Program PWSCF v.5.4.0 starts on 22Mar2017 at 2:53:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 27 7 2425 1164 170 Max 46 28 8 2431 1188 180 Sum 3243 1997 557 174875 84715 12605 bravais-lattice index = 14 lattice parameter (alat) = 10.6770 a.u. unit-cell volume = 1774.8775 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 10.676952 celldm(2)= 1.104425 celldm(3)= 1.320354 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.104425 0.000000 ) a(3) = ( 0.000000 0.000000 1.320354 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.905449 -0.000000 ) b(3) = ( 0.000000 0.000000 0.757373 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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) F 7.00 18.99840 F( 1.00) Se 6.00 78.96000 Se( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5522124 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5522124 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,1,0] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2524576), wk = 0.0416667 k( 3) = ( 0.0000000 0.2263622 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2263622 0.2524576), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4527244 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4527244 0.2524576), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2524576), wk = 0.0833333 k( 9) = ( 0.2500000 0.2263622 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2263622 0.2524576), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4527244 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4527244 0.2524576), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2524576), wk = 0.0416667 k( 15) = ( -0.5000000 0.2263622 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2263622 0.2524576), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4527244 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4527244 0.2524576), 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 = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 174875 G-vectors FFT dimensions: ( 64, 72, 81) Smooth grid: 84715 G-vectors FFT dimensions: ( 50, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 312, 124) NL pseudopotentials 0.53 Mb ( 156, 224) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2431) G-vector shells 0.01 Mb ( 1238) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 312, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.85 Mb ( 224, 2, 124) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.99970, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 17.6 secs total energy = -600.22543177 Ry Harris-Foulkes estimate = -603.21140961 Ry estimated scf accuracy < 3.87340400 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 3.3 total cpu time spent up to now is 32.5 secs total energy = -600.28386557 Ry Harris-Foulkes estimate = -603.95350091 Ry estimated scf accuracy < 8.67837054 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 3.4 total cpu time spent up to now is 45.3 secs total energy = -602.04977999 Ry Harris-Foulkes estimate = -602.38448655 Ry estimated scf accuracy < 1.02930476 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-04, avg # of iterations = 1.2 total cpu time spent up to now is 54.0 secs total energy = -602.13532849 Ry Harris-Foulkes estimate = -602.16822818 Ry estimated scf accuracy < 0.09036635 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-05, avg # of iterations = 4.2 total cpu time spent up to now is 68.4 secs total energy = -602.17539163 Ry Harris-Foulkes estimate = -602.17889557 Ry estimated scf accuracy < 0.01472232 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 2.3 total cpu time spent up to now is 78.0 secs total energy = -602.17457125 Ry Harris-Foulkes estimate = -602.17692318 Ry estimated scf accuracy < 0.00803266 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-06, avg # of iterations = 3.0 total cpu time spent up to now is 89.1 secs total energy = -602.17559879 Ry Harris-Foulkes estimate = -602.17589184 Ry estimated scf accuracy < 0.00073860 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-07, avg # of iterations = 2.7 total cpu time spent up to now is 100.7 secs total energy = -602.17573676 Ry Harris-Foulkes estimate = -602.17574033 Ry estimated scf accuracy < 0.00001454 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 3.6 total cpu time spent up to now is 115.0 secs total energy = -602.17574420 Ry Harris-Foulkes estimate = -602.17574456 Ry estimated scf accuracy < 0.00000089 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-10, avg # of iterations = 2.7 total cpu time spent up to now is 125.7 secs total energy = -602.17574432 Ry Harris-Foulkes estimate = -602.17574434 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-11, avg # of iterations = 3.0 total cpu time spent up to now is 136.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10545 PWs) bands (ev): -23.4072 -23.4072 -23.3180 -23.3180 -23.2712 -23.2712 -23.2559 -23.2559 -21.9427 -21.9427 -21.9385 -21.9385 -21.9028 -21.9028 -21.8957 -21.8957 -17.8528 -17.8528 -17.6359 -17.6359 -17.5550 -17.5550 -17.3931 -17.3931 -10.4760 -10.4760 -10.2328 -10.2328 -9.7860 -9.7860 -9.5278 -9.5278 -5.6316 -5.6316 -5.5778 -5.5778 -5.4414 -5.4414 -5.2750 -5.2750 -5.1864 -5.1864 -5.0724 -5.0724 -4.8189 -4.8189 -4.5457 -4.5457 -4.0318 -4.0318 -3.9109 -3.9109 -3.8279 -3.8279 -3.7898 -3.7898 -3.0932 -3.0932 -3.0514 -3.0514 -2.8145 -2.8145 -2.6950 -2.6950 -2.5464 -2.5464 -2.5263 -2.5263 -2.2751 -2.2751 -2.2612 -2.2612 -1.9494 -1.9494 -1.8816 -1.8816 -1.8092 -1.8092 -1.8000 -1.8000 -1.4424 -1.4424 -1.2227 -1.2227 -1.1180 -1.1180 -0.9117 -0.9117 -0.6638 -0.6638 -0.3460 -0.3460 -0.2816 -0.2816 -0.2235 -0.2235 0.1492 0.1492 0.3172 0.3172 0.4002 0.4002 0.7008 0.7008 4.8840 4.8840 5.1514 5.1514 5.2431 5.2431 6.0822 6.0822 6.3415 6.3415 6.5421 6.5421 7.5064 7.5064 7.5176 7.5176 8.1165 8.1165 8.5710 8.5710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2525 ( 10604 PWs) bands (ev): -23.3956 -23.3954 -23.3304 -23.3302 -23.2678 -23.2676 -23.2597 -23.2595 -21.9410 -21.9409 -21.9401 -21.9400 -21.9053 -21.9053 -21.8930 -21.8929 -17.8421 -17.8420 -17.6459 -17.6457 -17.5574 -17.5574 -17.3910 -17.3910 -10.4350 -10.4348 -10.2773 -10.2770 -9.8495 -9.8494 -9.4622 -9.4620 -5.5851 -5.5682 -5.5216 -5.5101 -5.4808 -5.4680 -5.3033 -5.2887 -5.2694 -5.2476 -5.0006 -4.9780 -4.8163 -4.8125 -4.5631 -4.5583 -4.0175 -4.0066 -3.9813 -3.9763 -3.9044 -3.8838 -3.8074 -3.8065 -3.0854 -3.0811 -2.9484 -2.9483 -2.7617 -2.7565 -2.6504 -2.6494 -2.6486 -2.6431 -2.5913 -2.5876 -2.2890 -2.2890 -2.2538 -2.2529 -1.9441 -1.9417 -1.8796 -1.8789 -1.8489 -1.8461 -1.8218 -1.8205 -1.4877 -1.4843 -1.2080 -1.2037 -1.1120 -1.1048 -0.9520 -0.9463 -0.5871 -0.5833 -0.3490 -0.3482 -0.2535 -0.2483 -0.1967 -0.1942 0.1534 0.1555 0.3440 0.3452 0.3969 0.3977 0.6856 0.6865 4.9466 4.9568 5.1298 5.1499 5.2888 5.3014 5.9816 5.9952 6.1105 6.1509 6.5278 6.5708 7.4804 7.4860 7.4927 7.5012 8.1022 8.1034 8.6873 8.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2264-0.0000 ( 10573 PWs) bands (ev): -23.3881 -23.3881 -23.3089 -23.3089 -23.2920 -23.2920 -23.2650 -23.2650 -21.9349 -21.9349 -21.9334 -21.9334 -21.9082 -21.9082 -21.9018 -21.9018 -17.8118 -17.8118 -17.6024 -17.6024 -17.6011 -17.6011 -17.4305 -17.4305 -10.3836 -10.3836 -10.1308 -10.1308 -9.8980 -9.8980 -9.6335 -9.6335 -5.5722 -5.5722 -5.5269 -5.5269 -5.3800 -5.3800 -5.2877 -5.2877 -5.2198 -5.2198 -4.9853 -4.9853 -4.7422 -4.7422 -4.6448 -4.6448 -4.0304 -4.0304 -3.9472 -3.9472 -3.9162 -3.9162 -3.8688 -3.8688 -3.0642 -3.0642 -2.9279 -2.9279 -2.8625 -2.8625 -2.7049 -2.7049 -2.5131 -2.5131 -2.4860 -2.4860 -2.3177 -2.3177 -2.2999 -2.2999 -1.9927 -1.9927 -1.9308 -1.9308 -1.9099 -1.9099 -1.8700 -1.8700 -1.3297 -1.3297 -1.1274 -1.1274 -1.0786 -1.0786 -0.8775 -0.8775 -0.6569 -0.6569 -0.3454 -0.3454 -0.2055 -0.2055 -0.1737 -0.1737 0.0329 0.0329 0.2307 0.2307 0.3321 0.3321 0.5629 0.5629 5.1996 5.1996 5.3738 5.3738 5.4659 5.4659 6.0422 6.0422 6.2956 6.2956 6.6117 6.6117 7.3239 7.3239 7.3507 7.3507 8.0829 8.0829 8.5546 8.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2264 0.2525 ( 10578 PWs) bands (ev): -23.3773 -23.3771 -23.3203 -23.3202 -23.2859 -23.2858 -23.2714 -23.2712 -21.9360 -21.9359 -21.9324 -21.9323 -21.9106 -21.9106 -21.8991 -21.8990 -17.8029 -17.8028 -17.6105 -17.6103 -17.6017 -17.6017 -17.4303 -17.4303 -10.3514 -10.3512 -10.1667 -10.1665 -9.9388 -9.9388 -9.5926 -9.5925 -5.5590 -5.5507 -5.4896 -5.4790 -5.3990 -5.3898 -5.3431 -5.3330 -5.1526 -5.1369 -4.9853 -4.9681 -4.7655 -4.7630 -4.6123 -4.6095 -4.0906 -4.0829 -4.0468 -4.0427 -3.9441 -3.9259 -3.8376 -3.8327 -2.9879 -2.9875 -2.9157 -2.9131 -2.8029 -2.7977 -2.6771 -2.6738 -2.5969 -2.5939 -2.5353 -2.5331 -2.3320 -2.3315 -2.3144 -2.3127 -1.9896 -1.9893 -1.9336 -1.9309 -1.9225 -1.9201 -1.8855 -1.8849 -1.3974 -1.3966 -1.1441 -1.1426 -1.0520 -1.0503 -0.8633 -0.8631 -0.6050 -0.6030 -0.3468 -0.3447 -0.1669 -0.1586 -0.1548 -0.1541 0.0269 0.0313 0.2307 0.2308 0.3293 0.3306 0.5639 0.5640 5.2652 5.2664 5.3734 5.3942 5.4188 5.4621 5.9849 6.0009 6.1694 6.2000 6.5519 6.5860 7.2132 7.2135 7.4759 7.4785 7.9889 7.9893 8.6848 8.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4527 0.0000 ( 10554 PWs) bands (ev): -23.3409 -23.3409 -23.3409 -23.3409 -23.2869 -23.2869 -23.2869 -23.2869 -21.9209 -21.9209 -21.9209 -21.9209 -21.9175 -21.9175 -21.9175 -21.9175 -17.7094 -17.7094 -17.7094 -17.7094 -17.5180 -17.5180 -17.5180 -17.5180 -10.1503 -10.1503 -10.1503 -10.1503 -9.8840 -9.8840 -9.8840 -9.8840 -5.4570 -5.4570 -5.4570 -5.4570 -5.4029 -5.4029 -5.4029 -5.4029 -4.9413 -4.9413 -4.9413 -4.9413 -4.7850 -4.7850 -4.7850 -4.7850 -4.0097 -4.0097 -4.0097 -4.0097 -3.9698 -3.9698 -3.9698 -3.9698 -2.9730 -2.9730 -2.9730 -2.9730 -2.7489 -2.7489 -2.7489 -2.7489 -2.4245 -2.4245 -2.4245 -2.4245 -2.3905 -2.3905 -2.3905 -2.3905 -1.9959 -1.9959 -1.9959 -1.9959 -1.9737 -1.9737 -1.9737 -1.9737 -1.1863 -1.1863 -1.1863 -1.1863 -0.9060 -0.9060 -0.9060 -0.9060 -0.5122 -0.5122 -0.5122 -0.5122 -0.1001 -0.1001 -0.1001 -0.1001 0.0512 0.0512 0.0512 0.0512 0.3202 0.3202 0.3202 0.3202 5.6334 5.6334 5.6334 5.6334 5.8003 5.8003 5.8003 5.8003 6.6368 6.6368 6.6368 6.6368 6.8867 6.8867 6.8867 6.8867 8.3473 8.3473 8.3473 8.3473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4527 0.2525 ( 10600 PWs) bands (ev): -23.3322 -23.3322 -23.3320 -23.3320 -23.2961 -23.2961 -23.2959 -23.2959 -21.9238 -21.9238 -21.9237 -21.9237 -21.9146 -21.9146 -21.9145 -21.9145 -17.7050 -17.7050 -17.7048 -17.7048 -17.5223 -17.5223 -17.5222 -17.5222 -10.1482 -10.1482 -10.1479 -10.1479 -9.8892 -9.8892 -9.8888 -9.8888 -5.5020 -5.5020 -5.4910 -5.4910 -5.3483 -5.3483 -5.3411 -5.3411 -4.9007 -4.9007 -4.8745 -4.8745 -4.8155 -4.8155 -4.7843 -4.7843 -4.1629 -4.1629 -4.1427 -4.1427 -3.9089 -3.9089 -3.8916 -3.8916 -2.8923 -2.8923 -2.8883 -2.8883 -2.7640 -2.7640 -2.7585 -2.7585 -2.4694 -2.4694 -2.4653 -2.4653 -2.4154 -2.4154 -2.4124 -2.4124 -1.9988 -1.9988 -1.9907 -1.9907 -1.9832 -1.9832 -1.9781 -1.9781 -1.2523 -1.2523 -1.2512 -1.2512 -0.8282 -0.8282 -0.8264 -0.8264 -0.5105 -0.5105 -0.5093 -0.5093 -0.0880 -0.0880 -0.0763 -0.0763 0.0205 0.0205 0.0314 0.0314 0.3360 0.3360 0.3377 0.3377 5.5644 5.5644 5.5768 5.5768 5.8694 5.8694 5.8868 5.8868 6.5207 6.5207 6.5380 6.5380 6.9007 6.9007 6.9342 6.9342 8.3528 8.3528 8.3697 8.3697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 10604 PWs) bands (ev): -23.3866 -23.3864 -23.3141 -23.3141 -23.2765 -23.2764 -23.2750 -23.2749 -21.9434 -21.9432 -21.9407 -21.9406 -21.9001 -21.9000 -21.8955 -21.8952 -17.8263 -17.8261 -17.6738 -17.6736 -17.5303 -17.5301 -17.4151 -17.4150 -10.3628 -10.3609 -10.1912 -10.1902 -9.8480 -9.8462 -9.6661 -9.6646 -5.5944 -5.5875 -5.5556 -5.5519 -5.4407 -5.4239 -5.3421 -5.3007 -5.2441 -5.2385 -5.1341 -5.1316 -4.5399 -4.5258 -4.4635 -4.4546 -4.0568 -4.0353 -4.0269 -4.0071 -3.9066 -3.8931 -3.7955 -3.7635 -3.0148 -3.0111 -2.9890 -2.9888 -2.7870 -2.7816 -2.6982 -2.6936 -2.5449 -2.5448 -2.4749 -2.4732 -2.3123 -2.3116 -2.3017 -2.2997 -2.0152 -1.9984 -1.9658 -1.9627 -1.9493 -1.9426 -1.9153 -1.9075 -1.4305 -1.4193 -1.3017 -1.3006 -0.9879 -0.9796 -0.7995 -0.7875 -0.7055 -0.6871 -0.2964 -0.2922 -0.2910 -0.2830 -0.2362 -0.2316 0.1967 0.2009 0.3488 0.3547 0.3604 0.3634 0.5547 0.5655 5.0725 5.1314 5.3399 5.3978 5.4152 5.4799 5.9282 5.9583 6.3038 6.3132 6.6900 6.6940 7.2469 7.2808 7.4784 7.4854 7.8325 7.8533 8.5211 8.5691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2525 ( 10587 PWs) bands (ev): -23.3774 -23.3772 -23.3232 -23.3231 -23.2801 -23.2800 -23.2717 -23.2716 -21.9428 -21.9426 -21.9418 -21.9414 -21.9019 -21.9018 -21.8934 -21.8932 -17.8183 -17.8182 -17.6803 -17.6801 -17.5323 -17.5320 -17.4142 -17.4139 -10.3261 -10.3244 -10.2313 -10.2301 -9.9041 -9.9029 -9.6030 -9.6011 -5.6012 -5.5644 -5.5352 -5.5310 -5.4906 -5.4605 -5.3737 -5.3554 -5.2300 -5.2212 -5.1284 -5.0970 -4.5336 -4.5119 -4.4450 -4.4434 -4.0866 -4.0658 -3.9752 -3.9625 -3.9141 -3.8905 -3.7856 -3.7601 -3.0401 -3.0352 -2.9154 -2.9136 -2.7604 -2.7539 -2.6681 -2.6626 -2.6018 -2.5974 -2.5367 -2.5349 -2.3211 -2.3183 -2.2923 -2.2892 -2.0559 -2.0412 -2.0063 -2.0028 -1.9488 -1.9434 -1.8883 -1.8843 -1.4736 -1.4580 -1.2861 -1.2807 -0.9781 -0.9719 -0.8550 -0.8416 -0.6443 -0.6291 -0.3245 -0.3141 -0.2704 -0.2630 -0.1939 -0.1911 0.1975 0.2027 0.3534 0.3583 0.3734 0.3782 0.5459 0.5551 5.1522 5.2057 5.3512 5.3796 5.4649 5.5063 5.8318 5.8726 6.2610 6.3211 6.4891 6.5468 7.2423 7.2791 7.4478 7.4514 7.9304 7.9421 8.6530 8.7000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2264-0.0000 ( 10591 PWs) bands (ev): -23.3709 -23.3707 -23.3082 -23.3082 -23.2930 -23.2930 -23.2806 -23.2804 -21.9359 -21.9357 -21.9350 -21.9350 -21.9063 -21.9062 -21.9020 -21.9018 -17.7856 -17.7854 -17.6380 -17.6377 -17.5765 -17.5763 -17.4552 -17.4550 -10.2865 -10.2852 -10.1077 -10.1070 -9.9225 -9.9212 -9.7363 -9.7352 -5.5561 -5.5517 -5.5088 -5.5065 -5.4032 -5.3795 -5.3360 -5.3076 -5.2054 -5.1981 -5.1055 -5.1004 -4.6624 -4.6448 -4.5800 -4.5792 -4.0652 -4.0650 -4.0290 -4.0144 -3.9033 -3.8849 -3.8766 -3.8643 -2.9952 -2.9926 -2.8861 -2.8845 -2.8205 -2.8158 -2.6861 -2.6837 -2.5240 -2.5239 -2.4603 -2.4587 -2.3487 -2.3486 -2.3307 -2.3291 -2.0410 -2.0327 -2.0040 -2.0026 -1.8653 -1.8592 -1.8558 -1.8516 -1.3606 -1.3524 -1.2056 -1.1996 -1.0358 -1.0292 -0.8135 -0.8080 -0.6614 -0.6605 -0.2874 -0.2776 -0.2728 -0.2667 -0.1370 -0.1320 0.0786 0.0821 0.2540 0.2589 0.2739 0.2774 0.4808 0.4889 5.2962 5.3354 5.3911 5.4132 5.6226 5.6326 5.9149 5.9357 6.3201 6.3222 6.6853 6.6893 7.0438 7.0669 7.1913 7.2068 8.0341 8.0449 8.5852 8.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2264 0.2525 ( 10595 PWs) bands (ev): -23.3625 -23.3623 -23.3166 -23.3164 -23.2901 -23.2899 -23.2839 -23.2837 -21.9371 -21.9369 -21.9343 -21.9340 -21.9081 -21.9081 -21.9001 -21.8999 -17.7789 -17.7788 -17.6434 -17.6433 -17.5769 -17.5767 -17.4554 -17.4552 -10.2564 -10.2552 -10.1408 -10.1400 -9.9593 -9.9584 -9.6951 -9.6937 -5.5901 -5.5597 -5.5067 -5.4838 -5.4245 -5.3912 -5.3666 -5.3558 -5.1639 -5.1471 -5.1282 -5.1089 -4.6268 -4.6005 -4.5782 -4.5633 -4.1293 -4.1179 -3.9820 -3.9677 -3.9190 -3.9011 -3.8299 -3.8153 -2.9548 -2.9515 -2.8925 -2.8901 -2.7857 -2.7803 -2.6759 -2.6714 -2.5692 -2.5665 -2.5029 -2.5010 -2.3582 -2.3555 -2.3399 -2.3367 -2.0579 -2.0544 -2.0186 -2.0107 -1.8781 -1.8736 -1.8619 -1.8567 -1.4007 -1.3880 -1.1821 -1.1730 -1.0513 -1.0458 -0.7771 -0.7708 -0.6707 -0.6609 -0.2726 -0.2679 -0.2586 -0.2540 -0.1187 -0.1129 0.0695 0.0745 0.2541 0.2587 0.2666 0.2701 0.4760 0.4835 5.3466 5.3727 5.4200 5.4645 5.5766 5.6082 5.8739 5.9027 6.2960 6.3380 6.5559 6.5973 6.9814 7.0089 7.2394 7.2464 8.0829 8.0919 8.7112 8.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4527 0.0000 ( 10598 PWs) bands (ev): -23.3325 -23.3325 -23.3324 -23.3324 -23.2942 -23.2942 -23.2941 -23.2941 -21.9209 -21.9209 -21.9209 -21.9209 -21.9185 -21.9185 -21.9184 -21.9184 -17.6838 -17.6838 -17.6837 -17.6837 -17.5487 -17.5487 -17.5485 -17.5485 -10.1033 -10.1033 -10.1033 -10.1033 -9.9153 -9.9153 -9.9151 -9.9151 -5.4584 -5.4584 -5.4478 -5.4478 -5.4025 -5.4025 -5.3909 -5.3909 -4.9666 -4.9666 -4.9586 -4.9586 -4.8937 -4.8937 -4.8870 -4.8870 -3.9952 -3.9952 -3.9892 -3.9892 -3.9579 -3.9579 -3.9534 -3.9534 -2.9197 -2.9197 -2.9183 -2.9183 -2.7380 -2.7380 -2.7365 -2.7365 -2.4440 -2.4440 -2.4435 -2.4435 -2.3992 -2.3992 -2.3991 -2.3991 -1.9359 -1.9359 -1.9285 -1.9285 -1.9252 -1.9252 -1.9200 -1.9200 -1.1763 -1.1763 -1.1715 -1.1715 -0.9876 -0.9876 -0.9760 -0.9760 -0.4481 -0.4481 -0.4397 -0.4397 -0.1502 -0.1502 -0.1449 -0.1449 0.0878 0.0878 0.0959 0.0959 0.2881 0.2881 0.2920 0.2920 5.5592 5.5592 5.5855 5.5855 5.7512 5.7512 5.7742 5.7742 6.6501 6.6501 6.6522 6.6522 6.7473 6.7473 6.7497 6.7497 8.4820 8.4820 8.5125 8.5125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 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6.8447 6.8447 8.5408 8.5408 8.5609 8.5609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 10616 PWs) bands (ev): -23.3379 -23.3379 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2264 0.0000 ( 10608 PWs) bands (ev): -23.3305 -23.3304 -23.3302 -23.3302 -23.2953 -23.2952 -23.2952 -23.2951 -21.9367 -21.9367 -21.9366 -21.9364 -21.9035 -21.9033 -21.9032 -21.9032 -17.7170 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2264 0.2525 ( 10608 PWs) bands (ev): -23.3288 -23.3287 -23.3286 -23.3285 -23.2968 -23.2968 -23.2968 -23.2966 -21.9371 -21.9371 -21.9368 -21.9367 -21.9034 -21.9034 -21.9032 -21.9032 -17.7162 -17.7158 -17.7152 -17.7148 -17.5169 -17.5165 -17.5159 -17.5153 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-5.4460 -4.9836 -4.9836 -4.9604 -4.9604 -4.9412 -4.9412 -4.9401 -4.9401 -3.9341 -3.9341 -3.9258 -3.9258 -3.9133 -3.9133 -3.9088 -3.9088 -2.8104 -2.8104 -2.8075 -2.8075 -2.7919 -2.7919 -2.7915 -2.7915 -2.4416 -2.4416 -2.4409 -2.4409 -2.4397 -2.4397 -2.4393 -2.4393 -1.8984 -1.8984 -1.8959 -1.8959 -1.8873 -1.8873 -1.8841 -1.8841 -1.1314 -1.1314 -1.1142 -1.1142 -1.0871 -1.0871 -1.0752 -1.0752 -0.2796 -0.2796 -0.2788 -0.2788 -0.2543 -0.2543 -0.2537 -0.2537 0.1463 0.1463 0.1578 0.1578 0.1695 0.1695 0.1747 0.1747 5.5433 5.5433 5.6333 5.6333 5.6347 5.6347 5.7069 5.7069 6.5867 6.5867 6.6186 6.6186 6.6509 6.6509 6.6962 6.6962 8.8211 8.8220 8.8909 8.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.8544 ev ! total energy = -602.17574434 Ry Harris-Foulkes estimate = -602.17574434 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -347.38475360 Ry hartree contribution = 224.27947086 Ry xc contribution = -132.03884093 Ry ewald contribution = -347.03162066 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SeOF2.save init_run : 7.84s CPU 4.25s WALL ( 1 calls) electrons : 200.19s CPU 131.27s WALL ( 1 calls) Called by init_run: wfcinit : 6.89s CPU 3.68s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 168.34s CPU 114.48s WALL ( 11 calls) sum_band : 30.60s CPU 16.12s WALL ( 11 calls) v_of_rho : 0.29s CPU 0.14s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.27s CPU 0.13s WALL ( 12 calls) newd : 0.60s CPU 0.31s WALL ( 12 calls) mix_rho : 0.21s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.16s WALL ( 414 calls) cegterg : 166.33s CPU 113.42s WALL ( 198 calls) Called by sum_band: sum_band:bec : 1.12s CPU 0.60s WALL ( 198 calls) addusdens : 0.44s CPU 0.24s WALL ( 11 calls) Called by *egterg: h_psi : 112.70s CPU 68.70s WALL ( 799 calls) s_psi : 5.08s CPU 3.20s WALL ( 799 calls) g_psi : 0.13s CPU 0.07s WALL ( 583 calls) cdiaghg : 37.15s CPU 32.21s WALL ( 781 calls) cegterg:over : 5.63s CPU 4.80s WALL ( 583 calls) cegterg:upda : 4.69s CPU 3.21s WALL ( 583 calls) cegterg:last : 1.06s CPU 1.10s WALL ( 198 calls) cdiaghg:chol : 1.32s CPU 1.16s WALL ( 781 calls) cdiaghg:inve : 0.83s CPU 0.82s WALL ( 781 calls) cdiaghg:para : 2.49s CPU 2.20s WALL ( 1562 calls) Called by h_psi: h_psi:vloc : 100.84s CPU 61.19s WALL ( 799 calls) h_psi:vnl : 11.60s CPU 7.36s WALL ( 799 calls) add_vuspsi : 5.46s CPU 3.39s WALL ( 799 calls) General routines calbec : 9.29s CPU 5.59s WALL ( 997 calls) fft : 0.92s CPU 0.48s WALL ( 356 calls) ffts : 0.11s CPU 0.06s WALL ( 92 calls) fftw : 120.61s CPU 71.23s WALL ( 311700 calls) interpolate : 0.28s CPU 0.15s WALL ( 92 calls) Parallel routines fft_scatter : 85.68s CPU 51.48s WALL ( 312148 calls) PWSCF : 3m36.25s CPU 2m25.02s WALL This run was terminated on: 2:56: 0 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=