Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:47 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 42 22 6 2505 979 146 Max 43 23 7 2508 1002 153 Sum 3041 1633 459 180419 71229 10667 bravais-lattice index = 14 lattice parameter (alat) = 11.2222 a.u. unit-cell volume = 1806.1883 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.222199 celldm(2)= 1.000000 celldm(3)= 1.380139 celldm(4)= 0.018680 celldm(5)= 0.018680 celldm(6)= 0.376972 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.376972 0.926225 0.000000 ) a(3) = ( 0.025781 0.017342 1.379789 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.406998 -0.013569 ) b(2) = ( 0.000000 1.079652 -0.013569 ) b(3) = ( 0.000000 0.000000 0.724748 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 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. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 S 6.00 32.06500 S( 1.00) C 4.00 12.01070 C( 1.00) Sr 10.00 87.62000 Sr( 1.00) N 5.00 14.00670 N( 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= 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 0.2415828), wk = 0.0416667 k( 3) = ( 0.0000000 0.2699129 -0.0033924), wk = 0.0416667 k( 4) = ( 0.0000000 0.2699129 0.2381904), wk = 0.0416667 k( 5) = ( 0.0000000 0.2699129 -0.2449752), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5398258 0.0067847), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5398258 0.2483675), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1017495 -0.0033924), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1017495 0.2381904), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1017495 -0.2449752), wk = 0.0416667 k( 11) = ( 0.2500000 0.1681634 -0.0067847), wk = 0.0416667 k( 12) = ( 0.2500000 0.1681634 0.2347981), wk = 0.0416667 k( 13) = ( 0.2500000 0.1681634 -0.2483675), wk = 0.0416667 k( 14) = ( 0.2500000 -0.6415753 0.0033924), wk = 0.0416667 k( 15) = ( 0.2500000 -0.6415753 0.2449752), wk = 0.0416667 k( 16) = ( 0.2500000 -0.6415753 -0.2381904), wk = 0.0416667 k( 17) = ( 0.2500000 -0.3716624 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.3716624 0.2415828), wk = 0.0416667 k( 19) = ( 0.2500000 -0.3716624 -0.2415828), wk = 0.0416667 k( 20) = ( -0.5000000 0.2034990 0.0067847), wk = 0.0208333 k( 21) = ( -0.5000000 0.2034990 0.2483675), wk = 0.0416667 k( 22) = ( -0.5000000 0.4734119 0.0033924), wk = 0.0416667 k( 23) = ( -0.5000000 0.4734119 0.2449752), wk = 0.0416667 k( 24) = ( -0.5000000 0.4734119 -0.2381904), wk = 0.0416667 k( 25) = ( -0.5000000 -0.3363267 0.0135695), wk = 0.0208333 k( 26) = ( -0.5000000 -0.3363267 0.2551523), 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 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 180419 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 71229 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 252, 96) NL pseudopotentials 0.61 Mb ( 126, 316) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2506) G-vector shells 0.02 Mb ( 2462) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 252, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.93 Mb ( 316, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 79.98448, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 73.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 16.9 secs total energy = -355.06324454 Ry Harris-Foulkes estimate = -356.77864926 Ry estimated scf accuracy < 2.31258952 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 4.4 total cpu time spent up to now is 28.7 secs total energy = -355.13604281 Ry Harris-Foulkes estimate = -357.31609289 Ry estimated scf accuracy < 5.18099061 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 3.2 total cpu time spent up to now is 38.3 secs total energy = -356.10047596 Ry Harris-Foulkes estimate = -356.20667988 Ry estimated scf accuracy < 0.23792505 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 3.0 total cpu time spent up to now is 47.5 secs total energy = -356.15097445 Ry Harris-Foulkes estimate = -356.16324549 Ry estimated scf accuracy < 0.02630123 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-05, avg # of iterations = 3.4 total cpu time spent up to now is 57.0 secs total energy = -356.15698094 Ry Harris-Foulkes estimate = -356.15763602 Ry estimated scf accuracy < 0.00185663 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 4.4 total cpu time spent up to now is 68.0 secs total energy = -356.15735912 Ry Harris-Foulkes estimate = -356.15736935 Ry estimated scf accuracy < 0.00004063 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-08, avg # of iterations = 2.1 total cpu time spent up to now is 76.4 secs total energy = -356.15737084 Ry Harris-Foulkes estimate = -356.15736976 Ry estimated scf accuracy < 0.00000180 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 3.1 total cpu time spent up to now is 85.9 secs total energy = -356.15737152 Ry Harris-Foulkes estimate = -356.15737152 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.3 total cpu time spent up to now is 94.4 secs total energy = -356.15737161 Ry Harris-Foulkes estimate = -356.15737160 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-11, avg # of iterations = 3.0 total cpu time spent up to now is 103.6 secs total energy = -356.15737162 Ry Harris-Foulkes estimate = -356.15737162 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-11, avg # of iterations = 2.0 total cpu time spent up to now is 111.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8871 PWs) bands (ev): -30.1808 -30.1808 -30.1750 -30.1750 -14.0451 -14.0451 -14.0268 -14.0268 -13.9530 -13.9530 -13.7988 -13.7988 -12.9524 -12.9524 -12.9399 -12.9399 -11.8927 -11.8927 -11.8698 -11.8698 -11.8107 -11.8107 -11.7936 -11.7936 -10.0496 -10.0496 -10.0335 -10.0335 -9.9270 -9.9270 -9.8519 -9.8519 -2.9822 -2.9822 -2.9495 -2.9495 -2.7341 -2.7341 -2.6795 -2.6795 -1.1853 -1.1853 -1.0951 -1.0951 -0.9906 -0.9906 -0.9121 -0.9121 -0.7406 -0.7406 -0.6246 -0.6246 -0.6058 -0.6058 -0.4374 -0.4374 -0.3689 -0.3689 0.0002 0.0002 0.0258 0.0258 0.3180 0.3180 1.8369 1.8369 1.9633 1.9633 2.2388 2.2388 2.7260 2.7260 2.7372 2.7372 2.8725 2.8725 2.8815 2.8815 3.1282 3.1282 7.5140 7.5140 7.8049 7.8049 8.1140 8.1140 8.1752 8.1752 8.2114 8.2114 8.3309 8.3309 8.3522 8.3522 8.5663 8.5663 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 0.0000 0.0000 0.0000 0.0000 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 0.2416 ( 8900 PWs) bands (ev): -30.1794 -30.1794 -30.1765 -30.1765 -14.0613 -14.0613 -14.0559 -14.0559 -13.8845 -13.8845 -13.8160 -13.8160 -12.9514 -12.9514 -12.9443 -12.9443 -11.8869 -11.8869 -11.8759 -11.8759 -11.8097 -11.8097 -11.8008 -11.8008 -10.0390 -10.0390 -10.0318 -10.0318 -9.9137 -9.9137 -9.8751 -9.8751 -2.9970 -2.9970 -2.9796 -2.9796 -2.6887 -2.6887 -2.6614 -2.6614 -1.1517 -1.1517 -1.1309 -1.1309 -1.0069 -1.0069 -0.8988 -0.8988 -0.7571 -0.7571 -0.7074 -0.7074 -0.4610 -0.4610 -0.3949 -0.3949 -0.2870 -0.2870 -0.1295 -0.1295 0.0576 0.0576 0.2117 0.2117 1.8476 1.8476 1.8923 1.8923 2.4059 2.4059 2.6249 2.6249 2.8187 2.8187 2.8476 2.8476 2.8638 2.8638 3.0315 3.0315 7.6205 7.6205 7.8715 7.8715 8.0886 8.0886 8.1979 8.1979 8.2680 8.2680 8.2756 8.2756 8.4552 8.4552 8.4613 8.4613 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 0.0000 0.0000 0.0000 0.0000 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 0.2699-0.0034 ( 8899 PWs) bands (ev): -30.1808 -30.1808 -30.1750 -30.1750 -14.0614 -14.0614 -14.0106 -14.0106 -13.9364 -13.9364 -13.8276 -13.8276 -12.9578 -12.9578 -12.9309 -12.9309 -11.9036 -11.9036 -11.8666 -11.8666 -11.8259 -11.8259 -11.7749 -11.7749 -10.0512 -10.0512 -10.0115 -10.0115 -9.9323 -9.9323 -9.8589 -9.8589 -2.9093 -2.9093 -2.8443 -2.8443 -2.7120 -2.7120 -2.6567 -2.6567 -1.3117 -1.3117 -1.1316 -1.1316 -1.0439 -1.0439 -0.8023 -0.8023 -0.7712 -0.7712 -0.7032 -0.7032 -0.5868 -0.5868 -0.3936 -0.3936 -0.3036 -0.3036 -0.0427 -0.0427 -0.0133 -0.0133 0.2352 0.2352 1.8561 1.8561 2.0393 2.0393 2.2628 2.2628 2.5546 2.5546 2.7381 2.7381 2.9015 2.9015 2.9778 2.9778 3.0816 3.0816 7.4567 7.4567 7.6266 7.6266 7.7346 7.7346 7.9829 7.9829 8.1447 8.1447 8.3172 8.3172 8.3821 8.3821 8.5647 8.5647 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 0.0000 0.0000 0.0000 0.0000 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 0.2699 0.2382 ( 8886 PWs) bands (ev): -30.1793 -30.1793 -30.1764 -30.1764 -14.0755 -14.0755 -14.0256 -14.0256 -13.9087 -13.9087 -13.8199 -13.8199 -12.9572 -12.9572 -12.9354 -12.9354 -11.9022 -11.9022 -11.8700 -11.8700 -11.8181 -11.8181 -11.7860 -11.7860 -10.0476 -10.0476 -10.0046 -10.0046 -9.9195 -9.9195 -9.8807 -9.8807 -2.9105 -2.9105 -2.8810 -2.8810 -2.6670 -2.6670 -2.6540 -2.6540 -1.2320 -1.2320 -1.1727 -1.1727 -0.9473 -0.9473 -0.8965 -0.8965 -0.7756 -0.7756 -0.6767 -0.6767 -0.5207 -0.5207 -0.4231 -0.4231 -0.3899 -0.3899 -0.1149 -0.1149 0.0059 0.0059 0.2506 0.2506 1.8459 1.8459 1.9832 1.9832 2.3392 2.3392 2.6224 2.6224 2.7821 2.7821 2.8772 2.8772 2.9401 2.9401 2.9702 2.9702 7.5243 7.5243 7.6991 7.6991 7.8365 7.8365 7.9670 7.9670 8.1266 8.1266 8.2119 8.2119 8.3262 8.3262 8.4967 8.4967 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 0.0000 0.0000 0.0000 0.0000 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 0.2699-0.2450 ( 8900 PWs) bands (ev): -30.1793 -30.1793 -30.1764 -30.1764 -14.0757 -14.0757 -14.0309 -14.0309 -13.8749 -13.8749 -13.8496 -13.8496 -12.9539 -12.9539 -12.9379 -12.9379 -11.8995 -11.8995 -11.8739 -11.8739 -11.8133 -11.8133 -11.7880 -11.7880 -10.0474 -10.0474 -10.0158 -10.0158 -9.9131 -9.9131 -9.8774 -9.8774 -2.8954 -2.8954 -2.8644 -2.8644 -2.7145 -2.7145 -2.6382 -2.6382 -1.1950 -1.1950 -1.1231 -1.1231 -1.0608 -1.0608 -0.9586 -0.9586 -0.8220 -0.8220 -0.6786 -0.6786 -0.4609 -0.4609 -0.3878 -0.3878 -0.2598 -0.2598 -0.1299 -0.1299 0.0485 0.0485 0.1328 0.1328 1.8242 1.8242 2.0608 2.0608 2.4138 2.4138 2.5007 2.5007 2.6582 2.6582 2.8772 2.8772 2.9569 2.9569 3.0710 3.0710 7.4987 7.4987 7.5840 7.5840 7.8764 7.8764 8.0999 8.0999 8.1453 8.1453 8.2863 8.2863 8.3545 8.3546 8.3776 8.3776 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5398 0.0068 ( 8916 PWs) bands (ev): -30.1807 -30.1807 -30.1749 -30.1749 -14.0769 -14.0769 -13.9867 -13.9867 -13.9030 -13.9030 -13.8818 -13.8818 -12.9543 -12.9543 -12.9310 -12.9310 -11.9040 -11.9040 -11.8758 -11.8758 -11.8325 -11.8325 -11.7628 -11.7628 -10.0274 -10.0274 -9.9902 -9.9902 -9.9168 -9.9168 -9.9120 -9.9120 -2.7507 -2.7507 -2.7456 -2.7456 -2.6974 -2.6974 -2.6588 -2.6588 -1.4150 -1.4150 -1.1630 -1.1630 -1.1107 -1.1107 -0.9880 -0.9880 -0.7946 -0.7946 -0.7112 -0.7112 -0.3928 -0.3928 -0.3379 -0.3379 -0.2281 -0.2281 -0.1389 -0.1389 -0.0273 -0.0273 0.1361 0.1361 2.0244 2.0244 2.0810 2.0810 2.2385 2.2385 2.5204 2.5204 2.5700 2.5700 2.8969 2.8969 2.9725 2.9725 3.1437 3.1437 7.2011 7.2011 7.5607 7.5607 7.6096 7.6096 7.8656 7.8656 8.0712 8.0712 8.2130 8.2130 8.4165 8.4165 8.4682 8.4682 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5398 0.2484 ( 8900 PWs) bands (ev): -30.1793 -30.1793 -30.1764 -30.1764 -14.0841 -14.0841 -13.9940 -13.9940 -13.9224 -13.9224 -13.8424 -13.8424 -12.9514 -12.9514 -12.9380 -12.9380 -11.9012 -11.9012 -11.8851 -11.8851 -11.8130 -11.8130 -11.7782 -11.7782 -10.0303 -10.0303 -9.9724 -9.9724 -9.9355 -9.9355 -9.9092 -9.9092 -2.7768 -2.7768 -2.7238 -2.7238 -2.7015 -2.7015 -2.6336 -2.6336 -1.3949 -1.3949 -1.1926 -1.1926 -1.1288 -1.1288 -0.8406 -0.8406 -0.7994 -0.7994 -0.5923 -0.5923 -0.5029 -0.5029 -0.4724 -0.4724 -0.3345 -0.3345 -0.0989 -0.0989 -0.0408 -0.0408 0.2031 0.2031 1.9800 1.9800 2.0906 2.0906 2.1853 2.1853 2.5320 2.5320 2.6923 2.6923 2.8500 2.8500 2.9515 2.9515 3.1319 3.1319 7.1759 7.1759 7.4445 7.4445 7.8045 7.8045 7.8886 7.8886 8.1171 8.1171 8.2421 8.2421 8.2974 8.2974 8.3561 8.3561 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1017-0.0034 ( 8899 PWs) bands (ev): -30.1808 -30.1808 -30.1750 -30.1750 -14.0614 -14.0614 -14.0106 -14.0106 -13.9364 -13.9364 -13.8276 -13.8276 -12.9578 -12.9578 -12.9309 -12.9309 -11.9036 -11.9036 -11.8666 -11.8666 -11.8259 -11.8259 -11.7749 -11.7749 -10.0512 -10.0512 -10.0115 -10.0115 -9.9323 -9.9323 -9.8589 -9.8589 -2.9093 -2.9093 -2.8443 -2.8443 -2.7120 -2.7120 -2.6567 -2.6567 -1.3117 -1.3117 -1.1316 -1.1316 -1.0440 -1.0440 -0.8023 -0.8023 -0.7712 -0.7712 -0.7032 -0.7032 -0.5868 -0.5868 -0.3936 -0.3936 -0.3037 -0.3037 -0.0426 -0.0426 -0.0133 -0.0133 0.2352 0.2352 1.8561 1.8561 2.0393 2.0393 2.2628 2.2628 2.5546 2.5546 2.7381 2.7381 2.9015 2.9015 2.9778 2.9778 3.0816 3.0816 7.4567 7.4567 7.6266 7.6266 7.7346 7.7346 7.9829 7.9829 8.1447 8.1447 8.3172 8.3172 8.3821 8.3821 8.5647 8.5647 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1017 0.2382 ( 8886 PWs) bands (ev): -30.1793 -30.1793 -30.1764 -30.1764 -14.0755 -14.0755 -14.0256 -14.0256 -13.9087 -13.9087 -13.8199 -13.8199 -12.9572 -12.9572 -12.9354 -12.9354 -11.9022 -11.9022 -11.8700 -11.8700 -11.8181 -11.8181 -11.7860 -11.7860 -10.0476 -10.0476 -10.0046 -10.0046 -9.9195 -9.9195 -9.8807 -9.8807 -2.9105 -2.9105 -2.8810 -2.8810 -2.6670 -2.6670 -2.6540 -2.6540 -1.2320 -1.2320 -1.1727 -1.1727 -0.9473 -0.9473 -0.8965 -0.8965 -0.7756 -0.7756 -0.6767 -0.6767 -0.5207 -0.5207 -0.4232 -0.4232 -0.3899 -0.3899 -0.1149 -0.1149 0.0059 0.0059 0.2506 0.2506 1.8459 1.8459 1.9832 1.9832 2.3392 2.3392 2.6224 2.6224 2.7821 2.7821 2.8772 2.8772 2.9401 2.9401 2.9701 2.9701 7.5243 7.5243 7.6991 7.6991 7.8364 7.8364 7.9670 7.9670 8.1266 8.1266 8.2119 8.2119 8.3262 8.3262 8.4967 8.4967 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1017-0.2450 ( 8900 PWs) bands (ev): -30.1793 -30.1793 -30.1764 -30.1764 -14.0757 -14.0757 -14.0309 -14.0309 -13.8749 -13.8749 -13.8496 -13.8496 -12.9539 -12.9539 -12.9379 -12.9379 -11.8995 -11.8995 -11.8739 -11.8739 -11.8133 -11.8133 -11.7880 -11.7880 -10.0474 -10.0474 -10.0158 -10.0158 -9.9131 -9.9131 -9.8774 -9.8774 -2.8954 -2.8954 -2.8644 -2.8644 -2.7145 -2.7145 -2.6382 -2.6382 -1.1950 -1.1950 -1.1231 -1.1231 -1.0608 -1.0608 -0.9585 -0.9585 -0.8219 -0.8219 -0.6786 -0.6786 -0.4609 -0.4609 -0.3878 -0.3878 -0.2598 -0.2598 -0.1299 -0.1299 0.0485 0.0485 0.1328 0.1328 1.8243 1.8243 2.0607 2.0607 2.4138 2.4138 2.5007 2.5007 2.6582 2.6582 2.8772 2.8772 2.9569 2.9569 3.0710 3.0710 7.4987 7.4987 7.5841 7.5841 7.8764 7.8764 8.0999 8.0999 8.1453 8.1453 8.2863 8.2863 8.3545 8.3545 8.3776 8.3776 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 0.0000 0.0000 0.0000 0.0000 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 0.1682-0.0068 ( 8903 PWs) bands (ev): -30.1807 -30.1807 -30.1749 -30.1749 -14.0228 -14.0228 -14.0056 -14.0056 -13.9590 -13.9590 -13.8363 -13.8363 -12.9695 -12.9695 -12.9349 -12.9349 -11.9329 -11.9329 -11.8700 -11.8700 -11.8288 -11.8288 -11.7906 -11.7906 -10.0430 -10.0430 -9.9778 -9.9778 -9.9157 -9.9157 -9.8489 -9.8489 -2.8635 -2.8635 -2.8512 -2.8512 -2.6315 -2.6315 -2.6249 -2.6249 -1.3147 -1.3147 -1.1858 -1.1858 -0.9888 -0.9888 -0.9075 -0.9075 -0.8498 -0.8498 -0.7602 -0.7602 -0.4666 -0.4666 -0.3876 -0.3876 -0.2343 -0.2343 -0.1092 -0.1092 0.0612 0.0612 0.0690 0.0690 1.7132 1.7132 1.8083 1.8083 2.3943 2.3943 2.8208 2.8208 2.8414 2.8414 2.8908 2.8908 3.0077 3.0077 3.0346 3.0346 7.5213 7.5213 7.6050 7.6050 7.6987 7.6987 7.8875 7.8875 7.9240 7.9240 8.2039 8.2039 8.2158 8.2158 8.2780 8.2780 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 0.0000 0.0000 0.0000 0.0000 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 0.1682 0.2348 ( 8902 PWs) bands (ev): -30.1793 -30.1793 -30.1764 -30.1764 -14.0542 -14.0542 -14.0113 -14.0113 -13.9257 -13.9257 -13.8260 -13.8260 -12.9718 -12.9718 -12.9366 -12.9366 -11.9339 -11.9339 -11.8718 -11.8718 -11.8291 -11.8291 -11.7926 -11.7926 -10.0431 -10.0431 -9.9719 -9.9719 -9.8997 -9.8997 -9.8696 -9.8696 -2.9016 -2.9016 -2.8618 -2.8618 -2.6486 -2.6486 -2.5328 -2.5328 -1.1691 -1.1691 -1.1324 -1.1324 -1.0900 -1.0900 -1.0050 -1.0050 -0.8283 -0.8283 -0.6624 -0.6624 -0.5056 -0.5056 -0.4850 -0.4850 -0.2585 -0.2585 -0.2229 -0.2229 0.0153 0.0153 0.2142 0.2142 1.6271 1.6271 1.9874 1.9874 2.5255 2.5255 2.5617 2.5617 2.7725 2.7725 2.8823 2.8823 2.9743 2.9743 3.1579 3.1579 7.5704 7.5704 7.6815 7.6815 7.6957 7.6957 7.9274 7.9274 7.9726 7.9726 8.0204 8.0204 8.2064 8.2064 8.4060 8.4060 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 0.0000 0.0000 0.0000 0.0000 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 0.1682-0.2484 ( 8916 PWs) bands (ev): -30.1793 -30.1793 -30.1764 -30.1764 -14.0639 -14.0639 -14.0034 -14.0034 -13.8855 -13.8855 -13.8671 -13.8671 -12.9665 -12.9665 -12.9400 -12.9400 -11.9290 -11.9290 -11.8746 -11.8746 -11.8228 -11.8228 -11.7990 -11.7990 -10.0210 -10.0210 -10.0089 -10.0089 -9.8964 -9.8964 -9.8596 -9.8596 -2.8741 -2.8741 -2.8231 -2.8231 -2.6919 -2.6919 -2.5552 -2.5552 -1.3405 -1.3405 -1.1910 -1.1910 -1.0220 -1.0220 -0.8245 -0.8245 -0.8183 -0.8183 -0.7098 -0.7098 -0.4348 -0.4348 -0.3964 -0.3964 -0.3300 -0.3300 -0.2382 -0.2382 0.0113 0.0113 0.1689 0.1689 1.6794 1.6794 2.0145 2.0145 2.2312 2.2312 2.7431 2.7431 2.7576 2.7576 2.8674 2.8674 2.9955 2.9955 3.2109 3.2109 7.5382 7.5382 7.6173 7.6173 7.6721 7.6721 7.8971 7.8971 8.0400 8.0400 8.0510 8.0510 8.2485 8.2485 8.3367 8.3367 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6416 0.0034 ( 8916 PWs) bands (ev): -30.1807 -30.1807 -30.1749 -30.1749 -14.0441 -14.0441 -13.9781 -13.9781 -13.9291 -13.9291 -13.8850 -13.8850 -12.9672 -12.9672 -12.9336 -12.9336 -11.9258 -11.9258 -11.8921 -11.8921 -11.8284 -11.8284 -11.7809 -11.7809 -10.0081 -10.0081 -9.9680 -9.9680 -9.9197 -9.9197 -9.8807 -9.8807 -2.7980 -2.7980 -2.7010 -2.7010 -2.6021 -2.6021 -2.5728 -2.5728 -1.5076 -1.5076 -1.3245 -1.3245 -0.9990 -0.9990 -0.9403 -0.9403 -0.7413 -0.7413 -0.6888 -0.6888 -0.4692 -0.4692 -0.4002 -0.4002 -0.2362 -0.2362 -0.1487 -0.1487 -0.0914 -0.0914 0.1349 0.1349 1.7308 1.7308 1.9623 1.9623 2.4809 2.4809 2.5913 2.5913 2.7098 2.7098 2.9625 2.9625 2.9992 2.9992 3.1321 3.1321 7.3225 7.3225 7.5172 7.5172 7.6377 7.6377 7.7670 7.7670 7.8281 7.8281 7.9490 7.9490 8.0637 8.0637 8.3857 8.3857 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6416 0.2450 ( 8891 PWs) bands (ev): -30.1792 -30.1792 -30.1763 -30.1763 -14.0499 -14.0499 -13.9984 -13.9984 -13.9304 -13.9304 -13.8521 -13.8521 -12.9670 -12.9670 -12.9375 -12.9375 -11.9263 -11.9263 -11.8907 -11.8907 -11.8220 -11.8220 -11.7916 -11.7916 -10.0093 -10.0093 -9.9451 -9.9451 -9.9295 -9.9295 -9.8931 -9.8931 -2.7853 -2.7853 -2.7165 -2.7165 -2.6068 -2.6068 -2.5556 -2.5556 -1.3689 -1.3689 -1.2060 -1.2060 -1.0888 -1.0888 -0.9945 -0.9945 -0.9148 -0.9148 -0.7281 -0.7281 -0.4299 -0.4299 -0.3821 -0.3821 -0.2650 -0.2650 -0.1659 -0.1659 -0.0054 -0.0054 0.1075 0.1075 1.7306 1.7306 2.0282 2.0282 2.4190 2.4190 2.4912 2.4912 2.7026 2.7026 2.9920 2.9920 3.0377 3.0377 3.1620 3.1620 7.2889 7.2889 7.5290 7.5290 7.6123 7.6123 7.7993 7.7993 7.9377 7.9377 7.9538 7.9538 8.0989 8.0989 8.2787 8.2787 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6416-0.2382 ( 8905 PWs) bands (ev): -30.1792 -30.1792 -30.1763 -30.1763 -14.0608 -14.0608 -13.9819 -13.9819 -13.9145 -13.9145 -13.8753 -13.8753 -12.9635 -12.9635 -12.9395 -12.9395 -11.9217 -11.9217 -11.8916 -11.8916 -11.8213 -11.8213 -11.7957 -11.7957 -9.9965 -9.9965 -9.9710 -9.9710 -9.9157 -9.9157 -9.8942 -9.8942 -2.7678 -2.7678 -2.6953 -2.6953 -2.6345 -2.6345 -2.5575 -2.5575 -1.4201 -1.4201 -1.2816 -1.2816 -1.1923 -1.1923 -0.7918 -0.7918 -0.7694 -0.7694 -0.6368 -0.6368 -0.5274 -0.5274 -0.5038 -0.5038 -0.2841 -0.2841 -0.1415 -0.1415 -0.0661 -0.0661 0.1640 0.1640 1.7969 1.7969 1.9650 1.9650 2.3343 2.3343 2.5372 2.5372 2.7695 2.7695 2.9594 2.9594 3.0477 3.0477 3.1545 3.1545 7.2607 7.2607 7.5121 7.5121 7.6115 7.6115 7.8383 7.8383 7.9219 7.9219 8.0657 8.0657 8.0863 8.0863 8.1982 8.1982 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3717-0.0000 ( 8915 PWs) bands (ev): -30.1807 -30.1807 -30.1749 -30.1749 -14.0772 -14.0772 -13.9771 -13.9771 -13.9247 -13.9247 -13.8692 -13.8692 -12.9584 -12.9584 -12.9275 -12.9275 -11.9062 -11.9062 -11.8852 -11.8852 -11.8205 -11.8205 -11.7622 -11.7622 -10.0476 -10.0476 -9.9733 -9.9733 -9.9467 -9.9467 -9.8786 -9.8786 -2.7874 -2.7874 -2.7195 -2.7195 -2.6730 -2.6730 -2.6686 -2.6686 -1.5390 -1.5390 -1.1550 -1.1550 -1.0698 -1.0698 -0.7676 -0.7676 -0.7084 -0.7084 -0.6932 -0.6932 -0.6216 -0.6216 -0.3913 -0.3913 -0.3238 -0.3238 -0.0748 -0.0748 -0.0716 -0.0716 0.2281 0.2281 1.9832 1.9832 2.1630 2.1630 2.2789 2.2789 2.5617 2.5617 2.6867 2.6867 2.7184 2.7184 2.9922 2.9922 3.0669 3.0669 7.1785 7.1785 7.6675 7.6675 7.7759 7.7759 7.8631 7.8631 7.8960 7.8960 8.2017 8.2017 8.3495 8.3495 8.4160 8.4160 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3717 0.2416 ( 8911 PWs) bands (ev): -30.1793 -30.1793 -30.1764 -30.1764 -14.0717 -14.0717 -14.0209 -14.0209 -13.8954 -13.8954 -13.8550 -13.8550 -12.9566 -12.9566 -12.9328 -12.9328 -11.9069 -11.9069 -11.8824 -11.8824 -11.8090 -11.8090 -11.7792 -11.7792 -10.0291 -10.0291 -9.9937 -9.9937 -9.9279 -9.9279 -9.8957 -9.8957 -2.7424 -2.7424 -2.7313 -2.7313 -2.7178 -2.7178 -2.6530 -2.6530 -1.3546 -1.3546 -1.2179 -1.2179 -1.0613 -1.0613 -0.9554 -0.9554 -0.8041 -0.8041 -0.7324 -0.7324 -0.4442 -0.4442 -0.3712 -0.3712 -0.2130 -0.2130 -0.1708 -0.1708 -0.0211 -0.0211 0.1412 0.1412 2.0074 2.0074 2.1019 2.1019 2.3459 2.3459 2.4747 2.4747 2.6787 2.6787 2.7469 2.7469 3.0041 3.0041 3.0599 3.0599 7.2928 7.2928 7.5525 7.5525 7.8044 7.8044 7.9334 7.9334 8.0302 8.0302 8.0952 8.0952 8.1594 8.1594 8.2852 8.2852 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3717-0.2416 ( 8911 PWs) bands (ev): -30.1793 -30.1793 -30.1764 -30.1764 -14.0717 -14.0717 -14.0208 -14.0208 -13.8954 -13.8954 -13.8550 -13.8550 -12.9566 -12.9566 -12.9328 -12.9328 -11.9069 -11.9069 -11.8824 -11.8824 -11.8090 -11.8090 -11.7792 -11.7792 -10.0291 -10.0291 -9.9937 -9.9937 -9.9279 -9.9279 -9.8957 -9.8957 -2.7424 -2.7424 -2.7313 -2.7313 -2.7178 -2.7178 -2.6530 -2.6530 -1.3546 -1.3546 -1.2179 -1.2179 -1.0613 -1.0613 -0.9554 -0.9554 -0.8041 -0.8041 -0.7324 -0.7324 -0.4442 -0.4442 -0.3712 -0.3712 -0.2130 -0.2130 -0.1708 -0.1708 -0.0211 -0.0211 0.1412 0.1412 2.0074 2.0074 2.1019 2.1019 2.3459 2.3459 2.4747 2.4747 2.6787 2.6787 2.7469 2.7469 3.0040 3.0040 3.0599 3.0599 7.2928 7.2928 7.5525 7.5525 7.8044 7.8044 7.9334 7.9334 8.0302 8.0302 8.0952 8.0952 8.1594 8.1594 8.2852 8.2852 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 0.0000 0.0000 0.0000 0.0000 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 0.2035 0.0068 ( 8916 PWs) bands (ev): -30.1807 -30.1807 -30.1749 -30.1749 -14.0769 -14.0769 -13.9866 -13.9866 -13.9031 -13.9031 -13.8818 -13.8818 -12.9543 -12.9543 -12.9310 -12.9310 -11.9040 -11.9040 -11.8758 -11.8758 -11.8325 -11.8325 -11.7628 -11.7628 -10.0274 -10.0274 -9.9902 -9.9902 -9.9168 -9.9168 -9.9120 -9.9120 -2.7507 -2.7507 -2.7456 -2.7456 -2.6974 -2.6974 -2.6588 -2.6588 -1.4150 -1.4150 -1.1630 -1.1630 -1.1107 -1.1107 -0.9880 -0.9880 -0.7947 -0.7947 -0.7111 -0.7111 -0.3927 -0.3927 -0.3379 -0.3379 -0.2281 -0.2281 -0.1388 -0.1388 -0.0272 -0.0272 0.1360 0.1360 2.0244 2.0244 2.0810 2.0810 2.2385 2.2385 2.5204 2.5204 2.5700 2.5700 2.8969 2.8969 2.9725 2.9725 3.1437 3.1437 7.2011 7.2011 7.5607 7.5607 7.6096 7.6096 7.8656 7.8656 8.0712 8.0712 8.2130 8.2130 8.4164 8.4164 8.4683 8.4683 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 0.0000 0.0000 0.0000 0.0000 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 0.2035 0.2484 ( 8900 PWs) bands (ev): -30.1793 -30.1793 -30.1764 -30.1764 -14.0841 -14.0841 -13.9940 -13.9940 -13.9224 -13.9224 -13.8425 -13.8425 -12.9514 -12.9514 -12.9380 -12.9380 -11.9012 -11.9012 -11.8851 -11.8851 -11.8130 -11.8130 -11.7782 -11.7782 -10.0303 -10.0303 -9.9724 -9.9724 -9.9355 -9.9355 -9.9092 -9.9092 -2.7768 -2.7768 -2.7238 -2.7238 -2.7015 -2.7015 -2.6336 -2.6336 -1.3949 -1.3949 -1.1926 -1.1926 -1.1287 -1.1287 -0.8407 -0.8407 -0.7994 -0.7994 -0.5923 -0.5923 -0.5029 -0.5029 -0.4724 -0.4724 -0.3345 -0.3345 -0.0989 -0.0989 -0.0408 -0.0408 0.2031 0.2031 1.9801 1.9801 2.0906 2.0906 2.1853 2.1853 2.5320 2.5320 2.6923 2.6923 2.8500 2.8500 2.9515 2.9515 3.1319 3.1319 7.1759 7.1759 7.4446 7.4446 7.8045 7.8045 7.8885 7.8885 8.1171 8.1171 8.2421 8.2421 8.2974 8.2974 8.3561 8.3561 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 0.0000 0.0000 0.0000 0.0000 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 0.4734 0.0034 ( 8916 PWs) bands (ev): -30.1807 -30.1807 -30.1749 -30.1749 -14.0441 -14.0441 -13.9780 -13.9780 -13.9291 -13.9291 -13.8850 -13.8850 -12.9672 -12.9672 -12.9336 -12.9336 -11.9258 -11.9258 -11.8921 -11.8921 -11.8284 -11.8284 -11.7809 -11.7809 -10.0081 -10.0081 -9.9680 -9.9680 -9.9197 -9.9197 -9.8807 -9.8807 -2.7980 -2.7980 -2.7010 -2.7010 -2.6021 -2.6021 -2.5728 -2.5728 -1.5076 -1.5076 -1.3245 -1.3245 -0.9990 -0.9990 -0.9404 -0.9404 -0.7413 -0.7413 -0.6888 -0.6888 -0.4693 -0.4693 -0.4001 -0.4001 -0.2362 -0.2362 -0.1487 -0.1487 -0.0914 -0.0914 0.1349 0.1349 1.7308 1.7308 1.9623 1.9623 2.4809 2.4809 2.5913 2.5913 2.7098 2.7098 2.9625 2.9625 2.9992 2.9992 3.1321 3.1321 7.3224 7.3224 7.5172 7.5172 7.6377 7.6377 7.7670 7.7670 7.8281 7.8281 7.9490 7.9490 8.0637 8.0637 8.3857 8.3857 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 0.0000 0.0000 0.0000 0.0000 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 0.4734 0.2450 ( 8891 PWs) bands (ev): -30.1792 -30.1792 -30.1763 -30.1763 -14.0499 -14.0499 -13.9984 -13.9984 -13.9304 -13.9304 -13.8522 -13.8522 -12.9670 -12.9670 -12.9375 -12.9375 -11.9263 -11.9263 -11.8907 -11.8907 -11.8220 -11.8220 -11.7916 -11.7916 -10.0093 -10.0093 -9.9451 -9.9451 -9.9295 -9.9295 -9.8931 -9.8931 -2.7853 -2.7853 -2.7165 -2.7165 -2.6068 -2.6068 -2.5556 -2.5556 -1.3689 -1.3689 -1.2060 -1.2060 -1.0888 -1.0888 -0.9945 -0.9945 -0.9148 -0.9148 -0.7281 -0.7281 -0.4300 -0.4300 -0.3821 -0.3821 -0.2650 -0.2650 -0.1658 -0.1658 -0.0054 -0.0054 0.1074 0.1074 1.7306 1.7306 2.0282 2.0282 2.4190 2.4190 2.4912 2.4912 2.7026 2.7026 2.9920 2.9920 3.0377 3.0377 3.1620 3.1620 7.2889 7.2889 7.5290 7.5290 7.6123 7.6123 7.7993 7.7993 7.9377 7.9377 7.9538 7.9538 8.0989 8.0989 8.2787 8.2787 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 0.0000 0.0000 0.0000 0.0000 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 0.4734-0.2382 ( 8905 PWs) bands (ev): -30.1792 -30.1792 -30.1763 -30.1763 -14.0608 -14.0608 -13.9818 -13.9818 -13.9145 -13.9145 -13.8753 -13.8753 -12.9635 -12.9635 -12.9395 -12.9395 -11.9217 -11.9217 -11.8916 -11.8916 -11.8213 -11.8213 -11.7957 -11.7957 -9.9965 -9.9965 -9.9710 -9.9710 -9.9157 -9.9157 -9.8942 -9.8942 -2.7678 -2.7678 -2.6953 -2.6953 -2.6345 -2.6345 -2.5575 -2.5575 -1.4201 -1.4201 -1.2817 -1.2817 -1.1923 -1.1923 -0.7918 -0.7918 -0.7694 -0.7694 -0.6368 -0.6368 -0.5274 -0.5274 -0.5038 -0.5038 -0.2841 -0.2841 -0.1415 -0.1415 -0.0661 -0.0661 0.1640 0.1640 1.7969 1.7969 1.9650 1.9650 2.3343 2.3343 2.5372 2.5372 2.7695 2.7695 2.9594 2.9594 3.0477 3.0477 3.1545 3.1545 7.2607 7.2607 7.5121 7.5121 7.6115 7.6115 7.8382 7.8382 7.9219 7.9219 8.0657 8.0657 8.0863 8.0863 8.1982 8.1982 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3363 0.0136 ( 8922 PWs) bands (ev): -30.1806 -30.1806 -30.1748 -30.1748 -14.0007 -14.0007 -13.9726 -13.9726 -13.9405 -13.9405 -13.9102 -13.9102 -12.9724 -12.9724 -12.9445 -12.9445 -11.9435 -11.9435 -11.9030 -11.9030 -11.8355 -11.8355 -11.7958 -11.7958 -10.0236 -10.0236 -9.9306 -9.9306 -9.9065 -9.9065 -9.8462 -9.8462 -2.7566 -2.7566 -2.7379 -2.7379 -2.5645 -2.5645 -2.4710 -2.4710 -1.5495 -1.5495 -1.3307 -1.3307 -1.1053 -1.1053 -0.6794 -0.6794 -0.6623 -0.6623 -0.6135 -0.6135 -0.6094 -0.6094 -0.4661 -0.4661 -0.4618 -0.4618 -0.1482 -0.1482 -0.0901 -0.0901 0.1210 0.1210 1.4033 1.4033 1.8886 1.8886 2.6611 2.6611 2.7378 2.7378 2.8873 2.8873 2.9034 2.9034 2.9655 2.9655 3.2658 3.2658 7.2273 7.2273 7.3110 7.3110 7.4913 7.4913 7.7297 7.7297 7.8214 7.8214 7.8412 7.8412 8.1121 8.1121 8.1657 8.1657 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3363 0.2552 ( 8927 PWs) bands (ev): -30.1792 -30.1792 -30.1763 -30.1763 -14.0185 -14.0185 -13.9922 -13.9922 -13.9184 -13.9184 -13.8908 -13.8908 -12.9665 -12.9665 -12.9525 -12.9525 -11.9324 -11.9324 -11.9116 -11.9116 -11.8286 -11.8286 -11.8089 -11.8089 -10.0056 -10.0056 -9.9564 -9.9564 -9.8900 -9.8900 -9.8555 -9.8555 -2.7242 -2.7242 -2.7182 -2.7182 -2.5538 -2.5538 -2.5276 -2.5276 -1.3871 -1.3871 -1.2584 -1.2584 -1.1021 -1.1021 -0.8814 -0.8814 -0.8300 -0.8300 -0.7825 -0.7825 -0.5606 -0.5606 -0.4913 -0.4913 -0.2612 -0.2612 -0.1104 -0.1104 -0.0430 -0.0430 0.0725 0.0725 1.5413 1.5413 1.7818 1.7818 2.6061 2.6061 2.6141 2.6141 2.9278 2.9278 2.9454 2.9454 3.0794 3.0794 3.2252 3.2252 7.1847 7.1847 7.3355 7.3355 7.5501 7.5501 7.7991 7.7991 7.8813 7.8813 7.9795 7.9795 8.0063 8.0063 8.1474 8.1474 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 0.0000 0.0000 0.0000 0.0000 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 3.7433 ev ! total energy = -356.15737162 Ry Harris-Foulkes estimate = -356.15737162 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.00083344 Ry hartree contribution = 81.96366256 Ry xc contribution = -98.15839718 Ry ewald contribution = -235.96180357 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SrC2xSNx2.save init_run : 3.57s CPU 3.71s WALL ( 1 calls) electrons : 102.83s CPU 104.23s WALL ( 1 calls) Called by init_run: wfcinit : 2.92s CPU 2.98s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 87.92s CPU 89.06s WALL ( 11 calls) sum_band : 13.18s CPU 13.38s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.10s WALL ( 12 calls) newd : 1.61s CPU 1.64s WALL ( 12 calls) mix_rho : 0.06s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.25s WALL ( 598 calls) cegterg : 85.20s CPU 86.13s WALL ( 286 calls) Called by sum_band: sum_band:bec : 2.29s CPU 2.29s WALL ( 286 calls) addusdens : 1.08s CPU 1.07s WALL ( 11 calls) Called by *egterg: h_psi : 52.72s CPU 53.61s WALL ( 1195 calls) s_psi : 4.69s CPU 4.60s WALL ( 1195 calls) g_psi : 0.09s CPU 0.08s WALL ( 883 calls) cdiaghg : 21.76s CPU 21.83s WALL ( 1169 calls) cegterg:over : 3.72s CPU 3.67s WALL ( 883 calls) cegterg:upda : 2.20s CPU 2.22s WALL ( 883 calls) cegterg:last : 0.84s CPU 0.83s WALL ( 286 calls) cdiaghg:chol : 0.95s CPU 0.99s WALL ( 1169 calls) cdiaghg:inve : 0.62s CPU 0.66s WALL ( 1169 calls) cdiaghg:para : 1.35s CPU 1.38s WALL ( 2338 calls) Called by h_psi: h_psi:vloc : 42.04s CPU 42.96s WALL ( 1195 calls) h_psi:vnl : 10.52s CPU 10.51s WALL ( 1195 calls) add_vuspsi : 5.27s CPU 5.40s WALL ( 1195 calls) General routines calbec : 7.02s CPU 6.85s WALL ( 1481 calls) fft : 0.21s CPU 0.24s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 46.47s CPU 47.49s WALL ( 374256 calls) interpolate : 0.08s CPU 0.09s WALL ( 92 calls) Parallel routines fft_scatter : 32.80s CPU 33.28s WALL ( 374704 calls) PWSCF : 1m53.75s CPU 1m58.55s WALL This run was terminated on: 4:26:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=