Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:34 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 92 23 6 7822 967 142 Max 93 24 8 7827 997 147 Sum 6625 1657 469 563335 70623 10345 bravais-lattice index = 14 lattice parameter (alat) = 8.7702 a.u. unit-cell volume = 2064.8606 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 639.0000 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)= 8.770218 celldm(2)= 1.690584 celldm(3)= 1.810601 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.690584 0.000000 ) a(3) = ( 0.000000 0.000000 1.810601 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.591512 -0.000000 ) b(3) = ( 0.000000 0.000000 0.552303 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Cd 12.00 112.41100 Cd( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8452920 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9053006 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8452920 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9053006 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8452920 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9053006 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8452920 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9053006 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1841009), wk = 0.0444444 k( 3) = ( 0.0000000 0.1971705 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1971705 0.1841009), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1841009), wk = 0.0888889 k( 7) = ( 0.2000000 0.1971705 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1971705 0.1841009), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1841009), wk = 0.0888889 k( 11) = ( 0.4000000 0.1971705 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1971705 0.1841009), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 563335 G-vectors FFT dimensions: ( 72, 120, 128) Smooth grid: 70623 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 260, 124) NL pseudopotentials 0.65 Mb ( 130, 328) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7824) G-vector shells 0.03 Mb ( 3958) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.97 Mb ( 260, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.24 Mb ( 328, 2, 124) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 103.95134, renormalised to 104.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 58.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 6.2 total cpu time spent up to now is 25.2 secs total energy = -729.79899924 Ry Harris-Foulkes estimate = -729.87631630 Ry estimated scf accuracy < 0.16960831 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 5.0 total cpu time spent up to now is 34.5 secs total energy = -729.82197365 Ry Harris-Foulkes estimate = -729.86107988 Ry estimated scf accuracy < 0.06518799 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-05, avg # of iterations = 4.4 total cpu time spent up to now is 42.8 secs total energy = -729.83964980 Ry Harris-Foulkes estimate = -729.84495296 Ry estimated scf accuracy < 0.01173392 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 3.8 total cpu time spent up to now is 49.6 secs total energy = -729.84228367 Ry Harris-Foulkes estimate = -729.84276933 Ry estimated scf accuracy < 0.00136372 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 4.0 total cpu time spent up to now is 56.5 secs total energy = -729.84255122 Ry Harris-Foulkes estimate = -729.84256080 Ry estimated scf accuracy < 0.00002608 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 4.4 total cpu time spent up to now is 65.8 secs total energy = -729.84257630 Ry Harris-Foulkes estimate = -729.84258056 Ry estimated scf accuracy < 0.00000938 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 72.4 secs total energy = -729.84257745 Ry Harris-Foulkes estimate = -729.84257805 Ry estimated scf accuracy < 0.00000110 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 4.2 total cpu time spent up to now is 80.1 secs total energy = -729.84257779 Ry Harris-Foulkes estimate = -729.84257780 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-11, avg # of iterations = 3.1 total cpu time spent up to now is 87.7 secs total energy = -729.84257780 Ry Harris-Foulkes estimate = -729.84257780 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 94.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8819 PWs) bands (ev): -26.6209 -26.6209 -26.6110 -26.6110 -26.6027 -26.6027 -26.5930 -26.5930 -9.5143 -9.5143 -9.4809 -9.4809 -9.4605 -9.4605 -9.4034 -9.4034 -8.4373 -8.4373 -8.4146 -8.4146 -8.3912 -8.3912 -8.3386 -8.3386 -8.2737 -8.2737 -8.2617 -8.2617 -8.2501 -8.2501 -8.2381 -8.2381 -0.6651 -0.6651 -0.5727 -0.5727 -0.5274 -0.5274 -0.4899 -0.4899 -0.3520 -0.3520 -0.3451 -0.3451 -0.3115 -0.3115 -0.2940 -0.2940 -0.2779 -0.2779 0.0209 0.0209 0.0623 0.0623 0.1885 0.1885 0.3039 0.3039 0.3503 0.3503 0.3701 0.3701 0.3740 0.3740 0.4176 0.4176 0.4406 0.4406 0.4782 0.4782 0.4805 0.4805 0.5250 0.5250 1.1913 1.1913 1.4953 1.4953 1.5519 1.5519 4.3145 4.3145 4.5515 4.5515 5.9231 5.9231 6.3373 6.3373 6.6536 6.6536 7.5823 7.5823 7.7885 7.7885 7.8217 7.8217 8.3215 8.3215 8.5524 8.5524 8.9414 8.9414 9.0853 9.0853 9.2235 9.2235 9.3914 9.3914 9.4772 9.4772 10.0879 10.0879 10.4920 10.4920 10.8047 10.8047 10.8526 10.8526 10.8807 10.8807 11.2965 11.2965 11.4024 11.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5066 0.5066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1841 ( 8822 PWs) bands (ev): -26.6192 -26.6192 -26.6147 -26.6147 -26.5991 -26.5991 -26.5948 -26.5948 -9.5089 -9.5089 -9.4950 -9.4950 -9.4403 -9.4403 -9.4144 -9.4144 -8.4317 -8.4317 -8.4207 -8.4207 -8.3768 -8.3768 -8.3500 -8.3500 -8.2720 -8.2720 -8.2649 -8.2649 -8.2485 -8.2485 -8.2428 -8.2428 -0.6426 -0.6426 -0.5975 -0.5975 -0.4907 -0.4907 -0.4851 -0.4851 -0.3456 -0.3456 -0.3286 -0.3286 -0.2929 -0.2929 -0.2848 -0.2848 -0.2053 -0.2053 -0.0238 -0.0238 0.0998 0.0998 0.1799 0.1799 0.3201 0.3201 0.3508 0.3508 0.3588 0.3588 0.3922 0.3922 0.4122 0.4122 0.4397 0.4397 0.4605 0.4605 0.4844 0.4844 0.5299 0.5299 0.7366 0.7366 1.5920 1.5920 1.6814 1.6814 4.3775 4.3775 5.2385 5.2385 5.4212 5.4212 6.2959 6.2959 6.9622 6.9622 7.2166 7.2166 7.6492 7.6492 7.7505 7.7505 7.8057 7.8057 8.0656 8.0656 8.6932 8.6932 8.7773 8.7773 9.2791 9.2791 9.9035 9.9035 10.1562 10.1562 10.3398 10.3398 10.8460 10.8460 10.9752 10.9752 11.1437 11.1437 11.2449 11.2449 11.3370 11.3371 11.6451 11.6451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1972-0.0000 ( 8810 PWs) bands (ev): -26.6185 -26.6185 -26.6135 -26.6135 -26.6003 -26.6003 -26.5955 -26.5955 -9.5052 -9.5052 -9.4887 -9.4887 -9.4451 -9.4451 -9.4168 -9.4168 -8.4250 -8.4250 -8.4161 -8.4161 -8.3602 -8.3602 -8.3353 -8.3353 -8.2952 -8.2952 -8.2909 -8.2909 -8.2493 -8.2493 -8.2403 -8.2403 -0.6523 -0.6523 -0.6090 -0.6090 -0.4662 -0.4662 -0.4594 -0.4594 -0.3514 -0.3514 -0.3477 -0.3477 -0.2929 -0.2929 -0.2869 -0.2869 -0.1802 -0.1802 -0.0018 -0.0018 0.0869 0.0869 0.1767 0.1767 0.3078 0.3078 0.3403 0.3403 0.3525 0.3525 0.3784 0.3784 0.4317 0.4317 0.4480 0.4480 0.4586 0.4586 0.5012 0.5012 0.5313 0.5313 0.7821 0.7821 1.5645 1.5645 1.5948 1.5948 4.3690 4.3690 4.3760 4.3760 5.9846 5.9846 6.6892 6.6892 7.4770 7.4770 7.4931 7.4931 7.5767 7.5767 7.9261 7.9261 8.4107 8.4107 8.4570 8.4570 8.7711 8.7711 8.8337 8.8337 9.1009 9.1009 9.2790 9.2790 9.5306 9.5306 10.1356 10.1356 10.4158 10.4158 10.4798 10.4798 10.7956 10.7956 10.9510 10.9510 11.2220 11.2220 11.3938 11.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2454 0.2454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1972 0.1841 ( 8817 PWs) bands (ev): -26.6174 -26.6174 -26.6149 -26.6149 -26.5989 -26.5989 -26.5965 -26.5965 -9.5009 -9.5009 -9.4926 -9.4926 -9.4380 -9.4380 -9.4238 -9.4238 -8.4198 -8.4198 -8.4145 -8.4145 -8.3560 -8.3560 -8.3418 -8.3418 -8.2974 -8.2974 -8.2944 -8.2944 -8.2474 -8.2474 -8.2431 -8.2431 -0.6374 -0.6374 -0.6150 -0.6150 -0.4702 -0.4702 -0.4657 -0.4657 -0.3398 -0.3398 -0.3298 -0.3298 -0.3004 -0.3004 -0.2923 -0.2923 -0.0974 -0.0974 -0.0079 -0.0079 0.0900 0.0900 0.1458 0.1458 0.3327 0.3327 0.3422 0.3422 0.3719 0.3719 0.3917 0.3917 0.4198 0.4198 0.4312 0.4312 0.4918 0.4918 0.5046 0.5046 0.5549 0.5549 0.7648 0.7648 1.3180 1.3180 1.5084 1.5084 4.6453 4.6453 5.0463 5.0463 5.6911 5.6911 6.4605 6.4605 6.8451 6.8451 7.4350 7.4350 7.5534 7.5534 7.5640 7.5640 8.1206 8.1206 8.4566 8.4566 8.6026 8.6026 8.7673 8.7673 9.4576 9.4576 9.6246 9.6246 10.0573 10.0573 10.1537 10.1537 10.6359 10.6359 10.6541 10.6541 11.0580 11.0580 11.0906 11.0906 11.3324 11.3324 11.3603 11.3603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 8812 PWs) bands (ev): -26.6186 -26.6186 -26.6087 -26.6087 -26.6038 -26.6038 -26.5942 -26.5942 -9.5121 -9.5121 -9.4793 -9.4793 -9.4683 -9.4683 -9.4169 -9.4169 -8.4348 -8.4348 -8.4260 -8.4260 -8.3709 -8.3709 -8.3565 -8.3565 -8.2910 -8.2910 -8.2779 -8.2779 -8.2581 -8.2581 -8.2393 -8.2393 -0.6531 -0.6531 -0.5964 -0.5964 -0.4959 -0.4959 -0.4708 -0.4708 -0.3357 -0.3357 -0.3184 -0.3184 -0.2997 -0.2997 -0.2755 -0.2755 -0.1559 -0.1559 -0.0712 -0.0712 0.1608 0.1608 0.2469 0.2469 0.3318 0.3318 0.3424 0.3424 0.3609 0.3609 0.3829 0.3829 0.4241 0.4241 0.4518 0.4518 0.4743 0.4743 0.4806 0.4806 0.4922 0.4922 1.3180 1.3180 1.6067 1.6067 1.6622 1.6622 4.2716 4.2716 4.7826 4.7826 5.9789 5.9789 6.0945 6.0945 6.1368 6.1368 6.4207 6.4207 7.2970 7.2970 7.4356 7.4356 7.6502 7.6502 7.9898 7.9898 8.6256 8.6256 8.8614 8.8614 9.3799 9.3799 9.8470 9.8470 10.4986 10.4986 10.5793 10.5793 10.6106 10.6106 10.8274 10.8274 11.3754 11.3754 11.4905 11.4905 11.6134 11.6134 11.7549 11.7549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1841 ( 8810 PWs) bands (ev): -26.6169 -26.6169 -26.6127 -26.6127 -26.5999 -26.5999 -26.5957 -26.5957 -9.5073 -9.5073 -9.4944 -9.4944 -9.4486 -9.4486 -9.4264 -9.4264 -8.4315 -8.4315 -8.4235 -8.4235 -8.3723 -8.3723 -8.3626 -8.3626 -8.2887 -8.2887 -8.2786 -8.2786 -8.2545 -8.2545 -8.2434 -8.2434 -0.6366 -0.6366 -0.6027 -0.6027 -0.5118 -0.5118 -0.4495 -0.4495 -0.3361 -0.3361 -0.3246 -0.3246 -0.3029 -0.3029 -0.2807 -0.2807 -0.1066 -0.1066 -0.0134 -0.0134 0.1579 0.1579 0.2563 0.2563 0.3278 0.3278 0.3530 0.3530 0.3725 0.3725 0.3847 0.3847 0.4267 0.4267 0.4480 0.4480 0.4659 0.4659 0.4926 0.4926 0.5324 0.5324 0.9036 0.9036 1.6743 1.6743 1.7538 1.7538 4.4426 4.4426 5.1987 5.1987 5.4241 5.4241 5.9986 5.9986 6.2857 6.2857 6.7481 6.7481 6.7945 6.7945 7.4169 7.4169 7.8304 7.8304 7.9311 7.9311 8.3318 8.3318 8.4803 8.4803 9.6998 9.6998 10.2303 10.2303 10.3370 10.3370 10.4809 10.4809 10.7481 10.7481 11.2176 11.2176 11.2429 11.2429 11.5285 11.5285 11.5855 11.5855 11.6441 11.6441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1972-0.0000 ( 8808 PWs) bands (ev): -26.6161 -26.6161 -26.6112 -26.6112 -26.6014 -26.6014 -26.5966 -26.5966 -9.5031 -9.5031 -9.4869 -9.4869 -9.4544 -9.4544 -9.4289 -9.4289 -8.4234 -8.4234 -8.4162 -8.4162 -8.3573 -8.3573 -8.3521 -8.3521 -8.3087 -8.3087 -8.2858 -8.2858 -8.2677 -8.2677 -8.2498 -8.2498 -0.6487 -0.6487 -0.5975 -0.5975 -0.5132 -0.5132 -0.4410 -0.4410 -0.3348 -0.3348 -0.3221 -0.3221 -0.2954 -0.2954 -0.2850 -0.2850 -0.1071 -0.1071 -0.0016 -0.0016 0.1467 0.1467 0.2545 0.2545 0.3353 0.3353 0.3450 0.3450 0.3631 0.3631 0.3795 0.3795 0.4307 0.4307 0.4596 0.4596 0.4743 0.4743 0.4844 0.4844 0.5402 0.5402 0.9344 0.9344 1.6555 1.6555 1.7161 1.7161 4.3686 4.3686 4.5474 4.5474 5.8471 5.8471 6.2104 6.2104 6.5965 6.5965 6.8933 6.8933 7.1701 7.1701 7.6065 7.6065 7.7799 7.7799 7.9009 7.9009 8.3808 8.3808 8.4639 8.4639 9.5187 9.5187 9.9009 9.9009 10.3045 10.3045 10.3326 10.3326 10.6250 10.6250 10.7630 10.7630 10.8895 10.8895 11.1766 11.1766 11.5878 11.5878 11.7347 11.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1972 0.1841 ( 8824 PWs) bands (ev): -26.6151 -26.6151 -26.6127 -26.6127 -26.5999 -26.5999 -26.5976 -26.5976 -9.4994 -9.4994 -9.4914 -9.4914 -9.4476 -9.4476 -9.4350 -9.4350 -8.4205 -8.4205 -8.4152 -8.4152 -8.3578 -8.3578 -8.3543 -8.3543 -8.3057 -8.3057 -8.2959 -8.2959 -8.2600 -8.2600 -8.2523 -8.2523 -0.6344 -0.6344 -0.6081 -0.6081 -0.4994 -0.4994 -0.4547 -0.4547 -0.3330 -0.3330 -0.3266 -0.3266 -0.2966 -0.2966 -0.2878 -0.2878 -0.0653 -0.0653 0.0055 0.0055 0.1562 0.1562 0.2244 0.2244 0.3418 0.3418 0.3498 0.3498 0.3778 0.3778 0.3871 0.3871 0.4345 0.4345 0.4513 0.4513 0.4698 0.4698 0.4861 0.4861 0.6430 0.6430 0.9014 0.9014 1.4757 1.4757 1.6241 1.6241 4.6441 4.6441 5.0302 5.0302 5.4132 5.4132 5.8531 5.8531 6.7250 6.7250 6.9281 6.9281 7.0688 7.0688 7.6195 7.6195 7.6624 7.6624 7.9690 7.9690 8.1460 8.1460 8.5401 8.5401 9.7175 9.7175 10.0685 10.0685 10.1930 10.1930 10.2825 10.2825 10.4530 10.4530 10.9990 10.9990 11.1340 11.1340 11.4197 11.4197 11.5154 11.5154 11.8125 11.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 8788 PWs) bands (ev): -26.6130 -26.6130 -26.6073 -26.6073 -26.6033 -26.6033 -26.5977 -26.5977 -9.5036 -9.5036 -9.4868 -9.4868 -9.4700 -9.4700 -9.4465 -9.4465 -8.4379 -8.4379 -8.4252 -8.4252 -8.3704 -8.3704 -8.3495 -8.3495 -8.3321 -8.3321 -8.3129 -8.3129 -8.2540 -8.2540 -8.2474 -8.2474 -0.6401 -0.6401 -0.6271 -0.6271 -0.5014 -0.5014 -0.4884 -0.4884 -0.3173 -0.3173 -0.3079 -0.3079 -0.2897 -0.2897 -0.2758 -0.2758 -0.0257 -0.0257 0.0600 0.0600 0.1906 0.1906 0.2837 0.2837 0.3454 0.3454 0.3562 0.3562 0.3741 0.3741 0.4067 0.4067 0.4257 0.4257 0.4532 0.4532 0.4616 0.4616 0.4732 0.4732 0.8899 0.8899 1.5645 1.5645 1.6731 1.6731 1.7684 1.7684 4.1804 4.1804 4.7080 4.7080 4.8352 4.8352 5.4641 5.4641 5.8688 5.8688 6.7284 6.7284 6.9354 6.9354 7.2269 7.2269 7.4008 7.4008 7.6411 7.6411 8.0866 8.0866 8.1634 8.1634 9.3202 9.3202 9.8329 9.8329 10.1088 10.1088 10.6484 10.6484 11.0000 11.0000 11.1900 11.1900 11.3255 11.3255 11.6416 11.6416 11.8676 11.8676 12.0963 12.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1841 ( 8829 PWs) bands (ev): -26.6120 -26.6120 -26.6095 -26.6095 -26.6011 -26.6011 -26.5986 -26.5986 -9.5008 -9.5008 -9.4933 -9.4933 -9.4624 -9.4624 -9.4515 -9.4515 -8.4313 -8.4313 -8.4229 -8.4229 -8.3816 -8.3816 -8.3741 -8.3741 -8.3116 -8.3116 -8.3036 -8.3036 -8.2538 -8.2538 -8.2491 -8.2491 -0.6236 -0.6236 -0.6079 -0.6079 -0.5280 -0.5280 -0.4946 -0.4946 -0.3194 -0.3194 -0.3071 -0.3071 -0.2925 -0.2925 -0.2797 -0.2797 0.0149 0.0149 0.0887 0.0887 0.1662 0.1662 0.2384 0.2384 0.3471 0.3471 0.3553 0.3553 0.3854 0.3854 0.4009 0.4009 0.4272 0.4272 0.4507 0.4507 0.4685 0.4685 0.4767 0.4767 1.0310 1.0310 1.3688 1.3688 1.7030 1.7030 1.7529 1.7529 4.0766 4.0766 4.3101 4.3101 5.1994 5.1994 5.5890 5.5890 6.1390 6.1390 6.7464 6.7464 7.0195 7.0195 7.0708 7.0708 7.6860 7.6860 7.7324 7.7324 7.8795 7.8795 8.1220 8.1220 9.1850 9.1850 9.4441 9.4441 10.2068 10.2068 10.6753 10.6753 10.7883 10.7883 10.9213 10.9213 11.0060 11.0060 11.4170 11.4170 12.2284 12.2284 12.2917 12.2917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1972-0.0000 ( 8820 PWs) bands (ev): -26.6105 -26.6105 -26.6057 -26.6057 -26.6049 -26.6049 -26.6001 -26.6001 -9.4944 -9.4944 -9.4782 -9.4782 -9.4752 -9.4752 -9.4557 -9.4557 -8.4212 -8.4212 -8.4067 -8.4067 -8.3836 -8.3836 -8.3623 -8.3623 -8.3193 -8.3193 -8.2995 -8.2995 -8.2769 -8.2769 -8.2662 -8.2662 -0.6359 -0.6359 -0.6022 -0.6022 -0.5358 -0.5358 -0.4848 -0.4848 -0.3123 -0.3123 -0.3038 -0.3038 -0.2938 -0.2938 -0.2858 -0.2858 -0.0159 -0.0159 0.0824 0.0824 0.1721 0.1721 0.2792 0.2792 0.3469 0.3469 0.3594 0.3594 0.3751 0.3751 0.3985 0.3985 0.4271 0.4271 0.4486 0.4486 0.4656 0.4656 0.4700 0.4700 1.0283 1.0283 1.3821 1.3821 1.6341 1.6341 1.7651 1.7651 4.3719 4.3719 4.7068 4.7068 4.9097 4.9097 5.2900 5.2900 6.0778 6.0778 6.7885 6.7885 6.9376 6.9376 7.0705 7.0705 7.4244 7.4244 7.6393 7.6393 7.9011 7.9011 8.0504 8.0504 9.7144 9.7144 10.1268 10.1268 10.2626 10.2626 10.3102 10.3102 10.6732 10.6732 10.8356 10.8356 11.3341 11.3341 11.4172 11.4172 12.1707 12.1707 12.3182 12.3183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1972 0.1841 ( 8835 PWs) bands (ev): -26.6098 -26.6098 -26.6079 -26.6079 -26.6027 -26.6027 -26.6008 -26.6008 -9.4922 -9.4922 -9.4858 -9.4858 -9.4672 -9.4672 -9.4592 -9.4592 -8.4197 -8.4197 -8.4130 -8.4130 -8.3782 -8.3782 -8.3694 -8.3694 -8.3131 -8.3131 -8.3041 -8.3041 -8.2710 -8.2710 -8.2659 -8.2659 -0.6190 -0.6190 -0.5896 -0.5896 -0.5482 -0.5482 -0.5043 -0.5043 -0.3113 -0.3113 -0.3041 -0.3041 -0.2919 -0.2919 -0.2857 -0.2857 0.0235 0.0235 0.1050 0.1050 0.1471 0.1471 0.2273 0.2273 0.3542 0.3542 0.3609 0.3609 0.3874 0.3874 0.3983 0.3983 0.4321 0.4321 0.4467 0.4467 0.4650 0.4650 0.4707 0.4707 1.1391 1.1391 1.3375 1.3375 1.6278 1.6278 1.6961 1.6961 4.2793 4.2793 4.5138 4.5138 4.8412 4.8412 5.0960 5.0960 6.5579 6.5579 7.0964 7.0964 7.1768 7.1768 7.2404 7.2404 7.5649 7.5649 7.7809 7.7809 7.8919 7.8919 8.0746 8.0746 9.2616 9.2616 9.6124 9.6124 9.9841 9.9841 10.3141 10.3141 10.3614 10.3614 10.4363 10.4363 11.1038 11.1038 11.2031 11.2031 11.8701 11.8701 12.4406 12.4408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0856 ev ! total energy = -729.84257780 Ry Harris-Foulkes estimate = -729.84257780 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -193.97591091 Ry hartree contribution = 158.31627628 Ry xc contribution = -191.74474520 Ry ewald contribution = -502.43811660 Ry smearing contrib. (-TS) = -0.00008137 Ry convergence has been achieved in 10 iterations Writing output data file SrCdGe.save init_run : 3.12s CPU 3.44s WALL ( 1 calls) electrons : 83.40s CPU 87.46s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.26s WALL ( 1 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 70.17s CPU 70.89s WALL ( 11 calls) sum_band : 10.36s CPU 12.17s WALL ( 11 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.20s CPU 0.20s WALL ( 11 calls) newd : 2.64s CPU 4.24s WALL ( 11 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.10s WALL ( 276 calls) cegterg : 68.58s CPU 69.26s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.35s WALL ( 132 calls) addusdens : 2.01s CPU 3.71s WALL ( 11 calls) Called by *egterg: h_psi : 35.70s CPU 36.14s WALL ( 712 calls) s_psi : 3.95s CPU 3.97s WALL ( 712 calls) g_psi : 0.06s CPU 0.05s WALL ( 568 calls) cdiaghg : 24.04s CPU 24.06s WALL ( 688 calls) cegterg:over : 3.08s CPU 3.03s WALL ( 568 calls) cegterg:upda : 1.75s CPU 1.86s WALL ( 568 calls) cegterg:last : 0.60s CPU 0.64s WALL ( 132 calls) cdiaghg:chol : 1.04s CPU 1.04s WALL ( 688 calls) cdiaghg:inve : 0.69s CPU 0.78s WALL ( 688 calls) cdiaghg:para : 1.71s CPU 1.75s WALL ( 1376 calls) Called by h_psi: h_psi:vloc : 28.43s CPU 29.01s WALL ( 712 calls) h_psi:vnl : 7.19s CPU 7.05s WALL ( 712 calls) add_vuspsi : 3.75s CPU 3.69s WALL ( 712 calls) General routines calbec : 4.58s CPU 4.49s WALL ( 844 calls) fft : 0.61s CPU 0.59s WALL ( 335 calls) ffts : 0.02s CPU 0.04s WALL ( 88 calls) fftw : 31.04s CPU 31.62s WALL ( 225388 calls) interpolate : 0.17s CPU 0.17s WALL ( 88 calls) Parallel routines fft_scatter : 23.30s CPU 23.89s WALL ( 225811 calls) PWSCF : 1m32.51s CPU 1m38.89s WALL This run was terminated on: 5:59:13 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=