Program PWSCF v.5.1.1 starts on 17Oct2015 at 19:59:31 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 16 4 2060 1174 172 Max 25 17 5 2070 1193 189 Sum 1159 805 223 99147 56675 8631 bravais-lattice index = 14 lattice parameter (alat) = 7.7539 a.u. unit-cell volume = 1263.8823 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.753924 celldm(2)= 1.000000 celldm(3)= 3.130484 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.130484 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.319439 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 As 5.00 74.92160 As( 1.00) Sn 14.00 118.71000 Sn( 1.00) K 9.00 39.09830 K( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1064798), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1064798), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1064798), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1064798), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1064798), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1064798), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1064798), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1064798), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1649572 0.1064798), wk = 0.0408163 k( 18) = ( 0.0000000 -0.3299144 0.1064798), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4948717 0.1064798), wk = 0.0408163 k( 20) = ( -0.1428571 -0.4123930 0.1064798), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0816327 Dense grid: 99147 G-vectors FFT dimensions: ( 45, 45, 135) Smooth grid: 56675 G-vectors FFT dimensions: ( 36, 36, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 304, 68) NL pseudopotentials 0.38 Mb ( 152, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2062) G-vector shells 0.01 Mb ( 992) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 304, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.34 Mb ( 164, 2, 68) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.95969, renormalised to 56.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 400.2 secs per-process dynamical memory: 46.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 3.4 total cpu time spent up to now is 487.2 secs total energy = -484.44077316 Ry Harris-Foulkes estimate = -484.52521601 Ry estimated scf accuracy < 0.23104437 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 2.4 total cpu time spent up to now is 496.4 secs total energy = -484.47093672 Ry Harris-Foulkes estimate = -484.47573232 Ry estimated scf accuracy < 0.03002192 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.36E-05, avg # of iterations = 7.0 total cpu time spent up to now is 508.9 secs total energy = -484.47107860 Ry Harris-Foulkes estimate = -484.47244022 Ry estimated scf accuracy < 0.01084918 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 2.4 total cpu time spent up to now is 517.3 secs total energy = -484.47191033 Ry Harris-Foulkes estimate = -484.47191277 Ry estimated scf accuracy < 0.00108819 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 4.3 total cpu time spent up to now is 528.2 secs total energy = -484.47201663 Ry Harris-Foulkes estimate = -484.47199938 Ry estimated scf accuracy < 0.00010663 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 2.1 total cpu time spent up to now is 536.6 secs total energy = -484.47202702 Ry Harris-Foulkes estimate = -484.47203014 Ry estimated scf accuracy < 0.00002702 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 2.0 total cpu time spent up to now is 544.9 secs total energy = -484.47203243 Ry Harris-Foulkes estimate = -484.47203167 Ry estimated scf accuracy < 0.00001107 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 553.2 secs total energy = -484.47203456 Ry Harris-Foulkes estimate = -484.47203382 Ry estimated scf accuracy < 0.00000090 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 562.3 secs total energy = -484.47203483 Ry Harris-Foulkes estimate = -484.47203472 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 571.0 secs total energy = -484.47203489 Ry Harris-Foulkes estimate = -484.47203487 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-11, avg # of iterations = 2.8 total cpu time spent up to now is 580.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7139 PWs) bands (ev): -24.6036 -24.6036 -24.6036 -24.6036 -15.5271 -15.5271 -15.5271 -15.5271 -15.4769 -15.4769 -15.4769 -15.4769 -14.5061 -14.5061 -14.5061 -14.5061 -14.4591 -14.4591 -14.4591 -14.4591 -14.4380 -14.4380 -14.4380 -14.4380 -8.2963 -8.2963 -8.2765 -8.2765 -8.0413 -8.0413 -8.0262 -8.0262 -7.9519 -7.9519 -7.9518 -7.9518 -5.4774 -5.4774 -5.3680 -5.3680 0.2990 0.2990 0.6981 0.6981 4.6446 4.6446 5.4290 5.4290 5.4348 5.4348 5.6783 5.6783 5.7254 5.7254 6.2271 6.2271 6.7059 6.7059 7.4049 7.4049 8.9130 8.9130 9.1493 9.1493 9.3210 9.3210 9.4339 9.4339 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 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 0.1065 ( 7152 PWs) bands (ev): -24.6036 -24.6036 -24.6036 -24.6036 -15.5271 -15.5271 -15.5271 -15.5271 -15.4769 -15.4769 -15.4769 -15.4769 -14.5061 -14.5061 -14.5061 -14.5061 -14.4591 -14.4591 -14.4591 -14.4591 -14.4380 -14.4380 -14.4380 -14.4380 -8.2912 -8.2912 -8.2813 -8.2813 -8.0378 -8.0378 -8.0303 -8.0303 -7.9519 -7.9519 -7.9518 -7.9518 -5.4503 -5.4503 -5.3956 -5.3956 0.3909 0.3909 0.5894 0.5894 4.9065 4.9065 5.3706 5.3706 5.4562 5.4562 5.6807 5.6807 5.6898 5.6898 5.7134 5.7134 7.0847 7.0847 7.3344 7.3344 9.1204 9.1204 9.2629 9.2629 9.3497 9.3497 9.4931 9.4931 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 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 0.1650-0.0000 ( 7131 PWs) bands (ev): -24.6004 -24.6004 -24.6003 -24.6003 -15.5262 -15.5262 -15.5262 -15.5262 -15.4781 -15.4781 -15.4759 -15.4759 -14.5050 -14.5050 -14.5040 -14.5040 -14.4607 -14.4606 -14.4606 -14.4605 -14.4378 -14.4378 -14.4358 -14.4358 -8.3061 -8.2913 -8.2847 -8.2719 -8.0659 -8.0508 -8.0378 -8.0245 -7.9782 -7.9778 -7.9741 -7.9739 -5.2909 -5.2888 -5.1996 -5.1981 0.3458 0.3561 0.6255 0.6380 4.0871 4.1080 4.2659 4.3089 4.8675 4.9678 5.2290 5.2427 5.2543 5.2659 6.1556 6.1674 7.6178 7.6336 8.0936 8.1524 8.8050 8.8179 9.1436 9.2652 9.3874 9.4954 9.5786 9.6275 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 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 0.1650 0.1065 ( 7114 PWs) bands (ev): -24.6004 -24.6004 -24.6003 -24.6003 -15.5262 -15.5262 -15.5262 -15.5262 -15.4781 -15.4781 -15.4759 -15.4759 -14.5050 -14.5050 -14.5040 -14.5040 -14.4607 -14.4607 -14.4606 -14.4605 -14.4378 -14.4378 -14.4358 -14.4358 -8.3023 -8.2949 -8.2814 -8.2749 -8.0623 -8.0548 -8.0347 -8.0280 -7.9781 -7.9778 -7.9741 -7.9740 -5.2683 -5.2663 -5.2226 -5.2210 0.4126 0.4235 0.5523 0.5642 4.1146 4.1287 4.1980 4.2079 5.1174 5.1716 5.2313 5.2320 5.3217 5.3303 5.8149 5.8317 7.7875 7.7928 7.9947 8.0367 8.9194 8.9657 9.0518 9.1599 9.6068 9.6264 9.7325 9.7444 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 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 0.3299-0.0000 ( 7111 PWs) bands (ev): -24.5932 -24.5932 -24.5931 -24.5931 -15.5243 -15.5243 -15.5242 -15.5242 -15.4787 -15.4786 -15.4759 -15.4759 -14.5024 -14.5024 -14.5005 -14.5005 -14.4636 -14.4635 -14.4630 -14.4630 -14.4353 -14.4352 -14.4330 -14.4329 -8.3282 -8.3219 -8.3015 -8.2994 -8.0961 -8.0851 -8.0585 -8.0542 -8.0098 -8.0048 -8.0022 -7.9991 -4.7865 -4.7807 -4.7339 -4.7293 0.1073 0.1262 0.1785 0.1979 2.9661 2.9881 3.3098 3.3262 4.6369 4.6408 4.6749 4.6796 5.2610 5.2629 5.6738 5.6888 7.1048 7.1218 7.7574 7.7956 8.7973 8.8139 9.3239 9.4215 9.5870 9.6117 9.8765 9.8853 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 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 0.3299 0.1065 ( 7110 PWs) bands (ev): -24.5932 -24.5932 -24.5931 -24.5931 -15.5243 -15.5243 -15.5242 -15.5242 -15.4787 -15.4786 -15.4759 -15.4759 -14.5024 -14.5024 -14.5005 -14.5005 -14.4636 -14.4636 -14.4630 -14.4630 -14.4352 -14.4352 -14.4330 -14.4330 -8.3266 -8.3235 -8.3010 -8.2999 -8.0934 -8.0878 -8.0574 -8.0552 -8.0087 -8.0062 -8.0015 -7.9999 -4.7734 -4.7679 -4.7471 -4.7423 0.1252 0.1442 0.1608 0.1801 3.0407 3.0616 3.2105 3.2286 4.6468 4.6510 4.6657 4.6703 5.3757 5.3817 5.5794 5.5920 7.2482 7.2714 7.5724 7.6070 8.8612 8.8866 9.0406 9.0855 9.8980 9.9105 10.0017 10.0105 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 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 0.4949-0.0000 ( 7072 PWs) bands (ev): -24.5874 -24.5874 -24.5873 -24.5873 -15.5228 -15.5228 -15.5227 -15.5227 -15.4782 -15.4781 -15.4770 -15.4769 -14.5003 -14.5002 -14.4992 -14.4992 -14.4650 -14.4649 -14.4645 -14.4645 -14.4323 -14.4322 -14.4314 -14.4313 -8.3570 -8.3544 -8.3476 -8.3455 -8.1030 -8.0981 -8.0906 -8.0883 -8.0091 -8.0080 -8.0053 -8.0048 -4.2208 -4.2160 -4.1928 -4.1887 -0.6305 -0.6187 -0.5863 -0.5763 3.0992 3.1128 3.2520 3.2682 4.2702 4.2748 4.3165 4.3196 4.9038 4.9170 5.0355 5.0531 7.1087 7.1348 7.5330 7.5492 8.3542 8.3774 8.8803 8.9106 9.7609 9.7859 9.8278 9.8294 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 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 0.4949 0.1065 ( 7084 PWs) bands (ev): -24.5874 -24.5874 -24.5873 -24.5873 -15.5228 -15.5228 -15.5227 -15.5227 -15.4782 -15.4781 -15.4770 -15.4769 -14.5003 -14.5002 -14.4992 -14.4992 -14.4649 -14.4649 -14.4645 -14.4645 -14.4323 -14.4323 -14.4314 -14.4314 -8.3563 -8.3550 -8.3471 -8.3460 -8.1017 -8.0993 -8.0900 -8.0889 -8.0081 -8.0073 -8.0062 -8.0056 -4.2138 -4.2092 -4.1999 -4.1956 -0.6193 -0.6080 -0.5972 -0.5868 3.1347 3.1488 3.2109 3.2263 4.2818 4.2860 4.3050 4.3084 4.9345 4.9484 4.9998 5.0159 7.2366 7.2594 7.4521 7.4699 8.4593 8.4791 8.7197 8.7423 9.6703 9.6778 9.8941 9.9006 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 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 = 0.1429 0.2474-0.0000 ( 7085 PWs) bands (ev): -24.5952 -24.5951 -24.5951 -24.5951 -15.5261 -15.5261 -15.5235 -15.5235 -15.4787 -15.4787 -15.4758 -15.4757 -14.5042 -14.5042 -14.5001 -14.5001 -14.4636 -14.4635 -14.4619 -14.4619 -14.4361 -14.4361 -14.4337 -14.4337 -8.3192 -8.3110 -8.2909 -8.2867 -8.0874 -8.0749 -8.0463 -8.0395 -8.0104 -8.0071 -8.0008 -7.9987 -4.9429 -4.9380 -4.8800 -4.8762 0.2666 0.2836 0.3618 0.3804 3.2512 3.2716 3.5875 3.6031 4.3901 4.4053 4.4383 4.4530 5.2128 5.2333 5.9020 5.9045 8.0503 8.0928 8.3575 8.3752 8.7677 8.8187 9.0382 9.0686 9.4089 9.4772 9.8442 9.8756 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 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 = 0.1429 0.2474 0.1065 ( 7126 PWs) bands (ev): -24.5952 -24.5952 -24.5952 -24.5952 -15.5261 -15.5261 -15.5235 -15.5235 -15.4787 -15.4787 -15.4758 -15.4757 -14.5042 -14.5042 -14.5001 -14.5001 -14.4635 -14.4635 -14.4619 -14.4619 -14.4361 -14.4361 -14.4337 -14.4337 -8.3172 -8.3130 -8.2899 -8.2877 -8.0843 -8.0780 -8.0446 -8.0411 -8.0097 -8.0081 -8.0004 -7.9994 -4.9272 -4.9227 -4.8958 -4.8917 0.2908 0.3081 0.3384 0.3566 3.3173 3.3368 3.4820 3.4992 4.3961 4.4028 4.4414 4.4478 5.4049 5.4199 5.7477 5.7515 8.0689 8.1015 8.2259 8.2516 8.8374 8.8548 9.0053 9.0189 9.5833 9.6500 9.8399 9.8904 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 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 = 0.1429 0.4124-0.0000 ( 7093 PWs) bands (ev): -24.5887 -24.5887 -24.5886 -24.5886 -15.5258 -15.5258 -15.5201 -15.5201 -15.4789 -15.4789 -15.4762 -15.4761 -14.5035 -14.5035 -14.4953 -14.4953 -14.4671 -14.4671 -14.4629 -14.4628 -14.4334 -14.4334 -14.4318 -14.4317 -8.3449 -8.3416 -8.3255 -8.3243 -8.1015 -8.0958 -8.0772 -8.0762 -8.0229 -8.0189 -8.0172 -8.0142 -4.3772 -4.3702 -4.3473 -4.3418 -0.3216 -0.3053 -0.2846 -0.2691 3.0588 3.0784 3.2533 3.2943 3.7031 3.7094 3.7884 3.8172 5.2095 5.2363 5.3500 5.3568 7.6251 7.6463 8.1919 8.2476 8.8181 8.8817 9.1655 9.2333 9.2833 9.4321 9.6813 9.7589 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 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 = 0.1429 0.4124 0.1065 ( 7091 PWs) bands (ev): -24.5887 -24.5887 -24.5886 -24.5886 -15.5258 -15.5258 -15.5201 -15.5201 -15.4789 -15.4789 -15.4762 -15.4761 -14.5035 -14.5035 -14.4953 -14.4953 -14.4671 -14.4671 -14.4629 -14.4629 -14.4334 -14.4334 -14.4318 -14.4317 -8.3441 -8.3424 -8.3252 -8.3246 -8.1000 -8.0972 -8.0770 -8.0765 -8.0215 -8.0190 -8.0174 -8.0153 -4.3700 -4.3637 -4.3543 -4.3487 -0.3130 -0.3000 -0.2902 -0.2776 3.1064 3.1307 3.2051 3.2402 3.7171 3.7348 3.7614 3.7860 5.2473 5.2663 5.3198 5.3268 7.7738 7.8018 8.0653 8.1094 8.9030 8.9338 9.0727 9.1225 9.3014 9.4083 9.5537 9.6103 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 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 = 0.1429 0.5774-0.0000 ( 7070 PWs) bands (ev): -24.5857 -24.5857 -24.5857 -24.5857 -15.5257 -15.5257 -15.5186 -15.5186 -15.4789 -15.4789 -15.4765 -15.4765 -14.5031 -14.5031 -14.4935 -14.4934 -14.4687 -14.4686 -14.4632 -14.4631 -14.4318 -14.4318 -14.4313 -14.4312 -8.3583 -8.3560 -8.3482 -8.3466 -8.1082 -8.1055 -8.0956 -8.0940 -8.0231 -8.0191 -8.0164 -8.0146 -4.0323 -4.0306 -4.0102 -4.0090 -0.7617 -0.7598 -0.7437 -0.7419 3.0221 3.0385 3.1124 3.1342 3.7958 3.8255 3.9210 3.9437 4.7944 4.8169 4.8642 4.8862 7.7961 7.8400 7.9511 7.9990 8.7156 8.7489 9.0216 9.1555 9.3815 9.4502 9.5062 9.5394 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 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 = 0.1429 0.5774 0.1065 ( 7071 PWs) bands (ev): -24.5857 -24.5857 -24.5857 -24.5857 -15.5257 -15.5257 -15.5186 -15.5186 -15.4789 -15.4789 -15.4765 -15.4765 -14.5031 -14.5031 -14.4934 -14.4934 -14.4687 -14.4686 -14.4631 -14.4631 -14.4318 -14.4318 -14.4312 -14.4312 -8.3577 -8.3566 -8.3478 -8.3470 -8.1076 -8.1062 -8.0952 -8.0944 -8.0221 -8.0201 -8.0159 -8.0150 -4.0279 -4.0266 -4.0144 -4.0133 -0.7604 -0.7594 -0.7438 -0.7429 3.0367 3.0491 3.0979 3.1129 3.8214 3.8418 3.9052 3.9222 4.8094 4.8255 4.8572 4.8731 7.8520 7.8978 7.9369 7.9860 8.7429 8.8097 8.8732 8.9784 9.3847 9.3945 9.5273 9.5621 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 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 = 0.2857 0.4949-0.0000 ( 7114 PWs) bands (ev): -24.5851 -24.5851 -24.5850 -24.5850 -15.5269 -15.5268 -15.5166 -15.5166 -15.4796 -15.4796 -15.4761 -15.4761 -14.5041 -14.5040 -14.4895 -14.4895 -14.4715 -14.4715 -14.4629 -14.4628 -14.4320 -14.4320 -14.4312 -14.4311 -8.3537 -8.3514 -8.3367 -8.3360 -8.1178 -8.1164 -8.0963 -8.0960 -8.0340 -8.0302 -8.0280 -8.0261 -3.9556 -3.9532 -3.9383 -3.9376 -0.7377 -0.7350 -0.7091 -0.7062 2.6495 2.6607 2.7070 2.7099 3.7490 3.7565 3.8900 3.8941 4.8611 4.8632 4.9019 4.9046 7.8676 7.8705 7.9314 7.9488 8.6946 8.7079 9.3797 9.4221 9.4783 9.4929 9.7665 9.7779 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 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 = 0.2857 0.4949 0.1065 ( 7070 PWs) bands (ev): -24.5850 -24.5850 -24.5850 -24.5850 -15.5268 -15.5268 -15.5166 -15.5166 -15.4796 -15.4796 -15.4761 -15.4761 -14.5041 -14.5040 -14.4895 -14.4895 -14.4715 -14.4715 -14.4629 -14.4629 -14.4320 -14.4320 -14.4312 -14.4311 -8.3531 -8.3519 -8.3365 -8.3362 -8.1174 -8.1167 -8.0962 -8.0961 -8.0330 -8.0311 -8.0275 -8.0265 -3.9542 -3.9529 -3.9391 -3.9386 -0.7360 -0.7346 -0.7094 -0.7079 2.6537 2.6595 2.7051 2.7063 3.7768 3.7808 3.8673 3.8690 4.8629 4.8640 4.9002 4.9016 7.8284 7.8289 7.8680 7.8780 8.9580 8.9769 9.3811 9.4444 9.5142 9.5310 9.6003 9.6242 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 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 = 0.0000-0.1650 0.1065 ( 7114 PWs) bands (ev): -24.6004 -24.6004 -24.6003 -24.6003 -15.5262 -15.5262 -15.5262 -15.5262 -15.4781 -15.4781 -15.4759 -15.4759 -14.5050 -14.5050 -14.5040 -14.5040 -14.4607 -14.4607 -14.4606 -14.4605 -14.4378 -14.4378 -14.4358 -14.4358 -8.3023 -8.2949 -8.2814 -8.2749 -8.0623 -8.0548 -8.0347 -8.0280 -7.9781 -7.9778 -7.9741 -7.9740 -5.2683 -5.2663 -5.2226 -5.2210 0.4126 0.4235 0.5523 0.5642 4.1146 4.1287 4.1980 4.2079 5.1174 5.1716 5.2313 5.2320 5.3217 5.3303 5.8149 5.8317 7.7875 7.7928 7.9947 8.0367 8.9194 8.9657 9.0518 9.1599 9.6068 9.6264 9.7325 9.7444 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 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 = 0.0000-0.3299 0.1065 ( 7110 PWs) bands (ev): -24.5932 -24.5932 -24.5931 -24.5931 -15.5243 -15.5243 -15.5242 -15.5242 -15.4787 -15.4786 -15.4759 -15.4759 -14.5024 -14.5024 -14.5005 -14.5005 -14.4636 -14.4636 -14.4630 -14.4630 -14.4352 -14.4352 -14.4330 -14.4330 -8.3266 -8.3235 -8.3010 -8.2999 -8.0934 -8.0878 -8.0574 -8.0552 -8.0087 -8.0062 -8.0015 -7.9999 -4.7734 -4.7679 -4.7471 -4.7423 0.1252 0.1442 0.1608 0.1801 3.0407 3.0616 3.2105 3.2286 4.6468 4.6510 4.6657 4.6703 5.3757 5.3817 5.5794 5.5920 7.2482 7.2714 7.5724 7.6070 8.8612 8.8866 9.0406 9.0855 9.8980 9.9105 10.0017 10.0105 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 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 = 0.0000-0.4949 0.1065 ( 7084 PWs) bands (ev): -24.5874 -24.5874 -24.5873 -24.5873 -15.5228 -15.5228 -15.5227 -15.5227 -15.4782 -15.4781 -15.4770 -15.4769 -14.5003 -14.5002 -14.4992 -14.4992 -14.4649 -14.4649 -14.4645 -14.4645 -14.4323 -14.4323 -14.4314 -14.4314 -8.3563 -8.3550 -8.3471 -8.3460 -8.1017 -8.0993 -8.0900 -8.0889 -8.0081 -8.0073 -8.0062 -8.0056 -4.2138 -4.2092 -4.1999 -4.1956 -0.6193 -0.6080 -0.5972 -0.5868 3.1347 3.1488 3.2109 3.2263 4.2818 4.2860 4.3050 4.3084 4.9345 4.9484 4.9998 5.0159 7.2366 7.2594 7.4521 7.4699 8.4593 8.4791 8.7197 8.7423 9.6703 9.6778 9.8945 9.9008 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 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 =-0.1429-0.4124 0.1065 ( 7091 PWs) bands (ev): -24.5887 -24.5887 -24.5886 -24.5886 -15.5258 -15.5258 -15.5201 -15.5201 -15.4789 -15.4789 -15.4762 -15.4761 -14.5035 -14.5035 -14.4953 -14.4953 -14.4671 -14.4671 -14.4629 -14.4629 -14.4334 -14.4334 -14.4318 -14.4317 -8.3441 -8.3424 -8.3252 -8.3246 -8.1000 -8.0972 -8.0770 -8.0765 -8.0215 -8.0190 -8.0174 -8.0153 -4.3700 -4.3637 -4.3543 -4.3487 -0.3130 -0.3000 -0.2902 -0.2776 3.1064 3.1307 3.2051 3.2402 3.7171 3.7348 3.7614 3.7860 5.2473 5.2663 5.3198 5.3268 7.7738 7.8018 8.0653 8.1094 8.9030 8.9338 9.0727 9.1225 9.3014 9.4083 9.5537 9.6103 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 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 6.4659 ev ! total energy = -484.47203491 Ry Harris-Foulkes estimate = -484.47203490 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.59664508 Ry hartree contribution = 128.28835008 Ry xc contribution = -141.75341074 Ry ewald contribution = -266.41032917 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KSnAs.save init_run : 188.33s CPU 257.12s WALL ( 1 calls) electrons : 166.63s CPU 179.90s WALL ( 1 calls) Called by init_run: wfcinit : 172.30s CPU 179.35s WALL ( 1 calls) potinit : 5.04s CPU 11.73s WALL ( 1 calls) Called by electrons: c_bands : 146.92s CPU 155.81s WALL ( 12 calls) sum_band : 14.36s CPU 15.39s WALL ( 12 calls) v_of_rho : 1.98s CPU 4.30s WALL ( 12 calls) v_h : 0.04s CPU 0.29s WALL ( 12 calls) v_xc : 1.93s CPU 3.30s WALL ( 12 calls) newd : 7.57s CPU 9.04s WALL ( 12 calls) mix_rho : 0.43s CPU 1.46s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.31s WALL ( 500 calls) cegterg : 141.58s CPU 149.98s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.40s WALL ( 240 calls) addusdens : 1.62s CPU 1.72s WALL ( 12 calls) Called by *egterg: h_psi : 255.68s CPU 265.64s WALL ( 992 calls) s_psi : 5.37s CPU 5.71s WALL ( 992 calls) g_psi : 0.09s CPU 0.10s WALL ( 732 calls) cdiaghg : 22.55s CPU 25.35s WALL ( 952 calls) cegterg:over : 10.93s CPU 10.78s WALL ( 732 calls) cegterg:upda : 1.51s CPU 1.91s WALL ( 732 calls) cegterg:last : 0.88s CPU 0.94s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 240.38s CPU 246.61s WALL ( 992 calls) h_psi:vnl : 15.22s CPU 18.89s WALL ( 992 calls) add_vuspsi : 4.03s CPU 4.45s WALL ( 992 calls) General routines calbec : 13.79s CPU 15.97s WALL ( 1232 calls) fft : 4.76s CPU 10.34s WALL ( 366 calls) ffts : 0.41s CPU 0.74s WALL ( 96 calls) fftw : 245.78s CPU 251.63s WALL ( 189132 calls) interpolate : 1.43s CPU 1.82s WALL ( 96 calls) Parallel routines fft_scatter : 234.33s CPU 237.34s WALL ( 189594 calls) PWSCF : 6m21.43s CPU 9m53.68s WALL This run was terminated on: 20: 9:14 17Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=