Program PWSCF v.5.1.1 starts on 5Nov2015 at 0: 1:31 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 Ca.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 76 44 12 3086 1352 201 Max 77 45 13 3093 1376 205 Sum 3679 2149 595 148309 65427 9721 bravais-lattice index = 14 lattice parameter (alat) = 12.8626 a.u. unit-cell volume = 1504.7837 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 12.862628 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /home/autes/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: /home/autes/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 Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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) O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 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 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 148309 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 65427 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 354, 88) NL pseudopotentials 0.66 Mb ( 177, 246) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 3087) G-vector shells 0.01 Mb ( 800) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.90 Mb ( 354, 352) Each subspace H/S matrix 1.89 Mb ( 352, 352) Each matrix 0.66 Mb ( 246, 2, 88) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 73.96947, renormalised to 74.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 47.9 secs per-process dynamical memory: 62.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.0 total cpu time spent up to now is 86.6 secs total energy = -506.53643879 Ry Harris-Foulkes estimate = -506.93188531 Ry estimated scf accuracy < 0.94520372 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 6.9 total cpu time spent up to now is 114.4 secs total energy = -506.92598392 Ry Harris-Foulkes estimate = -506.94891488 Ry estimated scf accuracy < 0.09528857 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.29E-04, avg # of iterations = 11.0 total cpu time spent up to now is 158.9 secs total energy = -506.95015069 Ry Harris-Foulkes estimate = -506.95311952 Ry estimated scf accuracy < 0.02349429 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.17E-05, avg # of iterations = 6.2 total cpu time spent up to now is 187.4 secs total energy = -506.95361033 Ry Harris-Foulkes estimate = -506.95306447 Ry estimated scf accuracy < 0.00361281 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-06, avg # of iterations = 13.0 total cpu time spent up to now is 242.1 secs total energy = -506.95299250 Ry Harris-Foulkes estimate = -506.95451092 Ry estimated scf accuracy < 0.00256802 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-06, avg # of iterations = 7.5 total cpu time spent up to now is 276.1 secs total energy = -506.95407223 Ry Harris-Foulkes estimate = -506.95430363 Ry estimated scf accuracy < 0.00119425 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 2.4 total cpu time spent up to now is 292.7 secs total energy = -506.95356038 Ry Harris-Foulkes estimate = -506.95411314 Ry estimated scf accuracy < 0.00070198 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.49E-07, avg # of iterations = 6.6 total cpu time spent up to now is 323.7 secs total energy = -506.95384349 Ry Harris-Foulkes estimate = -506.95434060 Ry estimated scf accuracy < 0.00118110 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.49E-07, avg # of iterations = 4.8 total cpu time spent up to now is 347.3 secs total energy = -506.95396567 Ry Harris-Foulkes estimate = -506.95398889 Ry estimated scf accuracy < 0.00006092 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.23E-08, avg # of iterations = 6.1 total cpu time spent up to now is 377.8 secs total energy = -506.95400032 Ry Harris-Foulkes estimate = -506.95399994 Ry estimated scf accuracy < 0.00000321 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 5.4 total cpu time spent up to now is 414.9 secs total energy = -506.95400007 Ry Harris-Foulkes estimate = -506.95400318 Ry estimated scf accuracy < 0.00001149 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 3.9 total cpu time spent up to now is 436.7 secs total energy = -506.95399936 Ry Harris-Foulkes estimate = -506.95400056 Ry estimated scf accuracy < 0.00000390 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 1.6 total cpu time spent up to now is 453.1 secs total energy = -506.95399908 Ry Harris-Foulkes estimate = -506.95399950 Ry estimated scf accuracy < 0.00000175 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 5.1 total cpu time spent up to now is 476.6 secs total energy = -506.95399958 Ry Harris-Foulkes estimate = -506.95399962 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 5.8 total cpu time spent up to now is 505.7 secs total energy = -506.95399966 Ry Harris-Foulkes estimate = -506.95399966 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.71E-11, avg # of iterations = 1.3 total cpu time spent up to now is 520.6 secs total energy = -506.95399964 Ry Harris-Foulkes estimate = -506.95399966 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.71E-11, avg # of iterations = 4.6 total cpu time spent up to now is 541.0 secs total energy = -506.95399965 Ry Harris-Foulkes estimate = -506.95399965 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-11, avg # of iterations = 4.4 total cpu time spent up to now is 561.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8099 PWs) bands (ev): -33.7981 -33.7981 -33.7396 -33.7396 -33.7396 -33.7396 -33.7396 -33.7396 -33.7119 -33.7119 -33.7119 -33.7119 -15.4824 -15.4824 -15.1500 -15.1500 -15.1500 -15.1500 -15.0919 -15.0919 -15.0919 -15.0919 -14.9413 -14.9413 -14.8213 -14.8213 -14.8062 -14.8062 -14.7167 -14.7167 -14.7098 -14.7098 -14.7098 -14.7098 -14.6179 -14.6179 -14.5993 -14.5993 -14.5993 -14.5993 -14.4956 -14.4956 -14.4956 -14.4956 -14.4949 -14.4949 -14.4949 -14.4949 -10.9404 -10.9404 -0.3100 -0.3100 0.4050 0.4050 2.5683 2.5683 2.5874 2.5874 2.5874 2.5874 6.1548 6.1548 6.2393 6.2393 6.2393 6.2393 6.5840 6.5840 7.3282 7.3282 7.4413 7.4413 7.4413 7.4413 7.7356 7.7356 7.7356 7.7356 8.2181 8.2182 8.2521 8.2521 8.2521 8.2521 8.4756 8.4762 8.4764 8.4764 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 0.0000 0.0000 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 0.2449 ( 8183 PWs) bands (ev): -33.7929 -33.7929 -33.7450 -33.7450 -33.7371 -33.7371 -33.7371 -33.7371 -33.7145 -33.7145 -33.7145 -33.7145 -15.4521 -15.4521 -15.1446 -15.1446 -15.1331 -15.1331 -15.0859 -15.0859 -15.0796 -15.0796 -14.9394 -14.9394 -14.8138 -14.8138 -14.8061 -14.8061 -14.7285 -14.7285 -14.7088 -14.7088 -14.7082 -14.7082 -14.6201 -14.6201 -14.6152 -14.6152 -14.6049 -14.6049 -14.5266 -14.5266 -14.5180 -14.5180 -14.5034 -14.5034 -14.4987 -14.4987 -10.9303 -10.9303 -0.2039 -0.2039 0.3955 0.3955 2.5663 2.5663 2.5964 2.5964 2.6060 2.6060 5.8612 5.8612 6.1146 6.1146 6.1671 6.1671 6.1718 6.1718 6.7821 6.7821 6.8373 6.8373 7.4243 7.4243 8.3003 8.3003 8.3042 8.3042 8.3693 8.3693 8.3856 8.3856 8.3877 8.3877 8.9118 8.9119 8.9336 8.9336 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 0.0000 0.0000 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 0.4899 ( 8189 PWs) bands (ev): -33.7796 -33.7796 -33.7584 -33.7584 -33.7307 -33.7307 -33.7307 -33.7307 -33.7209 -33.7209 -33.7209 -33.7209 -15.3957 -15.3957 -15.1383 -15.1383 -15.1012 -15.1012 -15.0778 -15.0778 -15.0425 -15.0425 -14.9634 -14.9634 -14.8077 -14.8077 -14.7667 -14.7667 -14.7592 -14.7592 -14.7222 -14.7222 -14.6975 -14.6975 -14.6543 -14.6543 -14.6111 -14.6111 -14.6108 -14.6108 -14.5805 -14.5805 -14.5662 -14.5662 -14.5118 -14.5118 -14.5057 -14.5057 -10.9140 -10.9140 0.0523 0.0523 0.2966 0.2966 2.5591 2.5591 2.6256 2.6256 2.6365 2.6365 5.4782 5.4782 5.6037 5.6037 6.0608 6.0608 6.1087 6.1087 6.3139 6.3139 6.3685 6.3685 7.3962 7.3962 8.5249 8.5249 8.5303 8.5303 8.9109 8.9109 8.9729 8.9729 8.9794 8.9795 9.5378 9.5378 9.6208 9.6257 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 0.0000 0.0000 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 0.2309-0.0816 ( 8183 PWs) bands (ev): -33.7929 -33.7929 -33.7450 -33.7450 -33.7371 -33.7371 -33.7371 -33.7371 -33.7145 -33.7145 -33.7145 -33.7145 -15.4521 -15.4521 -15.1446 -15.1446 -15.1331 -15.1331 -15.0859 -15.0859 -15.0796 -15.0796 -14.9394 -14.9394 -14.8138 -14.8138 -14.8061 -14.8061 -14.7285 -14.7285 -14.7088 -14.7088 -14.7082 -14.7082 -14.6201 -14.6201 -14.6152 -14.6152 -14.6049 -14.6049 -14.5266 -14.5266 -14.5180 -14.5180 -14.5034 -14.5034 -14.4987 -14.4987 -10.9303 -10.9303 -0.2039 -0.2039 0.3955 0.3955 2.5663 2.5663 2.5964 2.5964 2.6060 2.6060 5.8612 5.8612 6.1146 6.1146 6.1671 6.1671 6.1718 6.1718 6.7821 6.7821 6.8373 6.8373 7.4243 7.4243 8.3003 8.3003 8.3042 8.3042 8.3693 8.3693 8.3856 8.3856 8.3877 8.3877 8.9118 8.9119 8.9336 8.9336 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 0.0000 0.0000 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 0.2309 0.1633 ( 8172 PWs) bands (ev): -33.7912 -33.7912 -33.7398 -33.7398 -33.7397 -33.7397 -33.7397 -33.7397 -33.7188 -33.7188 -33.7118 -33.7118 -15.4417 -15.4417 -15.1425 -15.1425 -15.1257 -15.1257 -15.0864 -15.0864 -15.0744 -15.0744 -14.9396 -14.9396 -14.8151 -14.8151 -14.8006 -14.8006 -14.7351 -14.7351 -14.7087 -14.7087 -14.7025 -14.7025 -14.6237 -14.6237 -14.6201 -14.6201 -14.6082 -14.6082 -14.5322 -14.5322 -14.5149 -14.5149 -14.5135 -14.5135 -14.5071 -14.5071 -10.9270 -10.9270 -0.1731 -0.1731 0.4034 0.4034 2.5747 2.5747 2.5892 2.5892 2.6163 2.6163 5.6777 5.6777 5.8283 5.8283 5.8772 5.8772 6.3779 6.3779 7.1074 7.1074 7.1692 7.1692 7.2356 7.2356 8.0223 8.0223 8.1838 8.1838 8.4506 8.4506 8.4564 8.4564 8.6079 8.6079 8.7591 8.7591 9.1735 9.1735 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 0.0000 0.0000 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 0.2309 0.4082 ( 8159 PWs) bands (ev): -33.7807 -33.7807 -33.7508 -33.7508 -33.7372 -33.7372 -33.7321 -33.7321 -33.7260 -33.7260 -33.7143 -33.7143 -15.3920 -15.3920 -15.1320 -15.1320 -15.0992 -15.0992 -15.0771 -15.0771 -15.0515 -15.0515 -14.9558 -14.9558 -14.8156 -14.8156 -14.7685 -14.7685 -14.7589 -14.7589 -14.7086 -14.7086 -14.6976 -14.6976 -14.6481 -14.6481 -14.6248 -14.6248 -14.6189 -14.6189 -14.5767 -14.5767 -14.5490 -14.5490 -14.5230 -14.5230 -14.5168 -14.5168 -10.9131 -10.9131 0.0185 0.0185 0.3617 0.3617 2.5736 2.5736 2.6031 2.6031 2.6522 2.6522 5.1473 5.1473 5.4999 5.4999 5.6966 5.6966 6.5016 6.5016 6.5766 6.5766 6.8086 6.8086 7.2721 7.2721 8.5099 8.5099 8.5811 8.5811 8.8417 8.8417 8.8852 8.8852 8.9251 8.9251 9.3468 9.3468 9.6253 9.6255 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 0.0000 0.0000 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 0.2309-0.5715 ( 8214 PWs) bands (ev): -33.7726 -33.7726 -33.7597 -33.7597 -33.7358 -33.7358 -33.7309 -33.7309 -33.7216 -33.7216 -33.7208 -33.7208 -15.3702 -15.3702 -15.1252 -15.1252 -15.0929 -15.0929 -15.0714 -15.0714 -15.0310 -15.0310 -14.9819 -14.9819 -14.8052 -14.8052 -14.7770 -14.7770 -14.7408 -14.7408 -14.7252 -14.7252 -14.6893 -14.6893 -14.6668 -14.6668 -14.6250 -14.6250 -14.6030 -14.6030 -14.5949 -14.5949 -14.5780 -14.5780 -14.5259 -14.5259 -14.5202 -14.5202 -10.9077 -10.9077 0.1890 0.1890 0.2445 0.2445 2.5709 2.5709 2.6302 2.6302 2.6479 2.6479 5.0973 5.0973 5.3337 5.3337 5.7900 5.7900 6.0915 6.0915 6.5141 6.5141 6.7197 6.7197 7.3273 7.3273 8.6583 8.6583 8.7787 8.7787 9.0250 9.0250 9.1766 9.1766 9.2565 9.2565 9.5162 9.5163 9.6445 9.6446 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 0.0000 0.0000 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 0.2309-0.3266 ( 8202 PWs) bands (ev): -33.7849 -33.7849 -33.7493 -33.7493 -33.7398 -33.7398 -33.7306 -33.7306 -33.7210 -33.7210 -33.7156 -33.7156 -15.4114 -15.4114 -15.1338 -15.1338 -15.1146 -15.1146 -15.0779 -15.0779 -15.0617 -15.0617 -14.9475 -14.9475 -14.8184 -14.8184 -14.7818 -14.7818 -14.7467 -14.7467 -14.7094 -14.7094 -14.7039 -14.7039 -14.6368 -14.6368 -14.6179 -14.6179 -14.6149 -14.6149 -14.5622 -14.5622 -14.5401 -14.5401 -14.5176 -14.5176 -14.5099 -14.5099 -10.9183 -10.9183 -0.0513 -0.0513 0.3671 0.3671 2.5719 2.5719 2.6035 2.6035 2.6314 2.6314 5.4753 5.4753 5.6613 5.6613 5.9259 5.9259 6.1796 6.1796 6.3591 6.3591 7.0504 7.0504 7.3391 7.3391 8.2708 8.2708 8.5346 8.5346 8.6588 8.6588 8.8156 8.8156 8.8233 8.8233 9.2773 9.2773 9.4002 9.4002 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 0.0000 0.0000 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 0.4619-0.1633 ( 8189 PWs) bands (ev): -33.7796 -33.7796 -33.7584 -33.7584 -33.7307 -33.7307 -33.7307 -33.7307 -33.7209 -33.7209 -33.7209 -33.7209 -15.3957 -15.3957 -15.1383 -15.1383 -15.1012 -15.1012 -15.0778 -15.0778 -15.0425 -15.0425 -14.9634 -14.9634 -14.8077 -14.8077 -14.7667 -14.7667 -14.7592 -14.7592 -14.7222 -14.7222 -14.6975 -14.6975 -14.6543 -14.6543 -14.6111 -14.6111 -14.6108 -14.6108 -14.5805 -14.5805 -14.5662 -14.5662 -14.5118 -14.5118 -14.5057 -14.5057 -10.9140 -10.9140 0.0523 0.0523 0.2966 0.2966 2.5591 2.5591 2.6256 2.6256 2.6365 2.6365 5.4782 5.4782 5.6037 5.6037 6.0608 6.0608 6.1087 6.1087 6.3139 6.3139 6.3685 6.3685 7.3962 7.3962 8.5249 8.5249 8.5303 8.5303 8.9109 8.9109 8.9729 8.9729 8.9795 8.9795 9.5378 9.5378 9.6195 9.6225 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 0.0000 0.0000 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 0.4619 0.0816 ( 8159 PWs) bands (ev): -33.7807 -33.7807 -33.7508 -33.7508 -33.7372 -33.7372 -33.7321 -33.7321 -33.7260 -33.7260 -33.7143 -33.7143 -15.3920 -15.3920 -15.1320 -15.1320 -15.0992 -15.0992 -15.0771 -15.0771 -15.0515 -15.0515 -14.9558 -14.9558 -14.8156 -14.8156 -14.7685 -14.7685 -14.7589 -14.7589 -14.7086 -14.7086 -14.6976 -14.6976 -14.6481 -14.6481 -14.6248 -14.6248 -14.6189 -14.6189 -14.5767 -14.5767 -14.5490 -14.5490 -14.5230 -14.5230 -14.5168 -14.5168 -10.9131 -10.9131 0.0185 0.0185 0.3617 0.3617 2.5736 2.5736 2.6031 2.6031 2.6522 2.6522 5.1473 5.1473 5.4999 5.4999 5.6966 5.6966 6.5016 6.5016 6.5766 6.5766 6.8086 6.8086 7.2721 7.2721 8.5099 8.5099 8.5811 8.5811 8.8417 8.8417 8.8852 8.8852 8.9251 8.9251 9.3468 9.3468 9.6258 9.6262 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 0.0000 0.0000 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 0.4619 0.3266 ( 8172 PWs) bands (ev): -33.7755 -33.7755 -33.7402 -33.7402 -33.7398 -33.7398 -33.7398 -33.7398 -33.7343 -33.7343 -33.7117 -33.7117 -15.3641 -15.3641 -15.1305 -15.1305 -15.0781 -15.0781 -15.0666 -15.0666 -15.0442 -15.0442 -14.9667 -14.9667 -14.8110 -14.8110 -14.7809 -14.7809 -14.7464 -14.7464 -14.6947 -14.6947 -14.6818 -14.6818 -14.6622 -14.6622 -14.6448 -14.6448 -14.6421 -14.6421 -14.6029 -14.6029 -14.5428 -14.5428 -14.5393 -14.5393 -14.5267 -14.5267 -10.9062 -10.9062 0.0861 0.0861 0.4008 0.4008 2.5783 2.5783 2.5914 2.5914 2.6963 2.6963 4.6133 4.6133 5.4434 5.4434 5.4844 5.4844 6.6873 6.6873 6.8646 6.8646 6.9442 6.9442 7.0500 7.0500 8.6649 8.6649 8.7473 8.7473 8.8919 8.8919 9.1413 9.1413 9.1494 9.1494 9.5490 9.5490 9.8621 9.8623 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 0.0000 0.0000 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 0.4619-0.6532 ( 8192 PWs) bands (ev): -33.7696 -33.7696 -33.7517 -33.7517 -33.7401 -33.7401 -33.7373 -33.7373 -33.7284 -33.7284 -33.7143 -33.7143 -15.3491 -15.3491 -15.1222 -15.1222 -15.0793 -15.0793 -15.0568 -15.0568 -15.0344 -15.0344 -14.9874 -14.9874 -14.8090 -14.8090 -14.7867 -14.7867 -14.7283 -14.7283 -14.7010 -14.7010 -14.6837 -14.6837 -14.6714 -14.6714 -14.6502 -14.6502 -14.6334 -14.6334 -14.6046 -14.6046 -14.5620 -14.5620 -14.5386 -14.5386 -14.5335 -14.5335 -10.9029 -10.9029 0.1800 0.1800 0.3410 0.3410 2.5772 2.5772 2.6044 2.6044 2.6958 2.6958 4.6085 4.6085 5.3088 5.3088 5.4931 5.4931 6.5410 6.5410 6.7591 6.7591 6.7733 6.7733 7.1328 7.1328 8.9392 8.9393 9.0288 9.0288 9.1889 9.1889 9.2457 9.2457 9.2712 9.2712 9.5762 9.5763 9.8115 9.8116 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 0.0000 0.0000 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 0.4619-0.4082 ( 8214 PWs) bands (ev): -33.7726 -33.7726 -33.7597 -33.7597 -33.7358 -33.7358 -33.7309 -33.7309 -33.7216 -33.7216 -33.7208 -33.7208 -15.3702 -15.3702 -15.1252 -15.1252 -15.0929 -15.0929 -15.0714 -15.0714 -15.0310 -15.0310 -14.9819 -14.9819 -14.8052 -14.8052 -14.7770 -14.7770 -14.7408 -14.7408 -14.7252 -14.7252 -14.6893 -14.6893 -14.6668 -14.6668 -14.6250 -14.6250 -14.6030 -14.6030 -14.5949 -14.5949 -14.5780 -14.5780 -14.5259 -14.5259 -14.5202 -14.5202 -10.9077 -10.9077 0.1890 0.1890 0.2445 0.2445 2.5709 2.5709 2.6302 2.6302 2.6479 2.6479 5.0973 5.0973 5.3337 5.3337 5.7900 5.7900 6.0915 6.0915 6.5141 6.5141 6.7197 6.7197 7.3273 7.3273 8.6583 8.6583 8.7787 8.7787 9.0250 9.0250 9.1766 9.1766 9.2565 9.2565 9.5163 9.5163 9.6446 9.6446 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 0.0000 0.0000 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 0.3464-0.2449 ( 8159 PWs) bands (ev): -33.7807 -33.7807 -33.7508 -33.7508 -33.7372 -33.7372 -33.7321 -33.7321 -33.7260 -33.7260 -33.7143 -33.7143 -15.3920 -15.3920 -15.1320 -15.1320 -15.0992 -15.0992 -15.0771 -15.0771 -15.0515 -15.0515 -14.9558 -14.9558 -14.8156 -14.8156 -14.7685 -14.7685 -14.7589 -14.7589 -14.7086 -14.7086 -14.6976 -14.6976 -14.6481 -14.6481 -14.6248 -14.6248 -14.6189 -14.6189 -14.5767 -14.5767 -14.5490 -14.5490 -14.5230 -14.5230 -14.5168 -14.5168 -10.9131 -10.9131 0.0185 0.0185 0.3617 0.3617 2.5736 2.5736 2.6031 2.6031 2.6522 2.6522 5.1473 5.1473 5.4999 5.4999 5.6966 5.6966 6.5016 6.5016 6.5766 6.5766 6.8086 6.8086 7.2721 7.2721 8.5099 8.5099 8.5811 8.5811 8.8417 8.8417 8.8852 8.8853 8.9251 8.9251 9.3468 9.3468 9.6258 9.6262 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 0.0000 0.0000 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 0.3464-0.0000 ( 8202 PWs) bands (ev): -33.7849 -33.7849 -33.7493 -33.7493 -33.7398 -33.7398 -33.7306 -33.7306 -33.7210 -33.7210 -33.7156 -33.7156 -15.4114 -15.4114 -15.1338 -15.1338 -15.1146 -15.1146 -15.0779 -15.0779 -15.0617 -15.0617 -14.9475 -14.9475 -14.8184 -14.8184 -14.7818 -14.7818 -14.7467 -14.7467 -14.7094 -14.7094 -14.7039 -14.7039 -14.6368 -14.6368 -14.6179 -14.6179 -14.6149 -14.6149 -14.5622 -14.5622 -14.5401 -14.5401 -14.5176 -14.5176 -14.5099 -14.5099 -10.9183 -10.9183 -0.0513 -0.0513 0.3671 0.3671 2.5719 2.5719 2.6035 2.6035 2.6314 2.6314 5.4753 5.4753 5.6613 5.6613 5.9259 5.9259 6.1796 6.1796 6.3591 6.3591 7.0504 7.0504 7.3391 7.3391 8.2708 8.2708 8.5346 8.5346 8.6588 8.6588 8.8156 8.8156 8.8233 8.8233 9.2773 9.2773 9.4002 9.4002 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 0.0000 0.0000 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 0.3464-0.7348 ( 8187 PWs) bands (ev): -33.7712 -33.7712 -33.7538 -33.7538 -33.7399 -33.7399 -33.7357 -33.7357 -33.7238 -33.7238 -33.7168 -33.7168 -15.3572 -15.3572 -15.1193 -15.1193 -15.0868 -15.0868 -15.0634 -15.0634 -15.0372 -15.0372 -14.9824 -14.9824 -14.8117 -14.8117 -14.7791 -14.7791 -14.7364 -14.7364 -14.7099 -14.7099 -14.6882 -14.6882 -14.6655 -14.6655 -14.6397 -14.6397 -14.6248 -14.6248 -14.5924 -14.5924 -14.5644 -14.5644 -14.5382 -14.5382 -14.5316 -14.5316 -10.9047 -10.9047 0.1765 0.1765 0.3108 0.3108 2.5649 2.5649 2.6330 2.6330 2.6670 2.6670 4.8714 4.8714 5.0915 5.0915 5.8121 5.8121 6.1744 6.1744 6.6989 6.6989 6.8555 6.8555 7.2290 7.2290 8.7952 8.7952 8.9730 8.9730 8.9884 8.9884 9.2244 9.2244 9.2896 9.2897 9.6262 9.6263 9.7244 9.7244 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 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 8214 PWs) bands (ev): -33.7726 -33.7726 -33.7597 -33.7597 -33.7358 -33.7358 -33.7309 -33.7309 -33.7216 -33.7216 -33.7208 -33.7208 -15.3702 -15.3702 -15.1252 -15.1252 -15.0929 -15.0929 -15.0714 -15.0714 -15.0310 -15.0310 -14.9819 -14.9819 -14.8052 -14.8052 -14.7770 -14.7770 -14.7408 -14.7408 -14.7252 -14.7252 -14.6893 -14.6893 -14.6668 -14.6668 -14.6250 -14.6250 -14.6030 -14.6030 -14.5949 -14.5949 -14.5780 -14.5780 -14.5259 -14.5259 -14.5202 -14.5202 -10.9077 -10.9077 0.1890 0.1890 0.2445 0.2445 2.5709 2.5709 2.6302 2.6302 2.6479 2.6479 5.0973 5.0973 5.3337 5.3337 5.7900 5.7900 6.0915 6.0915 6.5141 6.5141 6.7197 6.7197 7.3273 7.3273 8.6583 8.6583 8.7787 8.7787 9.0250 9.0250 9.1766 9.1766 9.2565 9.2565 9.5162 9.5163 9.6445 9.6446 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 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 8187 PWs) bands (ev): -33.7712 -33.7712 -33.7538 -33.7538 -33.7399 -33.7399 -33.7357 -33.7357 -33.7238 -33.7238 -33.7168 -33.7168 -15.3572 -15.3572 -15.1193 -15.1193 -15.0868 -15.0868 -15.0634 -15.0634 -15.0372 -15.0372 -14.9824 -14.9824 -14.8117 -14.8117 -14.7791 -14.7791 -14.7364 -14.7364 -14.7099 -14.7099 -14.6882 -14.6882 -14.6655 -14.6655 -14.6397 -14.6397 -14.6248 -14.6248 -14.5924 -14.5924 -14.5644 -14.5644 -14.5382 -14.5382 -14.5316 -14.5316 -10.9047 -10.9047 0.1765 0.1765 0.3108 0.3108 2.5649 2.5649 2.6330 2.6330 2.6670 2.6670 4.8714 4.8714 5.0915 5.0915 5.8121 5.8121 6.1744 6.1744 6.6989 6.6989 6.8555 6.8555 7.2290 7.2290 8.7952 8.7952 8.9730 8.9730 8.9884 8.9884 9.2244 9.2244 9.2896 9.2897 9.6262 9.6263 9.7244 9.7246 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 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 8192 PWs) bands (ev): -33.7696 -33.7696 -33.7517 -33.7517 -33.7401 -33.7401 -33.7373 -33.7373 -33.7284 -33.7284 -33.7143 -33.7143 -15.3491 -15.3491 -15.1222 -15.1222 -15.0793 -15.0793 -15.0568 -15.0568 -15.0344 -15.0344 -14.9874 -14.9874 -14.8090 -14.8090 -14.7867 -14.7867 -14.7283 -14.7283 -14.7010 -14.7010 -14.6837 -14.6837 -14.6714 -14.6714 -14.6502 -14.6502 -14.6334 -14.6334 -14.6046 -14.6046 -14.5620 -14.5620 -14.5386 -14.5386 -14.5335 -14.5335 -10.9029 -10.9029 0.1800 0.1800 0.3410 0.3410 2.5772 2.5772 2.6044 2.6044 2.6958 2.6958 4.6085 4.6085 5.3088 5.3088 5.4931 5.4931 6.5410 6.5410 6.7591 6.7591 6.7733 6.7733 7.1328 7.1328 8.9392 8.9392 9.0288 9.0288 9.1889 9.1889 9.2457 9.2457 9.2712 9.2712 9.5762 9.5763 9.8116 9.8117 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 0.0000 0.0000 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 7.5941 ev ! total energy = -506.95399965 Ry Harris-Foulkes estimate = -506.95399965 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -221.73902869 Ry hartree contribution = 128.71416525 Ry xc contribution = -93.68460303 Ry ewald contribution = -320.24453316 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 18 iterations Writing output data file Ca6Ge2O.save init_run : 12.19s CPU 23.19s WALL ( 1 calls) electrons : 506.14s CPU 513.80s WALL ( 1 calls) Called by init_run: wfcinit : 6.59s CPU 7.40s WALL ( 1 calls) potinit : 0.43s CPU 1.48s WALL ( 1 calls) Called by electrons: c_bands : 445.32s CPU 450.41s WALL ( 18 calls) sum_band : 48.55s CPU 49.01s WALL ( 18 calls) v_of_rho : 0.58s CPU 1.35s WALL ( 19 calls) v_h : 0.06s CPU 0.07s WALL ( 19 calls) v_xc : 0.51s CPU 0.95s WALL ( 19 calls) newd : 11.82s CPU 12.01s WALL ( 19 calls) mix_rho : 0.48s CPU 1.78s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.64s WALL ( 703 calls) cegterg : 434.06s CPU 438.94s WALL ( 342 calls) Called by sum_band: sum_band:bec : 4.57s CPU 4.61s WALL ( 342 calls) addusdens : 4.25s CPU 4.28s WALL ( 18 calls) Called by *egterg: h_psi : 193.06s CPU 195.44s WALL ( 2406 calls) s_psi : 21.14s CPU 21.22s WALL ( 2406 calls) g_psi : 0.31s CPU 0.31s WALL ( 2045 calls) cdiaghg : 166.99s CPU 167.12s WALL ( 2387 calls) cegterg:over : 24.46s CPU 23.95s WALL ( 2045 calls) cegterg:upda : 9.45s CPU 9.89s WALL ( 2045 calls) cegterg:last : 3.46s CPU 3.54s WALL ( 342 calls) Called by h_psi: h_psi:vloc : 152.74s CPU 154.12s WALL ( 2406 calls) h_psi:vnl : 39.97s CPU 40.88s WALL ( 2406 calls) add_vuspsi : 16.46s CPU 17.34s WALL ( 2406 calls) General routines calbec : 31.47s CPU 31.51s WALL ( 2748 calls) fft : 0.98s CPU 1.62s WALL ( 573 calls) ffts : 0.10s CPU 0.10s WALL ( 148 calls) fftw : 169.45s CPU 170.35s WALL ( 394008 calls) interpolate : 0.29s CPU 0.29s WALL ( 148 calls) Parallel routines fft_scatter : 90.60s CPU 90.69s WALL ( 394729 calls) PWSCF : 8m47.58s CPU 9m33.64s WALL This run was terminated on: 0:11: 5 5Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=