Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 70 42 11 3177 1511 216 Max 71 43 12 3182 1530 222 Sum 5077 3091 851 228913 109513 15827 bravais-lattice index = 14 lattice parameter (alat) = 14.1295 a.u. unit-cell volume = 2292.9771 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 50.0000 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)= 14.129523 celldm(2)= 1.000000 celldm(3)= 0.832818 celldm(4)= 0.036951 celldm(5)= 0.036951 celldm(6)= 0.212599 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.212599 0.977140 0.000000 ) a(3) = ( 0.030774 0.024798 0.831880 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.217572 -0.030507 ) b(2) = ( 0.000000 1.023395 -0.030507 ) b(3) = ( 0.000000 0.000000 1.202097 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 PseudoPot. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3005241), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6010483), wk = 0.0277778 k( 4) = ( 0.0000000 0.3411317 -0.0101690), wk = 0.0555556 k( 5) = ( 0.0000000 0.3411317 0.2903551), wk = 0.0555556 k( 6) = ( 0.0000000 0.3411317 -0.6112173), wk = 0.0555556 k( 7) = ( 0.0000000 0.3411317 -0.3106931), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0725242 -0.0101690), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0725242 0.2903551), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0725242 -0.6112173), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0725242 -0.3106931), wk = 0.0555556 k( 12) = ( 0.3333333 0.2686076 -0.0203380), wk = 0.0555556 k( 13) = ( 0.3333333 0.2686076 0.2801862), wk = 0.0555556 k( 14) = ( 0.3333333 0.2686076 -0.6213863), wk = 0.0555556 k( 15) = ( 0.3333333 0.2686076 -0.3208621), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4136559 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4136559 0.3005241), wk = 0.0555556 k( 18) = ( 0.3333333 -0.4136559 -0.6010483), wk = 0.0555556 k( 19) = ( 0.3333333 -0.4136559 -0.3005241), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0555556 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0555556 Dense grid: 228913 G-vectors FFT dimensions: ( 81, 81, 72) Smooth grid: 109513 G-vectors FFT dimensions: ( 64, 64, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 390, 120) NL pseudopotentials 1.14 Mb ( 195, 384) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 3181) G-vector shells 0.02 Mb ( 3101) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 390, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.41 Mb ( 384, 2, 120) Arrays for rho mixing 0.80 Mb ( 6561, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 99.99878, renormalised to 100.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 87.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 1.1 total cpu time spent up to now is 35.9 secs total energy = -548.04372684 Ry Harris-Foulkes estimate = -548.43415561 Ry estimated scf accuracy < 0.67375547 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 3.1 total cpu time spent up to now is 50.1 secs total energy = -548.14271509 Ry Harris-Foulkes estimate = -548.34378330 Ry estimated scf accuracy < 0.36899232 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-04, avg # of iterations = 3.5 total cpu time spent up to now is 63.1 secs total energy = -548.23660974 Ry Harris-Foulkes estimate = -548.24672955 Ry estimated scf accuracy < 0.02389999 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 6.1 total cpu time spent up to now is 78.0 secs total energy = -548.24114400 Ry Harris-Foulkes estimate = -548.24150815 Ry estimated scf accuracy < 0.00097965 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-07, avg # of iterations = 5.0 total cpu time spent up to now is 93.9 secs total energy = -548.24135826 Ry Harris-Foulkes estimate = -548.24143993 Ry estimated scf accuracy < 0.00016101 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 2.0 total cpu time spent up to now is 105.7 secs total energy = -548.24139757 Ry Harris-Foulkes estimate = -548.24139957 Ry estimated scf accuracy < 0.00000563 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 118.2 secs total energy = -548.24139906 Ry Harris-Foulkes estimate = -548.24139927 Ry estimated scf accuracy < 0.00000052 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-10, avg # of iterations = 2.0 total cpu time spent up to now is 131.1 secs total energy = -548.24139922 Ry Harris-Foulkes estimate = -548.24139924 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-11, avg # of iterations = 2.1 total cpu time spent up to now is 144.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13661 PWs) bands (ev): -26.3652 -26.3652 -26.3402 -26.3402 -24.0143 -24.0143 -24.0026 -24.0026 -23.9177 -23.9177 -23.8987 -23.8987 -15.0325 -15.0325 -14.9271 -14.9271 -13.9712 -13.9712 -13.9688 -13.9688 -13.9675 -13.9675 -13.9243 -13.9243 -10.5384 -10.5384 -10.4239 -10.4239 -7.8757 -7.8757 -7.8569 -7.8569 -7.7084 -7.7084 -7.6459 -7.6459 -7.6335 -7.6335 -7.6070 -7.6070 -5.7383 -5.7383 -5.5460 -5.5460 -4.4309 -4.4309 -4.4157 -4.4157 -4.2975 -4.2975 -4.1806 -4.1806 -3.9291 -3.9291 -3.9123 -3.9123 -3.8134 -3.8134 -3.7011 -3.7011 -3.3431 -3.3431 -3.2205 -3.2205 -3.1967 -3.1967 -3.1472 -3.1472 -2.7577 -2.7577 -2.7144 -2.7144 -2.6128 -2.6128 -2.1362 -2.1362 -1.7312 -1.7312 -1.7232 -1.7232 -1.7132 -1.7132 -1.6649 -1.6649 -1.4677 -1.4677 -1.1614 -1.1614 -1.1167 -1.1167 -1.1124 -1.1124 -0.9890 -0.9890 -0.9263 -0.9263 -0.6661 -0.6661 -0.5097 -0.5097 5.8250 5.8250 6.3049 6.3049 6.4631 6.4631 6.7185 6.7185 6.9119 6.9119 6.9270 6.9270 7.2952 7.2952 7.4083 7.4083 7.7773 7.7773 8.6260 8.6260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3005 ( 13654 PWs) bands (ev): -26.3621 -26.3621 -26.3431 -26.3431 -24.0139 -24.0139 -24.0030 -24.0030 -23.9156 -23.9156 -23.9013 -23.9013 -15.0026 -15.0026 -14.9194 -14.9194 -14.0124 -14.0124 -13.9699 -13.9699 -13.9663 -13.9663 -13.9388 -13.9388 -10.5170 -10.5170 -10.4360 -10.4360 -7.8888 -7.8888 -7.8714 -7.8714 -7.7073 -7.7073 -7.6468 -7.6468 -7.6277 -7.6277 -7.6084 -7.6084 -5.6722 -5.6722 -5.5282 -5.5282 -4.4409 -4.4409 -4.3855 -4.3855 -4.3011 -4.3011 -4.2143 -4.2143 -3.8982 -3.8982 -3.8751 -3.8751 -3.7372 -3.7372 -3.6464 -3.6464 -3.3663 -3.3663 -3.3001 -3.3001 -3.1647 -3.1647 -3.1483 -3.1483 -2.7088 -2.7088 -2.6801 -2.6801 -2.6218 -2.6218 -2.2297 -2.2297 -1.9641 -1.9641 -1.8624 -1.8624 -1.7634 -1.7634 -1.6385 -1.6385 -1.3037 -1.3037 -1.2730 -1.2730 -1.0706 -1.0706 -1.0504 -1.0504 -0.9356 -0.9356 -0.8793 -0.8793 -0.6426 -0.6426 -0.5759 -0.5759 5.9249 5.9249 6.2652 6.2652 6.5708 6.5708 6.5998 6.5998 6.7753 6.7753 6.8943 6.8943 7.2751 7.2751 7.3883 7.3883 7.7829 7.7829 8.6662 8.6662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6010 ( 13720 PWs) bands (ev): -26.3574 -26.3574 -26.3476 -26.3476 -24.0135 -24.0135 -24.0034 -24.0034 -23.9122 -23.9122 -23.9053 -23.9053 -14.9640 -14.9640 -14.9186 -14.9186 -14.0509 -14.0509 -13.9702 -13.9702 -13.9655 -13.9655 -13.9582 -13.9582 -10.4776 -10.4776 -10.4662 -10.4662 -7.8975 -7.8975 -7.8897 -7.8897 -7.7064 -7.7064 -7.6356 -7.6356 -7.6337 -7.6337 -7.6090 -7.6090 -5.5782 -5.5782 -5.5462 -5.5462 -4.4502 -4.4502 -4.3562 -4.3562 -4.3055 -4.3055 -4.2489 -4.2489 -3.9480 -3.9480 -3.7073 -3.7073 -3.6209 -3.6209 -3.5923 -3.5923 -3.3943 -3.3943 -3.3778 -3.3778 -3.1928 -3.1928 -3.1332 -3.1332 -2.6926 -2.6926 -2.6396 -2.6396 -2.5637 -2.5637 -2.3673 -2.3673 -2.0974 -2.0974 -1.9398 -1.9398 -1.8322 -1.8322 -1.7395 -1.7395 -1.4310 -1.4310 -1.1282 -1.1282 -1.0785 -1.0785 -1.0389 -1.0389 -0.7560 -0.7560 -0.7512 -0.7512 -0.7360 -0.7360 -0.6338 -0.6338 5.9655 5.9655 6.2108 6.2108 6.4608 6.4608 6.4984 6.4984 6.8214 6.8214 6.8984 6.8984 7.5104 7.5104 7.5420 7.5420 7.6063 7.6063 8.6865 8.6866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3411-0.0102 ( 13692 PWs) bands (ev): -26.3651 -26.3651 -26.3403 -26.3403 -24.0145 -24.0145 -24.0025 -24.0025 -23.9177 -23.9177 -23.8987 -23.8987 -15.0207 -15.0207 -14.9438 -14.9438 -13.9853 -13.9853 -13.9625 -13.9625 -13.9510 -13.9510 -13.9303 -13.9303 -10.5084 -10.5084 -10.4281 -10.4281 -7.8721 -7.8721 -7.8603 -7.8603 -7.7130 -7.7130 -7.6495 -7.6495 -7.6404 -7.6404 -7.6121 -7.6121 -5.7398 -5.7398 -5.6376 -5.6376 -4.4227 -4.4227 -4.3953 -4.3953 -4.2825 -4.2825 -4.1868 -4.1868 -3.9735 -3.9735 -3.9251 -3.9251 -3.8025 -3.8025 -3.6944 -3.6944 -3.3051 -3.3051 -3.2217 -3.2217 -3.1503 -3.1503 -3.1475 -3.1475 -2.7309 -2.7309 -2.6503 -2.6503 -2.6191 -2.6191 -2.3182 -2.3182 -1.7847 -1.7847 -1.7505 -1.7505 -1.6662 -1.6662 -1.5925 -1.5925 -1.3621 -1.3621 -1.2096 -1.2096 -1.1342 -1.1342 -1.0937 -1.0937 -0.9874 -0.9874 -0.7756 -0.7756 -0.7254 -0.7254 -0.5169 -0.5169 6.0093 6.0093 6.2603 6.2603 6.5336 6.5336 6.6124 6.6124 6.7765 6.7765 6.8393 6.8393 7.2847 7.2847 7.5856 7.5856 7.7573 7.7573 8.4603 8.4603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3411 0.2904 ( 13677 PWs) bands (ev): -26.3620 -26.3620 -26.3431 -26.3431 -24.0140 -24.0140 -24.0029 -24.0029 -23.9156 -23.9156 -23.9013 -23.9013 -14.9943 -14.9943 -14.9320 -14.9320 -14.0078 -14.0078 -13.9798 -13.9798 -13.9595 -13.9595 -13.9383 -13.9383 -10.4909 -10.4909 -10.4363 -10.4363 -7.8876 -7.8876 -7.8682 -7.8682 -7.7078 -7.7078 -7.6591 -7.6591 -7.6345 -7.6345 -7.6138 -7.6138 -5.6859 -5.6859 -5.6102 -5.6102 -4.4140 -4.4140 -4.3782 -4.3782 -4.2904 -4.2904 -4.2148 -4.2148 -3.9425 -3.9425 -3.8083 -3.8083 -3.7746 -3.7746 -3.6623 -3.6623 -3.3236 -3.3236 -3.2601 -3.2601 -3.1807 -3.1807 -3.1593 -3.1593 -2.7115 -2.7115 -2.6757 -2.6757 -2.6203 -2.6203 -2.2855 -2.2855 -1.9417 -1.9417 -1.8364 -1.8364 -1.7362 -1.7362 -1.5913 -1.5913 -1.3483 -1.3483 -1.3115 -1.3115 -1.1145 -1.1145 -1.0444 -1.0444 -0.8605 -0.8605 -0.7860 -0.7860 -0.7276 -0.7276 -0.5035 -0.5035 6.0943 6.0943 6.1662 6.1662 6.4287 6.4287 6.5490 6.5490 6.7126 6.7126 6.8822 6.8822 7.3412 7.3412 7.6160 7.6160 7.7261 7.7261 8.7505 8.7505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3411-0.6112 ( 13689 PWs) bands (ev): -26.3574 -26.3574 -26.3476 -26.3476 -24.0136 -24.0136 -24.0033 -24.0033 -23.9122 -23.9122 -23.9053 -23.9053 -14.9608 -14.9608 -14.9256 -14.9256 -14.0415 -14.0415 -13.9963 -13.9963 -13.9570 -13.9570 -13.9481 -13.9481 -10.4657 -10.4657 -10.4528 -10.4528 -7.9083 -7.9083 -7.8733 -7.8733 -7.7086 -7.7086 -7.6543 -7.6543 -7.6353 -7.6353 -7.6118 -7.6118 -5.6271 -5.6271 -5.5984 -5.5984 -4.4039 -4.4039 -4.3661 -4.3661 -4.2975 -4.2975 -4.2447 -4.2447 -3.9103 -3.9103 -3.7087 -3.7087 -3.6574 -3.6574 -3.5994 -3.5994 -3.3815 -3.3815 -3.3125 -3.3125 -3.2024 -3.2024 -3.1676 -3.1676 -2.6937 -2.6937 -2.6434 -2.6434 -2.6332 -2.6332 -2.3482 -2.3482 -2.0622 -2.0622 -1.9141 -1.9141 -1.8111 -1.8111 -1.7001 -1.7001 -1.4387 -1.4387 -1.2960 -1.2960 -1.0697 -1.0697 -1.0082 -1.0082 -0.7717 -0.7717 -0.7227 -0.7227 -0.6352 -0.6352 -0.5647 -0.5647 6.0324 6.0324 6.1623 6.1623 6.3172 6.3172 6.5237 6.5237 6.7180 6.7180 6.8891 6.8891 7.4550 7.4550 7.5384 7.5384 7.9273 7.9273 8.6045 8.6045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3411-0.3107 ( 13675 PWs) bands (ev): -26.3620 -26.3620 -26.3432 -26.3432 -24.0140 -24.0140 -24.0029 -24.0029 -23.9156 -23.9156 -23.9013 -23.9013 -14.9934 -14.9934 -14.9332 -14.9332 -14.0042 -14.0042 -13.9886 -13.9886 -13.9485 -13.9485 -13.9437 -13.9437 -10.4939 -10.4939 -10.4337 -10.4337 -7.8955 -7.8955 -7.8632 -7.8632 -7.7134 -7.7134 -7.6505 -7.6505 -7.6361 -7.6361 -7.6108 -7.6108 -5.6906 -5.6906 -5.6102 -5.6102 -4.4173 -4.4173 -4.3936 -4.3936 -4.2804 -4.2804 -4.2012 -4.2012 -3.8905 -3.8905 -3.8574 -3.8574 -3.7496 -3.7496 -3.6842 -3.6842 -3.3338 -3.3338 -3.2581 -3.2581 -3.1732 -3.1732 -3.1513 -3.1513 -2.7116 -2.7116 -2.6374 -2.6374 -2.5980 -2.5980 -2.3841 -2.3841 -1.9369 -1.9369 -1.8616 -1.8616 -1.7520 -1.7520 -1.6086 -1.6086 -1.3639 -1.3639 -1.2377 -1.2377 -1.1453 -1.1453 -1.0213 -1.0213 -0.8845 -0.8845 -0.7037 -0.7037 -0.6544 -0.6544 -0.6025 -0.6025 6.0087 6.0087 6.2472 6.2472 6.4281 6.4281 6.5887 6.5887 6.7048 6.7048 6.9099 6.9099 7.3319 7.3319 7.5162 7.5162 7.8129 7.8129 8.4215 8.4215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0725-0.0102 ( 13692 PWs) bands (ev): -26.3651 -26.3651 -26.3403 -26.3403 -24.0145 -24.0145 -24.0025 -24.0025 -23.9177 -23.9177 -23.8987 -23.8987 -15.0207 -15.0207 -14.9438 -14.9438 -13.9853 -13.9853 -13.9625 -13.9625 -13.9510 -13.9510 -13.9303 -13.9303 -10.5084 -10.5084 -10.4281 -10.4281 -7.8721 -7.8721 -7.8603 -7.8603 -7.7130 -7.7130 -7.6495 -7.6495 -7.6404 -7.6404 -7.6121 -7.6121 -5.7398 -5.7398 -5.6376 -5.6376 -4.4227 -4.4227 -4.3953 -4.3953 -4.2825 -4.2825 -4.1868 -4.1868 -3.9735 -3.9735 -3.9251 -3.9251 -3.8025 -3.8025 -3.6944 -3.6944 -3.3051 -3.3051 -3.2217 -3.2217 -3.1503 -3.1503 -3.1475 -3.1475 -2.7309 -2.7309 -2.6503 -2.6503 -2.6191 -2.6191 -2.3182 -2.3182 -1.7847 -1.7847 -1.7505 -1.7505 -1.6662 -1.6662 -1.5925 -1.5925 -1.3621 -1.3621 -1.2096 -1.2096 -1.1342 -1.1342 -1.0937 -1.0937 -0.9874 -0.9874 -0.7756 -0.7756 -0.7254 -0.7254 -0.5169 -0.5169 6.0093 6.0093 6.2603 6.2603 6.5336 6.5336 6.6124 6.6124 6.7765 6.7765 6.8393 6.8393 7.2847 7.2847 7.5856 7.5856 7.7573 7.7573 8.4603 8.4603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0725 0.2904 ( 13677 PWs) bands (ev): -26.3620 -26.3620 -26.3431 -26.3431 -24.0140 -24.0140 -24.0029 -24.0029 -23.9156 -23.9156 -23.9013 -23.9013 -14.9943 -14.9943 -14.9320 -14.9320 -14.0078 -14.0078 -13.9798 -13.9798 -13.9595 -13.9595 -13.9383 -13.9383 -10.4909 -10.4909 -10.4363 -10.4363 -7.8876 -7.8876 -7.8682 -7.8682 -7.7078 -7.7078 -7.6591 -7.6591 -7.6345 -7.6345 -7.6138 -7.6138 -5.6859 -5.6859 -5.6102 -5.6102 -4.4140 -4.4140 -4.3782 -4.3782 -4.2904 -4.2904 -4.2148 -4.2148 -3.9425 -3.9425 -3.8083 -3.8083 -3.7746 -3.7746 -3.6623 -3.6623 -3.3236 -3.3236 -3.2601 -3.2601 -3.1807 -3.1807 -3.1593 -3.1593 -2.7115 -2.7115 -2.6757 -2.6757 -2.6203 -2.6203 -2.2855 -2.2855 -1.9417 -1.9417 -1.8364 -1.8364 -1.7362 -1.7362 -1.5913 -1.5913 -1.3483 -1.3483 -1.3115 -1.3115 -1.1145 -1.1145 -1.0444 -1.0444 -0.8605 -0.8605 -0.7860 -0.7860 -0.7276 -0.7276 -0.5035 -0.5035 6.0943 6.0943 6.1662 6.1662 6.4287 6.4287 6.5490 6.5490 6.7126 6.7126 6.8822 6.8822 7.3412 7.3412 7.6160 7.6160 7.7261 7.7261 8.7505 8.7505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0725-0.6112 ( 13689 PWs) bands (ev): -26.3574 -26.3574 -26.3476 -26.3476 -24.0136 -24.0136 -24.0033 -24.0033 -23.9122 -23.9122 -23.9053 -23.9053 -14.9608 -14.9608 -14.9256 -14.9256 -14.0415 -14.0415 -13.9963 -13.9963 -13.9570 -13.9570 -13.9481 -13.9481 -10.4657 -10.4657 -10.4528 -10.4528 -7.9083 -7.9083 -7.8733 -7.8733 -7.7086 -7.7086 -7.6543 -7.6543 -7.6353 -7.6353 -7.6118 -7.6118 -5.6271 -5.6271 -5.5984 -5.5984 -4.4039 -4.4039 -4.3661 -4.3661 -4.2976 -4.2976 -4.2447 -4.2447 -3.9103 -3.9103 -3.7087 -3.7087 -3.6574 -3.6574 -3.5994 -3.5994 -3.3815 -3.3815 -3.3125 -3.3125 -3.2024 -3.2024 -3.1676 -3.1676 -2.6937 -2.6937 -2.6434 -2.6434 -2.6332 -2.6332 -2.3482 -2.3482 -2.0622 -2.0622 -1.9141 -1.9141 -1.8111 -1.8111 -1.7001 -1.7001 -1.4387 -1.4387 -1.2960 -1.2960 -1.0697 -1.0697 -1.0082 -1.0082 -0.7717 -0.7717 -0.7227 -0.7227 -0.6352 -0.6352 -0.5647 -0.5647 6.0324 6.0324 6.1623 6.1623 6.3172 6.3172 6.5237 6.5237 6.7180 6.7180 6.8891 6.8891 7.4550 7.4550 7.5384 7.5384 7.9273 7.9273 8.6045 8.6045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0725-0.3107 ( 13675 PWs) bands (ev): -26.3620 -26.3620 -26.3432 -26.3432 -24.0140 -24.0140 -24.0029 -24.0029 -23.9156 -23.9156 -23.9013 -23.9013 -14.9934 -14.9934 -14.9332 -14.9332 -14.0042 -14.0042 -13.9886 -13.9886 -13.9485 -13.9485 -13.9437 -13.9437 -10.4939 -10.4939 -10.4337 -10.4337 -7.8955 -7.8955 -7.8632 -7.8632 -7.7134 -7.7134 -7.6505 -7.6505 -7.6361 -7.6361 -7.6108 -7.6108 -5.6906 -5.6906 -5.6102 -5.6102 -4.4173 -4.4173 -4.3936 -4.3936 -4.2804 -4.2804 -4.2012 -4.2012 -3.8905 -3.8905 -3.8574 -3.8574 -3.7496 -3.7496 -3.6842 -3.6842 -3.3338 -3.3338 -3.2581 -3.2581 -3.1732 -3.1732 -3.1513 -3.1513 -2.7116 -2.7116 -2.6374 -2.6374 -2.5980 -2.5980 -2.3841 -2.3841 -1.9369 -1.9369 -1.8616 -1.8616 -1.7520 -1.7520 -1.6086 -1.6086 -1.3639 -1.3639 -1.2377 -1.2377 -1.1453 -1.1453 -1.0213 -1.0213 -0.8845 -0.8845 -0.7037 -0.7037 -0.6544 -0.6544 -0.6025 -0.6025 6.0087 6.0087 6.2472 6.2472 6.4281 6.4281 6.5887 6.5887 6.7048 6.7048 6.9099 6.9099 7.3319 7.3319 7.5162 7.5162 7.8129 7.8129 8.4215 8.4215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2686-0.0203 ( 13669 PWs) bands (ev): -26.3650 -26.3650 -26.3404 -26.3404 -24.0146 -24.0146 -24.0024 -24.0024 -23.9177 -23.9177 -23.8988 -23.8988 -15.0127 -15.0127 -14.9560 -14.9560 -13.9991 -13.9991 -13.9585 -13.9585 -13.9355 -13.9355 -13.9335 -13.9335 -10.4859 -10.4859 -10.4272 -10.4272 -7.9098 -7.9098 -7.8085 -7.8085 -7.7219 -7.7219 -7.6619 -7.6619 -7.6384 -7.6384 -7.6214 -7.6214 -5.7287 -5.7287 -5.7002 -5.7002 -4.4931 -4.4931 -4.4219 -4.4219 -4.2657 -4.2657 -4.1950 -4.1950 -3.9750 -3.9750 -3.8928 -3.8928 -3.8076 -3.8076 -3.6872 -3.6872 -3.2870 -3.2870 -3.1906 -3.1906 -3.1498 -3.1498 -3.1293 -3.1293 -2.7067 -2.7067 -2.6416 -2.6416 -2.6245 -2.6245 -2.3954 -2.3954 -1.8148 -1.8148 -1.7371 -1.7371 -1.6019 -1.6019 -1.5497 -1.5497 -1.4149 -1.4149 -1.2454 -1.2454 -1.0766 -1.0766 -1.0313 -1.0313 -1.0045 -1.0045 -0.7874 -0.7874 -0.6162 -0.6162 -0.5224 -0.5224 5.9227 5.9227 6.1288 6.1288 6.5524 6.5524 6.5633 6.5633 6.7336 6.7336 6.7887 6.7887 7.2380 7.2380 7.5314 7.5314 7.8886 7.8886 8.3097 8.3097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2686 0.2802 ( 13708 PWs) bands (ev): -26.3620 -26.3620 -26.3432 -26.3432 -24.0142 -24.0142 -24.0028 -24.0028 -23.9156 -23.9156 -23.9013 -23.9013 -14.9888 -14.9888 -14.9415 -14.9415 -13.9948 -13.9948 -13.9939 -13.9939 -13.9563 -13.9563 -13.9385 -13.9385 -10.4683 -10.4683 -10.4344 -10.4344 -7.8957 -7.8957 -7.8420 -7.8420 -7.7238 -7.7238 -7.6662 -7.6662 -7.6361 -7.6361 -7.6232 -7.6232 -5.7083 -5.7083 -5.6413 -5.6413 -4.5062 -4.5062 -4.3993 -4.3993 -4.2657 -4.2657 -4.2032 -4.2032 -3.9149 -3.9149 -3.8618 -3.8618 -3.7473 -3.7473 -3.6531 -3.6531 -3.3110 -3.3110 -3.2384 -3.2384 -3.1622 -3.1622 -3.1153 -3.1153 -2.6982 -2.6982 -2.6666 -2.6666 -2.6364 -2.6364 -2.3473 -2.3473 -1.9128 -1.9128 -1.8789 -1.8789 -1.6664 -1.6664 -1.5910 -1.5910 -1.3583 -1.3583 -1.2499 -1.2499 -1.1817 -1.1817 -1.0132 -1.0132 -0.8555 -0.8555 -0.7429 -0.7429 -0.6653 -0.6653 -0.5058 -0.5058 5.9744 5.9744 6.1462 6.1462 6.3708 6.3708 6.4349 6.4349 6.6799 6.6799 6.8604 6.8604 7.2734 7.2734 7.5634 7.5634 7.9462 7.9462 8.6178 8.6178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2686-0.6214 ( 13715 PWs) bands (ev): -26.3574 -26.3574 -26.3476 -26.3476 -24.0137 -24.0137 -24.0033 -24.0033 -23.9122 -23.9122 -23.9053 -23.9053 -14.9586 -14.9586 -14.9317 -14.9317 -14.0280 -14.0280 -13.9898 -13.9898 -13.9814 -13.9814 -13.9421 -13.9421 -10.4547 -10.4547 -10.4387 -10.4387 -7.8983 -7.8983 -7.8598 -7.8598 -7.7316 -7.7316 -7.6640 -7.6640 -7.6363 -7.6363 -7.6161 -7.6161 -5.6936 -5.6936 -5.5952 -5.5952 -4.5211 -4.5211 -4.3624 -4.3624 -4.2638 -4.2638 -4.2303 -4.2303 -3.9005 -3.9005 -3.7367 -3.7367 -3.6223 -3.6223 -3.5983 -3.5983 -3.3449 -3.3449 -3.3251 -3.3251 -3.2060 -3.2060 -3.0881 -3.0881 -2.6941 -2.6941 -2.6882 -2.6882 -2.6367 -2.6367 -2.3527 -2.3527 -2.0407 -2.0407 -1.9618 -1.9618 -1.7440 -1.7440 -1.6966 -1.6966 -1.3442 -1.3442 -1.2416 -1.2416 -1.1697 -1.1697 -1.0782 -1.0782 -0.8147 -0.8147 -0.6820 -0.6820 -0.5656 -0.5656 -0.4918 -0.4918 5.8584 5.8584 6.2466 6.2466 6.3138 6.3138 6.3802 6.3802 6.6766 6.6766 6.8131 6.8131 7.3570 7.3570 7.4715 7.4715 8.0363 8.0363 8.5437 8.5437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2686-0.3209 ( 13688 PWs) bands (ev): -26.3619 -26.3619 -26.3432 -26.3432 -24.0141 -24.0141 -24.0028 -24.0028 -23.9156 -23.9156 -23.9014 -23.9014 -14.9872 -14.9872 -14.9437 -14.9437 -13.9959 -13.9959 -13.9926 -13.9926 -13.9574 -13.9574 -13.9367 -13.9367 -10.4773 -10.4773 -10.4264 -10.4264 -7.9163 -7.9163 -7.8232 -7.8232 -7.7297 -7.7297 -7.6615 -7.6615 -7.6352 -7.6352 -7.6165 -7.6165 -5.7143 -5.7143 -5.6470 -5.6470 -4.5089 -4.5089 -4.4097 -4.4097 -4.2631 -4.2631 -4.1778 -4.1778 -3.8900 -3.8900 -3.8575 -3.8575 -3.7600 -3.7600 -3.6383 -3.6383 -3.3336 -3.3336 -3.2693 -3.2693 -3.1278 -3.1278 -3.1116 -3.1116 -2.7004 -2.7004 -2.6625 -2.6625 -2.6290 -2.6290 -2.3966 -2.3966 -1.9219 -1.9219 -1.8805 -1.8805 -1.6696 -1.6696 -1.6432 -1.6432 -1.3192 -1.3192 -1.2480 -1.2480 -1.1020 -1.1020 -1.0661 -1.0661 -0.9367 -0.9367 -0.6673 -0.6673 -0.6379 -0.6379 -0.5001 -0.5001 5.8585 5.8585 6.2802 6.2802 6.4663 6.4663 6.5186 6.5186 6.6158 6.6158 6.7939 6.7939 7.2077 7.2077 7.4703 7.4703 7.9024 7.9024 8.5399 8.5400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4137 0.0000 ( 13720 PWs) bands (ev): -26.3650 -26.3650 -26.3404 -26.3404 -24.0146 -24.0146 -24.0025 -24.0025 -23.9177 -23.9177 -23.8988 -23.8988 -15.0073 -15.0073 -14.9616 -14.9616 -13.9960 -13.9960 -13.9547 -13.9547 -13.9402 -13.9402 -13.9358 -13.9358 -10.4823 -10.4823 -10.4296 -10.4296 -7.9085 -7.9085 -7.8144 -7.8144 -7.7200 -7.7200 -7.6633 -7.6633 -7.6381 -7.6381 -7.6183 -7.6183 -5.7642 -5.7642 -5.6854 -5.6854 -4.4649 -4.4649 -4.3844 -4.3844 -4.2698 -4.2698 -4.1934 -4.1934 -4.0172 -4.0172 -3.9275 -3.9275 -3.7375 -3.7375 -3.7150 -3.7150 -3.2824 -3.2824 -3.1851 -3.1851 -3.1733 -3.1733 -3.1000 -3.1000 -2.7505 -2.7505 -2.6534 -2.6534 -2.6243 -2.6243 -2.3299 -2.3299 -1.8317 -1.8317 -1.7083 -1.7083 -1.6505 -1.6505 -1.5431 -1.5431 -1.3209 -1.3209 -1.2175 -1.2175 -1.1635 -1.1635 -1.1059 -1.1059 -0.9314 -0.9314 -0.8718 -0.8718 -0.6766 -0.6766 -0.4336 -0.4336 6.0939 6.0939 6.1408 6.1408 6.4872 6.4872 6.6542 6.6542 6.6574 6.6574 6.8164 6.8164 7.1523 7.1523 7.5453 7.5453 8.0299 8.0299 8.6189 8.6190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4137 0.3005 ( 13698 PWs) bands (ev): -26.3619 -26.3619 -26.3432 -26.3432 -24.0142 -24.0142 -24.0029 -24.0029 -23.9156 -23.9156 -23.9013 -23.9013 -14.9838 -14.9838 -14.9469 -14.9469 -14.0030 -14.0030 -13.9803 -13.9803 -13.9653 -13.9653 -13.9343 -13.9343 -10.4710 -10.4710 -10.4315 -10.4315 -7.9066 -7.9066 -7.8420 -7.8420 -7.7163 -7.7163 -7.6659 -7.6659 -7.6372 -7.6372 -7.6181 -7.6181 -5.7386 -5.7386 -5.6366 -5.6366 -4.4597 -4.4597 -4.3974 -4.3974 -4.2667 -4.2667 -4.1880 -4.1880 -3.9163 -3.9163 -3.8338 -3.8338 -3.7446 -3.7446 -3.6977 -3.6977 -3.3017 -3.3017 -3.2267 -3.2267 -3.1771 -3.1771 -3.1244 -3.1244 -2.7136 -2.7136 -2.6796 -2.6796 -2.6190 -2.6190 -2.3464 -2.3464 -1.9180 -1.9180 -1.8957 -1.8957 -1.6551 -1.6551 -1.5946 -1.5946 -1.3881 -1.3881 -1.2419 -1.2419 -1.1898 -1.1898 -1.0209 -1.0209 -0.8699 -0.8699 -0.7327 -0.7327 -0.6556 -0.6556 -0.4759 -0.4759 6.0150 6.0150 6.2266 6.2266 6.3827 6.3827 6.5121 6.5121 6.6588 6.6588 6.7730 6.7730 7.2558 7.2558 7.5319 7.5319 8.1871 8.1872 8.5382 8.5382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4137-0.6010 ( 13714 PWs) bands (ev): -26.3574 -26.3574 -26.3476 -26.3476 -24.0137 -24.0137 -24.0033 -24.0033 -23.9122 -23.9122 -23.9053 -23.9053 -14.9566 -14.9566 -14.9336 -14.9336 -14.0292 -14.0292 -13.9989 -13.9989 -13.9757 -13.9757 -13.9374 -13.9374 -10.4553 -10.4553 -10.4379 -10.4379 -7.8945 -7.8945 -7.8776 -7.8776 -7.7141 -7.7141 -7.6669 -7.6669 -7.6381 -7.6381 -7.6166 -7.6166 -5.7192 -5.7192 -5.5870 -5.5870 -4.4610 -4.4610 -4.3711 -4.3711 -4.2654 -4.2654 -4.2301 -4.2301 -3.8133 -3.8133 -3.8071 -3.8071 -3.6322 -3.6322 -3.6281 -3.6281 -3.3274 -3.3274 -3.2968 -3.2968 -3.2235 -3.2235 -3.1322 -3.1322 -2.6972 -2.6972 -2.6535 -2.6535 -2.6405 -2.6405 -2.3642 -2.3642 -2.0568 -2.0568 -1.9592 -1.9592 -1.7328 -1.7328 -1.6755 -1.6755 -1.4300 -1.4300 -1.3142 -1.3142 -1.1417 -1.1417 -1.0121 -1.0121 -0.7855 -0.7855 -0.6283 -0.6283 -0.5715 -0.5715 -0.5398 -0.5398 5.9632 5.9632 6.2033 6.2033 6.3069 6.3069 6.4621 6.4621 6.6369 6.6369 6.7536 6.7536 7.3632 7.3632 7.4839 7.4839 8.2757 8.2757 8.4797 8.4798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4137-0.3005 ( 13698 PWs) bands (ev): -26.3619 -26.3619 -26.3432 -26.3432 -24.0142 -24.0142 -24.0029 -24.0029 -23.9156 -23.9156 -23.9013 -23.9013 -14.9838 -14.9838 -14.9469 -14.9469 -14.0030 -14.0030 -13.9803 -13.9803 -13.9653 -13.9653 -13.9343 -13.9343 -10.4710 -10.4710 -10.4315 -10.4315 -7.9066 -7.9066 -7.8420 -7.8420 -7.7163 -7.7163 -7.6659 -7.6659 -7.6372 -7.6372 -7.6181 -7.6181 -5.7386 -5.7386 -5.6366 -5.6366 -4.4597 -4.4597 -4.3974 -4.3974 -4.2667 -4.2667 -4.1880 -4.1880 -3.9163 -3.9163 -3.8338 -3.8338 -3.7446 -3.7446 -3.6977 -3.6977 -3.3017 -3.3017 -3.2267 -3.2267 -3.1771 -3.1771 -3.1244 -3.1244 -2.7136 -2.7136 -2.6796 -2.6796 -2.6190 -2.6190 -2.3464 -2.3464 -1.9180 -1.9180 -1.8957 -1.8957 -1.6551 -1.6551 -1.5946 -1.5946 -1.3881 -1.3881 -1.2419 -1.2419 -1.1898 -1.1898 -1.0209 -1.0209 -0.8699 -0.8699 -0.7327 -0.7327 -0.6556 -0.6556 -0.4759 -0.4759 6.0150 6.0150 6.2266 6.2266 6.3827 6.3827 6.5121 6.5121 6.6588 6.6588 6.7730 6.7730 7.2558 7.2558 7.5319 7.5319 8.1871 8.1872 8.5382 8.5382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0148 ev ! total energy = -548.24139923 Ry Harris-Foulkes estimate = -548.24139924 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -362.82347668 Ry hartree contribution = 221.77412732 Ry xc contribution = -144.18140683 Ry ewald contribution = -263.01064303 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SiCxClFx3.save init_run : 4.50s CPU 4.66s WALL ( 1 calls) electrons : 134.30s CPU 135.47s WALL ( 1 calls) Called by init_run: wfcinit : 3.70s CPU 3.77s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 116.73s CPU 117.67s WALL ( 10 calls) sum_band : 15.76s CPU 15.96s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.08s WALL ( 10 calls) newd : 1.75s CPU 1.80s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.22s WALL ( 399 calls) cegterg : 113.21s CPU 113.99s WALL ( 190 calls) Called by sum_band: sum_band:bec : 2.10s CPU 2.09s WALL ( 190 calls) addusdens : 1.27s CPU 1.27s WALL ( 10 calls) Called by *egterg: h_psi : 67.50s CPU 68.25s WALL ( 810 calls) s_psi : 13.77s CPU 13.73s WALL ( 810 calls) g_psi : 0.07s CPU 0.09s WALL ( 601 calls) cdiaghg : 23.75s CPU 23.81s WALL ( 772 calls) cegterg:over : 4.43s CPU 4.47s WALL ( 601 calls) cegterg:upda : 2.95s CPU 2.97s WALL ( 601 calls) cegterg:last : 1.20s CPU 1.20s WALL ( 190 calls) cdiaghg:chol : 0.99s CPU 1.02s WALL ( 772 calls) cdiaghg:inve : 0.79s CPU 0.75s WALL ( 772 calls) cdiaghg:para : 1.79s CPU 1.72s WALL ( 1544 calls) Called by h_psi: h_psi:vloc : 55.38s CPU 56.07s WALL ( 810 calls) h_psi:vnl : 11.95s CPU 12.01s WALL ( 810 calls) add_vuspsi : 6.06s CPU 6.08s WALL ( 810 calls) General routines calbec : 8.01s CPU 8.05s WALL ( 1000 calls) fft : 0.20s CPU 0.21s WALL ( 304 calls) ffts : 0.03s CPU 0.05s WALL ( 80 calls) fftw : 62.88s CPU 63.84s WALL ( 297944 calls) interpolate : 0.08s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 41.22s CPU 42.00s WALL ( 298328 calls) PWSCF : 2m28.14s CPU 2m32.55s WALL This run was terminated on: 5:59:50 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=