Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:39:34 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 22 6 2224 972 144 Max 39 23 7 2228 996 151 Sum 2759 1593 451 160249 70839 10557 bravais-lattice index = 14 lattice parameter (alat) = 9.8593 a.u. unit-cell volume = 1626.8865 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.859267 celldm(2)= 1.099726 celldm(3)= 1.543615 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 1.099726 0.000000 ) a(3) = ( 0.000000 0.000000 1.543615 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.909317 -0.000000 ) b(3) = ( 0.000000 0.000000 0.647830 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/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 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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5498630 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5498630 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2159434), wk = 0.0333333 k( 3) = ( 0.0000000 0.2273294 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2273294 0.2159434), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4546587 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4546587 0.2159434), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2159434), wk = 0.0666667 k( 9) = ( 0.2000000 0.2273294 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2273294 0.2159434), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4546587 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4546587 0.2159434), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2159434), wk = 0.0666667 k( 15) = ( 0.4000000 0.2273294 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2273294 0.2159434), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4546587 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4546587 0.2159434), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 160249 G-vectors FFT dimensions: ( 60, 64, 90) Smooth grid: 70839 G-vectors FFT dimensions: ( 45, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 242, 116) NL pseudopotentials 0.56 Mb ( 121, 304) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2226) G-vector shells 0.01 Mb ( 1132) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 242, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.08 Mb ( 304, 2, 116) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.92183, renormalised to 96.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 16.7 secs total energy = -491.77241730 Ry Harris-Foulkes estimate = -495.34864536 Ry estimated scf accuracy < 4.72369059 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 4.1 total cpu time spent up to now is 29.0 secs total energy = -491.88813947 Ry Harris-Foulkes estimate = -496.35166050 Ry estimated scf accuracy < 10.66129616 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 3.3 total cpu time spent up to now is 39.1 secs total energy = -494.04919498 Ry Harris-Foulkes estimate = -494.49250398 Ry estimated scf accuracy < 1.27220121 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 2.8 total cpu time spent up to now is 47.7 secs total energy = -494.17981287 Ry Harris-Foulkes estimate = -494.21114971 Ry estimated scf accuracy < 0.07046124 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-05, avg # of iterations = 6.8 total cpu time spent up to now is 62.4 secs total energy = -494.20570385 Ry Harris-Foulkes estimate = -494.21247600 Ry estimated scf accuracy < 0.02484691 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-05, avg # of iterations = 4.3 total cpu time spent up to now is 71.7 secs total energy = -494.20552872 Ry Harris-Foulkes estimate = -494.20770865 Ry estimated scf accuracy < 0.00623134 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 6.6 total cpu time spent up to now is 83.5 secs total energy = -494.20653189 Ry Harris-Foulkes estimate = -494.20653906 Ry estimated scf accuracy < 0.00002862 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 3.9 total cpu time spent up to now is 95.8 secs total energy = -494.20656326 Ry Harris-Foulkes estimate = -494.20656419 Ry estimated scf accuracy < 0.00000306 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 104.5 secs total energy = -494.20656345 Ry Harris-Foulkes estimate = -494.20656404 Ry estimated scf accuracy < 0.00000174 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 2.5 total cpu time spent up to now is 112.9 secs total energy = -494.20656361 Ry Harris-Foulkes estimate = -494.20656366 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 4.0 total cpu time spent up to now is 123.6 secs total energy = -494.20656368 Ry Harris-Foulkes estimate = -494.20656368 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 3.1 total cpu time spent up to now is 132.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8807 PWs) bands (ev): -22.7088 -22.7088 -22.6312 -22.6312 -22.6045 -22.6045 -22.5879 -22.5879 -11.6670 -11.6670 -11.0470 -11.0470 -10.9085 -10.9085 -10.9066 -10.9066 -10.0413 -10.0413 -8.5725 -8.5725 -8.5510 -8.5510 -8.3395 -8.3395 -6.5757 -6.5757 -6.5082 -6.5082 -6.4443 -6.4443 -6.2601 -6.2601 -6.2373 -6.2373 -6.1808 -6.1808 -6.1500 -6.1500 -6.0980 -6.0980 -6.0514 -6.0514 -6.0365 -6.0365 -5.9325 -5.9325 -5.8682 -5.8682 -2.9552 -2.9552 -2.5753 -2.5753 -2.3211 -2.3211 0.2870 0.2870 0.4525 0.4525 0.8469 0.8469 1.9214 1.9214 1.9523 1.9523 1.9938 1.9938 2.5169 2.5169 2.6656 2.6656 3.2677 3.2677 3.9325 3.9325 4.2311 4.2311 4.4717 4.4717 4.4920 4.4920 4.6274 4.6274 4.7365 4.7365 4.8532 4.8532 4.9421 4.9421 4.9871 4.9871 5.1430 5.1430 5.2931 5.2931 5.4342 5.4342 8.4951 8.4951 10.2369 10.2369 11.1948 11.1948 11.2713 11.2713 11.5655 11.5655 11.8299 11.8299 11.9634 11.9634 12.3015 12.3015 12.3419 12.3419 12.3545 12.3545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2159 ( 8823 PWs) bands (ev): -22.7087 -22.7087 -22.6314 -22.6314 -22.6044 -22.6044 -22.5880 -22.5880 -11.6972 -11.6971 -11.0085 -11.0084 -10.9204 -10.9200 -10.9029 -10.9024 -10.0277 -10.0274 -8.5867 -8.5861 -8.5360 -8.5360 -8.3183 -8.3177 -6.5777 -6.5764 -6.5282 -6.5257 -6.4768 -6.4759 -6.2680 -6.2538 -6.2391 -6.2346 -6.1768 -6.1723 -6.1527 -6.1524 -6.1134 -6.1117 -6.0645 -6.0557 -6.0409 -6.0383 -5.9256 -5.9253 -5.8677 -5.8676 -2.9702 -2.9688 -2.5876 -2.5876 -2.3180 -2.3179 0.3213 0.3225 0.4579 0.4585 0.8551 0.8561 1.9487 1.9613 2.0561 2.0633 2.0904 2.0972 2.5921 2.5939 2.6660 2.6666 3.2838 3.2852 3.9287 3.9304 4.0672 4.0686 4.3778 4.3784 4.4617 4.4617 4.6335 4.6336 4.7331 4.7331 4.8600 4.8606 4.9219 4.9221 5.0032 5.0037 5.0762 5.0796 5.1847 5.1859 5.3699 5.3702 8.8725 8.8734 10.2891 10.2914 10.7788 10.7811 10.8672 10.8733 11.5272 11.5292 11.5826 11.5901 12.3359 12.3403 12.3742 12.3922 12.6225 12.6225 12.7052 12.7357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2273-0.0000 ( 8896 PWs) bands (ev): -22.6982 -22.6982 -22.6445 -22.6445 -22.5998 -22.5998 -22.5894 -22.5894 -11.5687 -11.5686 -11.1402 -11.1401 -10.9134 -10.9131 -10.9047 -10.9046 -9.9795 -9.9788 -9.1488 -9.1426 -8.4505 -8.4382 -8.0938 -8.0694 -6.5480 -6.5426 -6.4774 -6.4753 -6.4115 -6.4019 -6.2705 -6.2571 -6.2349 -6.2217 -6.2162 -6.2009 -6.1358 -6.1108 -6.0940 -6.0908 -6.0272 -6.0262 -6.0065 -5.9959 -5.9348 -5.9240 -5.8821 -5.8737 -2.8661 -2.8646 -2.8223 -2.8192 -1.3688 -1.3499 -0.2937 -0.2222 0.2386 0.2782 0.9474 0.9863 1.3065 1.3217 2.3041 2.3190 2.3390 2.3395 2.5916 2.6127 2.6266 2.6296 3.1678 3.2156 3.8438 3.8510 4.2086 4.2150 4.2186 4.2268 4.2970 4.3044 4.3437 4.3452 4.5899 4.5946 4.8200 4.8215 4.9208 4.9243 4.9725 4.9734 5.1607 5.1623 5.1745 5.1762 5.3391 5.3434 9.1466 9.1515 10.6033 10.6233 11.0952 11.1123 11.6236 11.6352 11.7417 11.7500 11.7822 11.8314 12.1108 12.1163 12.2350 12.2501 12.2579 12.2901 12.3901 12.3909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2273 0.2159 ( 8850 PWs) bands (ev): -22.6980 -22.6980 -22.6445 -22.6445 -22.5999 -22.5999 -22.5894 -22.5894 -11.5977 -11.5976 -11.1308 -11.1308 -10.9074 -10.9069 -10.8975 -10.8972 -9.9611 -9.9603 -9.1339 -9.1277 -8.4375 -8.4252 -8.0948 -8.0709 -6.5518 -6.5460 -6.4919 -6.4882 -6.4315 -6.4265 -6.2838 -6.2646 -6.2411 -6.2224 -6.2172 -6.2018 -6.1458 -6.1252 -6.1052 -6.0918 -6.0376 -6.0271 -6.0120 -5.9904 -5.9329 -5.9241 -5.8800 -5.8750 -2.8770 -2.8747 -2.8232 -2.8201 -1.3649 -1.3461 -0.2965 -0.2250 0.2773 0.3173 1.0109 1.0521 1.3368 1.3519 2.3681 2.3813 2.4222 2.4304 2.5895 2.6157 2.6641 2.6743 3.1487 3.1969 3.7760 3.7834 4.0689 4.0699 4.2464 4.2560 4.3018 4.3152 4.3744 4.3765 4.5836 4.5881 4.7896 4.7940 4.9047 4.9055 4.9853 4.9875 5.0859 5.0915 5.1246 5.1283 5.2744 5.2779 9.4273 9.4336 10.5504 10.5718 10.8783 10.8860 11.1445 11.1494 11.6560 11.6877 11.7520 11.7601 11.9188 11.9226 12.2791 12.2881 12.5117 12.5177 12.6367 12.6505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4547 0.0000 ( 8832 PWs) bands (ev): -22.6720 -22.6720 -22.6720 -22.6720 -22.5935 -22.5935 -22.5935 -22.5935 -11.3460 -11.3460 -11.3459 -11.3459 -10.9143 -10.9143 -10.9141 -10.9141 -9.7108 -9.7108 -9.7086 -9.7086 -8.2070 -8.2070 -8.1844 -8.1844 -6.4919 -6.4919 -6.4821 -6.4821 -6.3174 -6.3174 -6.3008 -6.3008 -6.2321 -6.2321 -6.2313 -6.2313 -6.0902 -6.0902 -6.0866 -6.0866 -5.9866 -5.9866 -5.9723 -5.9723 -5.9172 -5.9172 -5.9066 -5.9066 -2.7511 -2.7511 -2.7500 -2.7500 -0.4131 -0.4131 -0.3481 -0.3481 0.0287 0.0287 0.0523 0.0523 1.7297 1.7297 1.7492 1.7492 2.5601 2.5601 2.5720 2.5720 3.0776 3.0776 3.1130 3.1130 3.7942 3.7942 3.8000 3.8000 3.9981 3.9981 4.0072 4.0072 4.4993 4.4993 4.5026 4.5026 4.9024 4.9024 4.9123 4.9123 4.9439 4.9439 4.9536 4.9536 5.2078 5.2078 5.2135 5.2135 10.3157 10.3157 10.3319 10.3319 11.3886 11.3886 11.4312 11.4312 11.8499 11.8499 11.8633 11.8633 12.2741 12.2741 12.2954 12.2954 12.5330 12.5330 12.5553 12.5553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4547 0.2159 ( 8846 PWs) bands (ev): -22.6719 -22.6719 -22.6719 -22.6719 -22.5936 -22.5936 -22.5936 -22.5936 -11.3642 -11.3642 -11.3642 -11.3642 -10.9033 -10.9033 -10.9031 -10.9031 -9.6869 -9.6869 -9.6847 -9.6847 -8.2019 -8.2019 -8.1795 -8.1795 -6.4981 -6.4981 -6.4915 -6.4915 -6.3366 -6.3366 -6.3250 -6.3250 -6.2380 -6.2380 -6.2342 -6.2342 -6.1030 -6.1030 -6.0874 -6.0874 -5.9942 -5.9942 -5.9757 -5.9757 -5.9188 -5.9188 -5.9028 -5.9028 -2.7511 -2.7511 -2.7498 -2.7498 -0.3970 -0.3970 -0.3312 -0.3312 0.0474 0.0474 0.0704 0.0704 1.7846 1.7846 1.8050 1.8050 2.6044 2.6044 2.6160 2.6160 3.0629 3.0629 3.0971 3.0971 3.7672 3.7672 3.7753 3.7753 3.9901 3.9901 3.9992 3.9992 4.5056 4.5056 4.5092 4.5092 4.8749 4.8749 4.8830 4.8830 4.9227 4.9227 4.9325 4.9325 5.1600 5.1600 5.1665 5.1665 10.4443 10.4443 10.4595 10.4595 11.2343 11.2343 11.2664 11.2664 11.4810 11.4810 11.4983 11.4983 12.2954 12.2954 12.3080 12.3080 12.7147 12.7147 12.7191 12.7191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8851 PWs) bands (ev): -22.6969 -22.6969 -22.6281 -22.6281 -22.6064 -22.6064 -22.5990 -22.5990 -11.5801 -11.5801 -11.0513 -11.0513 -10.9733 -10.9733 -10.9415 -10.9415 -10.0039 -10.0039 -8.8435 -8.8435 -8.5367 -8.5367 -8.3432 -8.3432 -6.5050 -6.5050 -6.4891 -6.4891 -6.4298 -6.4298 -6.2656 -6.2656 -6.2369 -6.2369 -6.1612 -6.1612 -6.1170 -6.1170 -6.0841 -6.0841 -6.0386 -6.0386 -5.9928 -5.9928 -5.9437 -5.9437 -5.8479 -5.8479 -2.8364 -2.8364 -2.6204 -2.6204 -2.3834 -2.3834 0.5671 0.5671 0.9327 0.9327 0.9570 0.9570 1.6804 1.6804 2.0171 2.0171 2.2169 2.2169 2.2945 2.2945 2.4505 2.4505 3.1373 3.1373 4.0450 4.0450 4.1870 4.1870 4.3541 4.3541 4.4552 4.4552 4.4702 4.4702 4.6603 4.6603 4.6785 4.6785 4.8769 4.8769 4.8894 4.8894 5.0883 5.0883 5.2756 5.2756 5.3883 5.3883 9.0896 9.0896 10.2842 10.2842 11.1192 11.1192 11.1903 11.1903 11.5577 11.5577 11.8659 11.8659 11.9315 11.9315 12.0114 12.0114 12.1673 12.1673 12.3230 12.3230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2159 ( 8843 PWs) bands (ev): -22.6967 -22.6967 -22.6282 -22.6282 -22.6064 -22.6064 -22.5990 -22.5990 -11.6108 -11.6108 -11.0170 -11.0169 -10.9755 -10.9752 -10.9484 -10.9481 -9.9858 -9.9855 -8.8237 -8.8235 -8.5494 -8.5489 -8.3260 -8.3255 -6.5242 -6.5241 -6.4907 -6.4904 -6.4556 -6.4525 -6.2769 -6.2708 -6.2325 -6.2264 -6.1592 -6.1528 -6.1225 -6.1211 -6.1076 -6.1040 -6.0488 -6.0448 -5.9948 -5.9944 -5.9390 -5.9384 -5.8471 -5.8470 -2.8480 -2.8479 -2.6249 -2.6248 -2.3930 -2.3919 0.6299 0.6306 0.9407 0.9430 0.9609 0.9627 1.7004 1.7028 2.1265 2.1277 2.2999 2.3019 2.3860 2.3881 2.4602 2.4615 3.1256 3.1276 3.9926 3.9929 3.9997 4.0007 4.3207 4.3208 4.3888 4.3913 4.5291 4.5311 4.6542 4.6545 4.6814 4.6824 4.8728 4.8731 4.8891 4.8894 5.0379 5.0395 5.1811 5.1816 5.3380 5.3382 9.4402 9.4407 10.3158 10.3171 10.9184 10.9208 10.9893 10.9936 11.4444 11.4513 11.6078 11.6125 11.6804 11.6804 11.8998 11.9068 12.4152 12.4169 12.5720 12.5770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2273-0.0000 ( 8848 PWs) bands (ev): -22.6873 -22.6873 -22.6396 -22.6396 -22.6034 -22.6034 -22.5992 -22.5992 -11.4949 -11.4946 -11.1317 -11.1316 -10.9743 -10.9739 -10.9443 -10.9442 -9.9317 -9.9314 -9.0713 -9.0666 -8.7304 -8.7210 -8.2102 -8.1904 -6.4752 -6.4685 -6.4628 -6.4603 -6.3987 -6.3939 -6.2609 -6.2585 -6.2328 -6.2268 -6.1545 -6.1487 -6.0949 -6.0907 -6.0802 -6.0752 -6.0486 -6.0484 -5.9645 -5.9638 -5.9374 -5.9255 -5.8643 -5.8600 -2.8967 -2.8927 -2.3620 -2.3575 -1.7395 -1.7310 0.1978 0.2595 0.4004 0.4375 0.9482 0.9570 1.1904 1.2116 2.3435 2.3463 2.3616 2.3665 2.5706 2.5755 2.6051 2.6202 2.9777 3.0064 3.8310 3.8341 4.0446 4.0538 4.1721 4.1753 4.2157 4.2184 4.4131 4.4214 4.6188 4.6227 4.7217 4.7276 4.8170 4.8242 4.8769 4.8868 5.1102 5.1133 5.1255 5.1285 5.3116 5.3128 9.5591 9.5650 10.5688 10.5878 10.6713 10.6847 11.4820 11.5012 11.5772 11.6158 11.9260 11.9297 11.9706 11.9826 12.3104 12.3139 12.3424 12.3534 12.5687 12.5695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2273 0.2159 ( 8857 PWs) bands (ev): -22.6871 -22.6871 -22.6396 -22.6396 -22.6035 -22.6035 -22.5992 -22.5992 -11.5238 -11.5235 -11.1226 -11.1225 -10.9729 -10.9725 -10.9373 -10.9372 -9.9097 -9.9093 -9.0573 -9.0528 -8.7127 -8.7033 -8.2090 -8.1895 -6.4826 -6.4791 -6.4692 -6.4671 -6.4194 -6.4132 -6.2717 -6.2697 -6.2316 -6.2286 -6.1637 -6.1571 -6.1011 -6.0979 -6.0953 -6.0847 -6.0583 -6.0520 -5.9690 -5.9632 -5.9395 -5.9307 -5.8642 -5.8599 -2.8988 -2.8947 -2.3667 -2.3621 -1.7371 -1.7287 0.2042 0.2664 0.4372 0.4749 0.9785 0.9864 1.2651 1.2886 2.3984 2.4094 2.4385 2.4438 2.5610 2.5827 2.6333 2.6576 2.9716 2.9998 3.7202 3.7225 4.0271 4.0311 4.1042 4.1098 4.2705 4.2731 4.3976 4.4081 4.6097 4.6130 4.6978 4.7010 4.8299 4.8371 4.8672 4.8747 5.0465 5.0500 5.0805 5.0838 5.2557 5.2562 9.7896 9.7987 10.5033 10.5228 10.6618 10.6755 11.2195 11.2252 11.4839 11.4947 11.6767 11.6872 11.8926 11.9071 12.2340 12.2388 12.4277 12.4359 12.6514 12.6567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4547 0.0000 ( 8854 PWs) bands (ev): -22.6639 -22.6639 -22.6639 -22.6639 -22.6004 -22.6004 -22.6004 -22.6004 -11.3066 -11.3060 -11.3055 -11.3054 -10.9653 -10.9647 -10.9637 -10.9636 -9.6392 -9.6391 -9.6374 -9.6350 -8.4415 -8.4340 -8.4217 -8.4189 -6.4446 -6.4386 -6.4384 -6.4353 -6.3283 -6.3193 -6.3001 -6.2946 -6.1997 -6.1879 -6.1848 -6.1743 -6.0790 -6.0761 -6.0668 -6.0647 -6.0011 -5.9931 -5.9701 -5.9668 -5.9095 -5.9094 -5.8942 -5.8852 -2.5103 -2.5023 -2.5000 -2.4989 -0.3941 -0.3925 -0.3869 -0.3797 -0.0204 -0.0118 0.0464 0.0496 1.8347 1.8361 1.8576 1.8697 2.5594 2.5640 2.5734 2.5745 2.9206 2.9234 2.9322 2.9584 3.7018 3.7026 3.7072 3.7080 3.9993 4.0004 4.0061 4.0067 4.5808 4.5824 4.5848 4.5864 4.7696 4.7720 4.7757 4.7780 4.9194 4.9237 4.9237 4.9283 5.1574 5.1616 5.1620 5.1648 10.2466 10.2527 10.2538 10.2654 11.1211 11.1411 11.1503 11.1531 12.0395 12.0419 12.0420 12.0469 12.2886 12.3160 12.3187 12.3344 12.6977 12.7000 12.7016 12.7104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4547 0.2159 ( 8868 PWs) bands (ev): -22.6639 -22.6639 -22.6639 -22.6639 -22.6005 -22.6005 -22.6005 -22.6005 -11.3234 -11.3228 -11.3224 -11.3221 -10.9578 -10.9571 -10.9561 -10.9559 -9.6149 -9.6144 -9.6129 -9.6103 -8.4318 -8.4238 -8.4117 -8.4092 -6.4573 -6.4536 -6.4434 -6.4406 -6.3490 -6.3438 -6.3118 -6.3039 -6.2082 -6.1982 -6.1884 -6.1825 -6.0898 -6.0826 -6.0786 -6.0770 -6.0112 -5.9983 -5.9773 -5.9714 -5.9138 -5.9069 -5.8956 -5.8859 -2.5053 -2.4970 -2.4945 -2.4933 -0.3793 -0.3757 -0.3601 -0.3545 -0.0087 -0.0006 0.0594 0.0624 1.8920 1.8949 1.9159 1.9292 2.5872 2.5878 2.6058 2.6069 2.9079 2.9288 2.9491 2.9773 3.6559 3.6560 3.6790 3.6796 3.9935 3.9940 4.0068 4.0071 4.5745 4.5792 4.5842 4.5876 4.7445 4.7488 4.7502 4.7550 4.8780 4.8825 4.9196 4.9248 5.1147 5.1186 5.1234 5.1257 10.2756 10.2835 10.3008 10.3147 11.0840 11.1006 11.1271 11.1273 11.6691 11.6854 11.6973 11.7028 12.2584 12.2639 12.3589 12.3653 12.7429 12.7455 12.7847 12.7923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8894 PWs) bands (ev): -22.6660 -22.6660 -22.6286 -22.6286 -22.6203 -22.6203 -22.6121 -22.6121 -11.3686 -11.3686 -11.1422 -11.1422 -11.0466 -11.0466 -11.0060 -11.0060 -9.8249 -9.8249 -9.4038 -9.4038 -8.4508 -8.4508 -8.3730 -8.3730 -6.4702 -6.4702 -6.4295 -6.4295 -6.3485 -6.3485 -6.2783 -6.2783 -6.2278 -6.2278 -6.1764 -6.1764 -6.0809 -6.0809 -6.0614 -6.0614 -5.9748 -5.9748 -5.9309 -5.9309 -5.8975 -5.8975 -5.8642 -5.8642 -3.1274 -3.1274 -3.0403 -3.0403 -1.0374 -1.0374 0.4373 0.4373 1.0343 1.0343 1.4147 1.4147 1.4752 1.4752 1.9151 1.9151 2.2695 2.2695 2.3144 2.3144 2.5866 2.5866 2.7001 2.7001 4.0783 4.0783 4.1181 4.1181 4.1534 4.1534 4.1640 4.1640 4.4717 4.4717 4.5469 4.5469 4.7321 4.7321 4.8343 4.8343 4.8462 4.8462 4.9414 4.9414 5.2559 5.2559 5.2957 5.2957 9.9723 9.9723 10.1148 10.1148 10.2615 10.2615 10.3261 10.3261 11.8949 11.8949 12.0178 12.0178 12.0383 12.0383 12.0445 12.0445 12.2834 12.2834 12.4206 12.4206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2159 ( 8853 PWs) bands (ev): -22.6658 -22.6658 -22.6285 -22.6285 -22.6205 -22.6205 -22.6121 -22.6121 -11.3968 -11.3967 -11.1581 -11.1581 -11.0246 -11.0245 -11.0005 -11.0005 -9.7982 -9.7981 -9.3765 -9.3764 -8.4568 -8.4566 -8.3669 -8.3668 -6.4835 -6.4810 -6.4400 -6.4367 -6.3581 -6.3514 -6.2881 -6.2780 -6.2474 -6.2393 -6.1952 -6.1878 -6.0896 -6.0866 -6.0696 -6.0684 -5.9687 -5.9676 -5.9345 -5.9340 -5.8976 -5.8970 -5.8626 -5.8622 -3.1398 -3.1396 -3.0521 -3.0519 -1.0380 -1.0373 0.4515 0.4527 1.1274 1.1306 1.4593 1.4617 1.4993 1.4997 1.9206 1.9210 2.3167 2.3218 2.3986 2.4042 2.6147 2.6158 2.7344 2.7371 3.9785 3.9794 4.0429 4.0437 4.1156 4.1161 4.1277 4.1282 4.4354 4.4360 4.5275 4.5279 4.7294 4.7295 4.8261 4.8262 4.8430 4.8437 4.9152 4.9154 5.1935 5.1937 5.2504 5.2508 10.1235 10.1335 10.2561 10.2728 10.2755 10.2813 10.3945 10.4046 11.5937 11.6083 11.7055 11.7057 11.7107 11.7143 11.8856 11.8896 12.4716 12.4761 12.5265 12.5272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2273-0.0000 ( 8865 PWs) bands (ev): -22.6593 -22.6593 -22.6274 -22.6274 -22.6257 -22.6257 -22.6136 -22.6136 -11.3177 -11.3172 -11.1252 -11.1247 -11.0982 -11.0979 -11.0284 -11.0283 -9.7254 -9.7241 -9.2840 -9.2794 -8.8372 -8.8364 -8.5055 -8.4958 -6.4297 -6.4284 -6.3936 -6.3914 -6.3468 -6.3435 -6.2892 -6.2875 -6.1810 -6.1770 -6.1343 -6.1275 -6.0739 -6.0709 -6.0503 -6.0495 -5.9784 -5.9773 -5.9400 -5.9364 -5.8975 -5.8930 -5.8711 -5.8708 -2.8088 -2.8073 -2.3752 -2.3744 -1.2262 -1.2102 -0.0519 -0.0358 1.0359 1.0555 1.0685 1.1055 1.5104 1.5183 1.9014 1.9450 2.1813 2.1889 2.5707 2.5711 2.6405 2.6481 2.7370 2.7384 3.8692 3.8743 3.8760 3.8827 3.9973 4.0037 4.0766 4.0806 4.5201 4.5260 4.5617 4.5644 4.5683 4.5725 4.6680 4.6753 4.8627 4.8709 4.9682 4.9729 5.1354 5.1384 5.2166 5.2189 10.1447 10.1577 10.3587 10.3734 10.6386 10.6555 10.8193 10.8501 11.7216 11.7294 11.9005 11.9105 11.9239 11.9403 12.1146 12.1149 12.4649 12.4698 12.6251 12.6264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2273 0.2159 ( 8842 PWs) bands (ev): -22.6592 -22.6592 -22.6275 -22.6275 -22.6256 -22.6256 -22.6136 -22.6136 -11.3423 -11.3418 -11.1371 -11.1366 -11.0897 -11.0895 -11.0209 -11.0208 -9.6979 -9.6966 -9.2583 -9.2538 -8.8263 -8.8255 -8.4994 -8.4897 -6.4384 -6.4333 -6.4082 -6.4015 -6.3580 -6.3547 -6.2982 -6.2929 -6.2022 -6.1962 -6.1511 -6.1421 -6.0868 -6.0834 -6.0605 -6.0550 -5.9805 -5.9782 -5.9424 -5.9386 -5.8990 -5.8956 -5.8711 -5.8690 -2.8107 -2.8091 -2.3753 -2.3745 -1.2184 -1.2023 -0.0264 -0.0098 1.0731 1.0906 1.1218 1.1335 1.5742 1.5814 1.9063 1.9511 2.2553 2.2617 2.5989 2.6036 2.6552 2.6648 2.7377 2.7413 3.7552 3.7588 3.9025 3.9127 3.9596 3.9622 4.0535 4.0605 4.4940 4.5009 4.5496 4.5544 4.5655 4.5696 4.6737 4.6821 4.8475 4.8552 4.9417 4.9463 5.0850 5.0882 5.1699 5.1727 10.1720 10.1844 10.4934 10.5141 10.6055 10.6197 10.8557 10.8845 11.5829 11.5943 11.7280 11.7442 11.7869 11.7952 12.0618 12.0806 12.4150 12.4223 12.5925 12.5938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4547 0.0000 ( 8842 PWs) bands (ev): -22.6434 -22.6434 -22.6434 -22.6434 -22.6191 -22.6191 -22.6191 -22.6191 -11.2077 -11.2067 -11.2056 -11.2054 -11.0822 -11.0812 -11.0797 -11.0796 -9.3865 -9.3820 -9.3790 -9.3787 -8.9374 -8.9279 -8.9258 -8.9223 -6.3745 -6.3679 -6.3632 -6.3591 -6.3290 -6.3205 -6.3114 -6.3055 -6.1211 -6.1166 -6.0919 -6.0906 -6.0640 -6.0560 -6.0548 -6.0476 -5.9766 -5.9667 -5.9657 -5.9623 -5.8910 -5.8909 -5.8830 -5.8774 -1.9257 -1.9118 -1.9100 -1.9080 -1.1674 -1.1562 -1.1552 -1.1549 0.9003 0.9145 0.9619 0.9643 1.7753 1.8191 1.8203 1.8245 2.3865 2.4002 2.4141 2.4151 2.6329 2.6540 2.6548 2.6594 3.6935 3.6938 3.7036 3.7073 3.8794 3.8803 3.8853 3.8919 4.5378 4.5400 4.5402 4.5426 4.5974 4.5992 4.6007 4.6032 4.9302 4.9364 4.9365 4.9374 5.0400 5.0436 5.0462 5.0462 10.5752 10.5825 10.6034 10.6176 11.1994 11.2162 11.2185 11.2271 11.7670 11.7674 11.7809 11.7828 12.0421 12.0682 12.0819 12.0834 12.5725 12.5827 12.5837 12.5897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4547 0.2159 ( 8862 PWs) bands (ev): -22.6434 -22.6434 -22.6434 -22.6434 -22.6191 -22.6191 -22.6191 -22.6191 -11.2187 -11.2176 -11.2166 -11.2164 -11.0835 -11.0824 -11.0810 -11.0808 -9.3629 -9.3580 -9.3553 -9.3546 -8.9192 -8.9092 -8.9072 -8.9039 -6.3875 -6.3821 -6.3819 -6.3783 -6.3447 -6.3399 -6.3222 -6.3209 -6.1365 -6.1289 -6.1061 -6.1022 -6.0720 -6.0703 -6.0640 -6.0618 -5.9759 -5.9707 -5.9703 -5.9638 -5.8936 -5.8924 -5.8839 -5.8796 -1.9131 -1.8995 -1.8961 -1.8946 -1.1509 -1.1408 -1.1372 -1.1334 0.9146 0.9290 0.9778 0.9810 1.8068 1.8495 1.8567 1.8593 2.4277 2.4329 2.4784 2.4818 2.6430 2.6591 2.6687 2.6689 3.6488 3.6489 3.6731 3.6733 3.8526 3.8526 3.8699 3.8744 4.5357 4.5380 4.5382 4.5419 4.5891 4.5934 4.5974 4.6019 4.8914 4.8954 4.9243 4.9274 5.0058 5.0104 5.0135 5.0168 10.5886 10.5939 10.6186 10.6312 11.1581 11.1734 11.1879 11.1917 11.6160 11.6227 11.6434 11.6490 12.0190 12.0472 12.0736 12.0762 12.4852 12.4893 12.4919 12.4928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.1528 ev ! total energy = -494.20656368 Ry Harris-Foulkes estimate = -494.20656368 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -120.22186577 Ry hartree contribution = 109.58624554 Ry xc contribution = -125.36089354 Ry ewald contribution = -358.21004991 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file KGeNO.save init_run : 8.74s CPU 4.65s WALL ( 1 calls) electrons : 197.78s CPU 125.82s WALL ( 1 calls) Called by init_run: wfcinit : 7.20s CPU 3.76s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 166.15s CPU 108.71s WALL ( 12 calls) sum_band : 27.68s CPU 14.93s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.10s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.18s CPU 0.09s WALL ( 13 calls) newd : 3.70s CPU 2.02s WALL ( 13 calls) mix_rho : 0.13s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.18s WALL ( 450 calls) cegterg : 162.66s CPU 106.91s WALL ( 216 calls) Called by sum_band: sum_band:bec : 4.46s CPU 2.27s WALL ( 216 calls) addusdens : 1.14s CPU 0.71s WALL ( 12 calls) Called by *egterg: h_psi : 103.23s CPU 61.43s WALL ( 1111 calls) s_psi : 9.55s CPU 5.61s WALL ( 1111 calls) g_psi : 0.12s CPU 0.07s WALL ( 877 calls) cdiaghg : 40.22s CPU 32.45s WALL ( 1093 calls) cegterg:over : 6.23s CPU 4.39s WALL ( 877 calls) cegterg:upda : 4.20s CPU 2.84s WALL ( 877 calls) cegterg:last : 0.84s CPU 0.86s WALL ( 216 calls) cdiaghg:chol : 1.79s CPU 1.49s WALL ( 1093 calls) cdiaghg:inve : 1.24s CPU 1.03s WALL ( 1093 calls) cdiaghg:para : 2.52s CPU 2.17s WALL ( 2186 calls) Called by h_psi: h_psi:vloc : 83.66s CPU 50.11s WALL ( 1111 calls) h_psi:vnl : 19.38s CPU 11.21s WALL ( 1111 calls) add_vuspsi : 10.53s CPU 6.06s WALL ( 1111 calls) General routines calbec : 12.50s CPU 7.06s WALL ( 1327 calls) fft : 0.68s CPU 0.40s WALL ( 387 calls) ffts : 0.12s CPU 0.06s WALL ( 100 calls) fftw : 96.39s CPU 56.82s WALL ( 331992 calls) interpolate : 0.23s CPU 0.13s WALL ( 100 calls) Parallel routines fft_scatter : 67.41s CPU 39.50s WALL ( 332479 calls) PWSCF : 3m33.04s CPU 2m18.34s WALL This run was terminated on: 21:41:53 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=