5.5757 -5.5750 -5.5750 -5.5348 -5.5348 -5.5336 -5.5336 -5.2776 -5.2776 -5.2739 -5.2739 -4.9269 -4.9269 -4.9249 -4.9249 -4.6956 -4.6956 -4.6914 -4.6914 -4.5586 -4.5586 -4.5578 -4.5578 -4.3891 -4.3891 -4.3850 -4.3850 -1.9600 -1.9600 -1.9599 -1.9599 0.6082 0.6083 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 0.9679 0.9679 0.9567 0.9567 0.0013 0.0013 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2698-0.0784 ( 17150 PWs) bands (ev): -23.7831 -23.7831 -23.7830 -23.7830 -23.0394 -23.0394 -23.0394 -23.0394 -21.8546 -21.8546 -21.8545 -21.8545 -21.5428 -21.5428 -21.5428 -21.5428 -14.3644 -14.3644 -14.3644 -14.3644 -10.9242 -10.9242 -10.9242 -10.9242 -9.3864 -9.3864 -9.3864 -9.3864 -9.3027 -9.3027 -9.3027 -9.3027 -8.5080 -8.5080 -8.5079 -8.5079 -8.4062 -8.4062 -8.4062 -8.4062 -7.0159 -7.0159 -7.0158 -7.0158 -5.8592 -5.8592 -5.8583 -5.8583 -5.5492 -5.5492 -5.5476 -5.5476 -5.5334 -5.5334 -5.5329 -5.5329 -5.2881 -5.2881 -5.2840 -5.2840 -4.8824 -4.8824 -4.8803 -4.8803 -4.7087 -4.7087 -4.7029 -4.7029 -4.5562 -4.5562 -4.5557 -4.5557 -4.4246 -4.4246 -4.4203 -4.4203 -1.9470 -1.9470 -1.9469 -1.9469 0.5999 0.5999 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 0.9875 0.9875 0.9810 0.9810 0.0011 0.0011 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2698 0.1118 ( 17200 PWs) bands (ev): -23.7831 -23.7831 -23.7830 -23.7830 -23.0395 -23.0395 -23.0394 -23.0394 -21.8546 -21.8546 -21.8545 -21.8545 -21.5428 -21.5428 -21.5428 -21.5428 -14.3644 -14.3644 -14.3644 -14.3644 -10.9242 -10.9242 -10.9242 -10.9242 -9.3865 -9.3865 -9.3864 -9.3864 -9.3027 -9.3027 -9.3026 -9.3026 -8.5073 -8.5073 -8.5071 -8.5071 -8.4070 -8.4070 -8.4070 -8.4070 -7.0158 -7.0158 -7.0157 -7.0157 -5.8597 -5.8597 -5.8592 -5.8592 -5.5654 -5.5654 -5.5653 -5.5653 -5.5104 -5.5104 -5.5091 -5.5091 -5.2945 -5.2945 -5.2921 -5.2921 -4.8505 -4.8505 -4.8502 -4.8502 -4.7639 -4.7639 -4.7627 -4.7627 -4.5104 -4.5104 -4.5084 -4.5084 -4.4414 -4.4414 -4.4411 -4.4411 -1.9465 -1.9465 -1.9461 -1.9461 0.5996 0.5997 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 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 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 0.2698-0.2686 ( 17158 PWs) bands (ev): -23.7831 -23.7831 -23.7830 -23.7830 -23.0395 -23.0395 -23.0394 -23.0394 -21.8546 -21.8546 -21.8545 -21.8545 -21.5428 -21.5428 -21.5428 -21.5428 -14.3644 -14.3644 -14.3644 -14.3644 -10.9242 -10.9242 -10.9242 -10.9242 -9.3864 -9.3864 -9.3864 -9.3864 -9.3028 -9.3028 -9.3027 -9.3027 -8.5073 -8.5073 -8.5072 -8.5072 -8.4068 -8.4068 -8.4068 -8.4068 -7.0160 -7.0160 -7.0159 -7.0159 -5.8586 -5.8586 -5.8582 -5.8582 -5.5687 -5.5687 -5.5679 -5.5679 -5.5070 -5.5070 -5.5070 -5.5070 -5.2969 -5.2969 -5.2950 -5.2950 -4.8767 -4.8767 -4.8743 -4.8743 -4.6961 -4.6961 -4.6920 -4.6920 -4.5844 -4.5844 -4.5833 -4.5833 -4.4100 -4.4100 -4.4068 -4.4068 -1.9478 -1.9478 -1.9476 -1.9476 0.6001 0.6003 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 0.9690 0.9690 0.9586 0.9586 0.0084 0.0084 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5396 0.1568 ( 17180 PWs) bands (ev): -23.7827 -23.7827 -23.7827 -23.7827 -23.0395 -23.0395 -23.0395 -23.0395 -21.8556 -21.8556 -21.8556 -21.8556 -21.5420 -21.5420 -21.5420 -21.5420 -14.3655 -14.3655 -14.3654 -14.3654 -10.9209 -10.9209 -10.9209 -10.9209 -9.3899 -9.3899 -9.3898 -9.3898 -9.2992 -9.2992 -9.2991 -9.2991 -8.5139 -8.5139 -8.5139 -8.5139 -8.4214 -8.4214 -8.4214 -8.4214 -7.0103 -7.0103 -7.0102 -7.0102 -5.8545 -5.8545 -5.8545 -5.8545 -5.5625 -5.5625 -5.5625 -5.5625 -5.4799 -5.4799 -5.4799 -5.4799 -5.3137 -5.3137 -5.3137 -5.3137 -4.7973 -4.7973 -4.7973 -4.7973 -4.7286 -4.7286 -4.7286 -4.7286 -4.5985 -4.5985 -4.5985 -4.5985 -4.4367 -4.4367 -4.4367 -4.4367 -1.9349 -1.9349 -1.9348 -1.9348 0.5913 0.5913 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 0.9971 0.9971 0.9971 0.9971 0.0234 0.0234 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5396 0.3470 ( 17186 PWs) bands (ev): -23.7827 -23.7827 -23.7827 -23.7827 -23.0395 -23.0395 -23.0395 -23.0395 -21.8556 -21.8556 -21.8556 -21.8556 -21.5420 -21.5420 -21.5420 -21.5420 -14.3655 -14.3655 -14.3654 -14.3654 -10.9209 -10.9209 -10.9209 -10.9209 -9.3899 -9.3899 -9.3898 -9.3898 -9.2992 -9.2992 -9.2991 -9.2991 -8.5131 -8.5131 -8.5130 -8.5130 -8.4225 -8.4225 -8.4224 -8.4224 -7.0098 -7.0098 -7.0097 -7.0097 -5.8565 -5.8565 -5.8556 -5.8556 -5.5530 -5.5530 -5.5520 -5.5520 -5.4944 -5.4944 -5.4937 -5.4937 -5.3065 -5.3065 -5.3031 -5.3031 -4.8202 -4.8202 -4.8181 -4.8181 -4.7304 -4.7304 -4.7237 -4.7237 -4.5559 -4.5559 -4.5533 -4.5533 -4.4658 -4.4658 -4.4628 -4.4628 -1.9338 -1.9338 -1.9334 -1.9334 0.5906 0.5907 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 0.9974 0.9974 0.9958 0.9958 0.0010 0.0010 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.1902 ( 17178 PWs) bands (ev): -23.7843 -23.7843 -23.7828 -23.7828 -23.0403 -23.0403 -23.0385 -23.0385 -21.8534 -21.8534 -21.8525 -21.8525 -21.5446 -21.5446 -21.5432 -21.5432 -14.3664 -14.3664 -14.3606 -14.3606 -10.9287 -10.9287 -10.9233 -10.9233 -9.3873 -9.3873 -9.3857 -9.3857 -9.3064 -9.3064 -9.2992 -9.2992 -8.5123 -8.5123 -8.4932 -8.4932 -8.3892 -8.3892 -8.3839 -8.3839 -7.0266 -7.0266 -7.0154 -7.0154 -5.8581 -5.8581 -5.8510 -5.8510 -5.6167 -5.6167 -5.5916 -5.5916 -5.5605 -5.5605 -5.5185 -5.5185 -5.2869 -5.2869 -5.2701 -5.2701 -4.9147 -4.9147 -4.8654 -4.8654 -4.7609 -4.7609 -4.6686 -4.6686 -4.5945 -4.5945 -4.5456 -4.5456 -4.3791 -4.3791 -4.3626 -4.3626 -1.9665 -1.9665 -1.9602 -1.9602 0.6164 0.6193 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 0.9997 0.9997 0.8056 0.8056 0.0175 0.0175 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2698 0.0784 ( 17187 PWs) bands (ev): -23.7846 -23.7846 -23.7817 -23.7817 -23.0413 -23.0413 -23.0377 -23.0377 -21.8552 -21.8552 -21.8532 -21.8532 -21.5443 -21.5443 -21.5416 -21.5416 -14.3697 -14.3697 -14.3588 -14.3588 -10.9312 -10.9312 -10.9180 -10.9180 -9.3917 -9.3917 -9.3828 -9.3828 -9.3149 -9.3149 -9.2902 -9.2902 -8.5239 -8.5239 -8.4881 -8.4881 -8.4072 -8.4072 -8.3943 -8.3943 -7.0284 -7.0284 -7.0020 -7.0020 -5.8663 -5.8663 -5.8502 -5.8502 -5.6055 -5.6055 -5.5511 -5.5511 -5.5303 -5.5303 -5.5025 -5.5025 -5.2976 -5.2976 -5.2811 -5.2811 -4.9549 -4.9549 -4.8028 -4.8028 -4.7705 -4.7705 -4.6886 -4.6886 -4.5742 -4.5742 -4.5472 -4.5472 -4.4353 -4.4353 -4.3441 -4.3441 -1.9541 -1.9541 -1.9446 -1.9446 0.6058 0.6087 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 0.9999 0.9999 0.9473 0.9473 0.0040 0.0040 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2698-0.1118 ( 17180 PWs) bands (ev): -23.7839 -23.7839 -23.7824 -23.7824 -23.0404 -23.0404 -23.0386 -23.0386 -21.8547 -21.8547 -21.8537 -21.8537 -21.5437 -21.5437 -21.5423 -21.5423 -14.3673 -14.3673 -14.3613 -14.3613 -10.9276 -10.9276 -10.9216 -10.9216 -9.3902 -9.3902 -9.3850 -9.3850 -9.3071 -9.3071 -9.2977 -9.2977 -8.5166 -8.5166 -8.4945 -8.4945 -8.4030 -8.4030 -8.3992 -8.3992 -7.0204 -7.0204 -7.0099 -7.0099 -5.8688 -5.8688 -5.8474 -5.8474 -5.5993 -5.5993 -5.5563 -5.5563 -5.5486 -5.5486 -5.4886 -5.4886 -5.2993 -5.2993 -5.2773 -5.2773 -4.8901 -4.8901 -4.8714 -4.8714 -4.7792 -4.7792 -4.6954 -4.6954 -4.5813 -4.5813 -4.5149 -4.5149 -4.4247 -4.4247 -4.3600 -4.3600 -1.9529 -1.9529 -1.9441 -1.9441 0.6038 0.6089 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 0.9999 0.9999 0.9673 0.9673 0.0067 0.0067 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2698 0.2686 ( 17164 PWs) bands (ev): -23.7839 -23.7839 -23.7825 -23.7825 -23.0404 -23.0404 -23.0386 -23.0386 -21.8547 -21.8547 -21.8537 -21.8537 -21.5436 -21.5436 -21.5423 -21.5423 -14.3668 -14.3668 -14.3618 -14.3618 -10.9290 -10.9290 -10.9202 -10.9202 -9.3918 -9.3918 -9.3826 -9.3826 -9.3132 -9.3132 -9.2924 -9.2924 -8.5140 -8.5140 -8.4971 -8.4971 -8.4056 -8.4056 -8.3965 -8.3965 -7.0232 -7.0232 -7.0072 -7.0072 -5.8688 -5.8688 -5.8466 -5.8466 -5.5957 -5.5957 -5.5473 -5.5473 -5.5455 -5.5455 -5.5102 -5.5102 -5.2918 -5.2918 -5.2859 -5.2859 -4.9517 -4.9517 -4.7735 -4.7735 -4.7639 -4.7639 -4.6694 -4.6694 -4.6365 -4.6365 -4.5419 -4.5419 -4.4472 -4.4472 -4.3257 -4.3257 -1.9514 -1.9514 -1.9484 -1.9484 0.6052 0.6090 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 0.9999 0.9999 0.9998 0.9998 0.8149 0.8149 0.2814 0.2814 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5396-0.3470 ( 17167 PWs) bands (ev): -23.7835 -23.7835 -23.7821 -23.7821 -23.0404 -23.0404 -23.0386 -23.0386 -21.8559 -21.8559 -21.8549 -21.8549 -21.5427 -21.5427 -21.5414 -21.5414 -14.3676 -14.3676 -14.3625 -14.3625 -10.9268 -10.9268 -10.9197 -10.9197 -9.3914 -9.3914 -9.3857 -9.3857 -9.3101 -9.3101 -9.2941 -9.2941 -8.5150 -8.5150 -8.4992 -8.4992 -8.4204 -8.4204 -8.4127 -8.4127 -7.0171 -7.0171 -7.0021 -7.0021 -5.8668 -5.8668 -5.8553 -5.8553 -5.5609 -5.5609 -5.5460 -5.5460 -5.5120 -5.5120 -5.4830 -5.4830 -5.3093 -5.3093 -5.2967 -5.2967 -4.8803 -4.8803 -4.8283 -4.8283 -4.7660 -4.7660 -4.7337 -4.7337 -4.5960 -4.5960 -4.5300 -4.5300 -4.4419 -4.4419 -4.3533 -4.3533 -1.9362 -1.9362 -1.9333 -1.9333 0.5939 0.5946 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 0.9998 0.9998 0.9980 0.9980 0.0195 0.0195 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -4.6493 ev ! total energy = -311.37683586 Ry Harris-Foulkes estimate = -311.37683587 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -361.96581352 Ry hartree contribution = 198.37207116 Ry xc contribution = -76.73472125 Ry ewald contribution = -71.04753978 Ry smearing contrib. (-TS) = -0.00083248 Ry convergence has been achieved in 30 iterations Writing output data file HCO2.save init_run : 5.51s CPU 5.65s WALL ( 1 calls) electrons : 314.14s CPU 317.49s WALL ( 1 calls) Called by init_run: wfcinit : 4.32s CPU 4.43s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 264.96s CPU 267.75s WALL ( 30 calls) sum_band : 47.38s CPU 47.87s WALL ( 30 calls) v_of_rho : 0.36s CPU 0.37s WALL ( 31 calls) v_h : 0.03s CPU 0.03s WALL ( 31 calls) v_xc : 0.34s CPU 0.34s WALL ( 31 calls) newd : 0.74s CPU 0.76s WALL ( 31 calls) mix_rho : 0.38s CPU 0.37s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.66s WALL ( 1586 calls) cegterg : 260.34s CPU 262.60s WALL ( 780 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.91s WALL ( 780 calls) addusdens : 0.75s CPU 0.75s WALL ( 30 calls) Called by *egterg: h_psi : 188.86s CPU 191.07s WALL ( 2419 calls) s_psi : 5.61s CPU 5.64s WALL ( 2419 calls) g_psi : 0.29s CPU 0.24s WALL ( 1613 calls) cdiaghg : 41.37s CPU 41.51s WALL ( 2393 calls) cegterg:over : 8.99s CPU 9.03s WALL ( 1613 calls) cegterg:upda : 6.32s CPU 6.32s WALL ( 1613 calls) cegterg:last : 3.01s CPU 2.95s WALL ( 780 calls) cdiaghg:chol : 1.85s CPU 1.80s WALL ( 2393 calls) cdiaghg:inve : 1.19s CPU 1.17s WALL ( 2393 calls) cdiaghg:para : 2.68s CPU 2.73s WALL ( 4786 calls) Called by h_psi: h_psi:vloc : 175.75s CPU 177.77s WALL ( 2419 calls) h_psi:vnl : 12.49s CPU 12.70s WALL ( 2419 calls) add_vuspsi : 5.00s CPU 5.14s WALL ( 2419 calls) General routines calbec : 10.85s CPU 10.88s WALL ( 3199 calls) fft : 1.06s CPU 1.02s WALL ( 945 calls) ffts : 0.18s CPU 0.17s WALL ( 244 calls) fftw : 208.08s CPU 210.30s WALL ( 708072 calls) interpolate : 0.49s CPU 0.47s WALL ( 244 calls) Parallel routines fft_scatter : 132.14s CPU 133.41s WALL ( 709261 calls) PWSCF : 5m28.53s CPU 5m35.53s WALL This run was terminated on: 6:15:20 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=