Program PWSCF v.5.1.1 starts on 28Jul2015 at 0:43: 0 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 36 10 2523 1110 169 Max 62 37 13 2528 1127 174 Sum 1969 1159 337 80833 35741 5509 bravais-lattice index = 14 lattice parameter (alat) = 9.4241 a.u. unit-cell volume = 821.5009 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 9.424064 celldm(2)= 1.000000 celldm(3)= 1.133347 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 1.133347 ) 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 0.882343 ) 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) 2 Sym. Ops. (no inversion) found (note: 4 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 = 2 180 deg rotation - cryst. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 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 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 33 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2205856), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4411713), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 0.2205856), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 -0.4411713), wk = 0.0400000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4618802 0.2205856), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.4411713), wk = 0.0400000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.3464102 0.2205856), wk = 0.0400000 k( 12) = ( 0.2000000 0.3464102 -0.4411713), wk = 0.0200000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.5773503 0.2205856), wk = 0.0400000 k( 15) = ( 0.2000000 0.5773503 -0.4411713), wk = 0.0400000 k( 16) = ( -0.2000000 0.1154701 0.0000000), wk = 0.0200000 k( 17) = ( 0.0000000 0.2309401 -0.2205856), wk = 0.0400000 k( 18) = ( -0.2000000 0.1154701 0.2205856), wk = 0.0200000 k( 19) = ( 0.2000000 -0.1154701 0.2205856), wk = 0.0200000 k( 20) = ( -0.2000000 0.1154701 -0.4411713), wk = 0.0200000 k( 21) = ( -0.4000000 0.2309401 0.0000000), wk = 0.0200000 k( 22) = ( 0.0000000 0.4618802 -0.2205856), wk = 0.0400000 k( 23) = ( -0.4000000 0.2309401 0.2205856), wk = 0.0200000 k( 24) = ( 0.4000000 -0.2309401 0.2205856), wk = 0.0200000 k( 25) = ( -0.4000000 0.2309401 -0.4411713), wk = 0.0200000 k( 26) = ( -0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 27) = ( -0.2000000 0.3464102 -0.2205856), wk = 0.0400000 k( 28) = ( 0.2000000 -0.3464102 -0.2205856), wk = 0.0400000 k( 29) = ( -0.2000000 0.3464102 0.4411713), wk = 0.0400000 k( 30) = ( -0.4000000 0.4618802 -0.0000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.5773503 -0.2205856), wk = 0.0400000 k( 32) = ( -0.4000000 0.4618802 0.2205856), wk = 0.0400000 k( 33) = ( -0.4000000 0.4618802 -0.4411713), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 16) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0400000 k( 18) = ( -0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 20) = ( -0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 21) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 22) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0400000 k( 23) = ( -0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 24) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 25) = ( -0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 26) = ( -0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 27) = ( -0.2000000 0.4000000 -0.2500000), wk = 0.0400000 k( 28) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0400000 k( 29) = ( -0.2000000 0.4000000 0.5000000), wk = 0.0400000 k( 30) = ( -0.4000000 0.6000000 -0.0000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.6000000 -0.2500000), wk = 0.0400000 k( 32) = ( -0.4000000 0.6000000 0.2500000), wk = 0.0400000 k( 33) = ( -0.4000000 0.6000000 -0.5000000), wk = 0.0200000 Dense grid: 80833 G-vectors FFT dimensions: ( 54, 54, 64) Smooth grid: 35741 G-vectors FFT dimensions: ( 45, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 294, 58) NL pseudopotentials 0.28 Mb ( 147, 126) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2525) G-vector shells 0.01 Mb ( 1215) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 294, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.22 Mb ( 126, 2, 58) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 47.99789, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 36.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 11.0 secs total energy = -229.24183640 Ry Harris-Foulkes estimate = -230.32936271 Ry estimated scf accuracy < 2.60310574 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-03, avg # of iterations = 3.0 total cpu time spent up to now is 17.6 secs total energy = -229.74599225 Ry Harris-Foulkes estimate = -229.79388745 Ry estimated scf accuracy < 0.15393160 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 5.3 total cpu time spent up to now is 28.3 secs total energy = -229.81811489 Ry Harris-Foulkes estimate = -229.83043444 Ry estimated scf accuracy < 0.03958890 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.25E-05, avg # of iterations = 4.1 total cpu time spent up to now is 37.1 secs total energy = -229.82274272 Ry Harris-Foulkes estimate = -229.83487698 Ry estimated scf accuracy < 0.03376377 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.03E-05, avg # of iterations = 1.0 total cpu time spent up to now is 41.8 secs total energy = -229.81976302 Ry Harris-Foulkes estimate = -229.82447159 Ry estimated scf accuracy < 0.00732843 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 3.4 total cpu time spent up to now is 53.5 secs total energy = -229.82657896 Ry Harris-Foulkes estimate = -229.82896457 Ry estimated scf accuracy < 0.00962142 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 58.3 secs total energy = -229.82447394 Ry Harris-Foulkes estimate = -229.82676799 Ry estimated scf accuracy < 0.00477672 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.95E-06, avg # of iterations = 3.1 total cpu time spent up to now is 66.3 secs total energy = -229.82626823 Ry Harris-Foulkes estimate = -229.82628415 Ry estimated scf accuracy < 0.00029966 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-07, avg # of iterations = 1.3 total cpu time spent up to now is 71.2 secs total energy = -229.82625564 Ry Harris-Foulkes estimate = -229.82627203 Ry estimated scf accuracy < 0.00025409 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 76.0 secs total energy = -229.82614648 Ry Harris-Foulkes estimate = -229.82625678 Ry estimated scf accuracy < 0.00022249 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.64E-07, avg # of iterations = 1.4 total cpu time spent up to now is 80.9 secs total energy = -229.82617473 Ry Harris-Foulkes estimate = -229.82617147 Ry estimated scf accuracy < 0.00001884 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.92E-08, avg # of iterations = 4.0 total cpu time spent up to now is 89.9 secs total energy = -229.82620281 Ry Harris-Foulkes estimate = -229.82620281 Ry estimated scf accuracy < 0.00000038 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.83E-10, avg # of iterations = 2.2 total cpu time spent up to now is 95.6 secs total energy = -229.82620255 Ry Harris-Foulkes estimate = -229.82620284 Ry estimated scf accuracy < 0.00000039 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.83E-10, avg # of iterations = 3.0 total cpu time spent up to now is 103.9 secs total energy = -229.82620289 Ry Harris-Foulkes estimate = -229.82620289 Ry estimated scf accuracy < 0.00000058 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.83E-10, avg # of iterations = 1.0 total cpu time spent up to now is 108.7 secs total energy = -229.82620270 Ry Harris-Foulkes estimate = -229.82620289 Ry estimated scf accuracy < 0.00000056 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.83E-10, avg # of iterations = 1.0 total cpu time spent up to now is 113.4 secs total energy = -229.82620269 Ry Harris-Foulkes estimate = -229.82620272 Ry estimated scf accuracy < 0.00000018 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 3.5 total cpu time spent up to now is 121.5 secs total energy = -229.82620273 Ry Harris-Foulkes estimate = -229.82620273 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 1.3 total cpu time spent up to now is 126.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4493 PWs) bands (ev): -16.5876 -16.5876 -15.0644 -15.0644 -15.0641 -15.0641 -14.3760 -14.3760 -14.3602 -14.3602 -14.2275 -14.2275 -5.8240 -5.8240 -5.8222 -5.8222 -2.6594 -2.6594 -2.2914 -2.2914 -2.1602 -2.1602 -2.1148 -2.1148 -0.0022 -0.0022 0.0067 0.0067 0.1292 0.1292 0.3401 0.3401 1.0517 1.0517 1.2705 1.2705 1.2731 1.2731 1.8207 1.8207 1.8477 1.8477 1.8700 1.8700 2.2841 2.2841 2.2901 2.2901 6.0995 6.0995 10.1403 10.1403 10.1902 10.1902 11.4860 11.4860 11.5186 11.5186 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 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 0.2206 ( 4463 PWs) bands (ev): -16.4641 -16.4641 -15.6099 -15.6098 -14.6348 -14.6348 -14.3624 -14.3579 -14.3494 -14.3442 -14.2553 -14.2463 -6.5969 -6.5959 -4.7444 -4.7412 -2.9373 -2.9215 -2.3596 -2.3264 -2.3143 -2.3043 -1.8874 -1.8545 -0.2643 -0.2581 -0.0565 -0.0510 0.2651 0.2831 0.7493 0.7546 1.1633 1.1648 1.1895 1.1899 1.2689 1.2689 1.4587 1.4604 1.6883 1.7087 1.8258 1.8406 2.1980 2.2052 2.2841 2.2862 6.7551 6.7562 9.2874 9.2951 10.6360 10.7288 10.9958 11.0423 12.0420 12.1093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4412 ( 4464 PWs) bands (ev): -16.1155 -16.1155 -16.1155 -16.1155 -14.4706 -14.4706 -14.3428 -14.3428 -14.3117 -14.3117 -14.2970 -14.2970 -6.8767 -6.8767 -3.6557 -3.6557 -3.6537 -3.6537 -2.4407 -2.4407 -2.3898 -2.3898 -1.7064 -1.7064 -0.1663 -0.1663 -0.1602 -0.1602 0.2111 0.2111 0.9869 0.9869 0.9888 0.9888 1.2926 1.2926 1.3552 1.3552 1.3665 1.3665 1.7697 1.7697 1.7731 1.7731 1.7773 1.7773 2.2953 2.2953 8.0588 8.0588 8.0592 8.0592 11.0095 11.0095 11.0959 11.0959 11.3598 11.3598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 4494 PWs) bands (ev): -16.4633 -16.4632 -15.1679 -15.1644 -15.0474 -15.0398 -14.4243 -14.4138 -14.4013 -14.3847 -14.2759 -14.2680 -5.8854 -5.8768 -5.5712 -5.5650 -2.5965 -2.5610 -2.5287 -2.5123 -2.2684 -2.2433 -1.9695 -1.9373 -0.2320 -0.2147 0.0629 0.0682 0.2186 0.2230 0.5273 0.5464 0.9078 0.9121 1.2850 1.2864 1.4740 1.4757 1.5497 1.5598 1.7450 1.7638 1.8952 1.9123 2.2487 2.2548 2.3086 2.3141 6.7217 6.7229 9.9329 9.9606 10.0038 10.0329 11.2148 11.2628 11.4113 11.4707 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 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 0.2206 ( 4462 PWs) bands (ev): -16.3511 -16.3506 -15.5713 -15.5704 -14.7427 -14.7374 -14.4332 -14.4249 -14.3854 -14.3765 -14.2891 -14.2821 -6.3774 -6.3742 -4.7976 -4.7895 -3.1022 -3.0739 -2.3662 -2.3115 -2.2126 -2.1629 -1.8449 -1.8090 -0.3422 -0.3352 0.0598 0.0610 0.2198 0.2329 0.6046 0.6103 1.0303 1.0338 1.2121 1.2183 1.3530 1.3568 1.4917 1.4980 1.7723 1.7826 1.8348 1.8462 2.1327 2.1338 2.3031 2.3100 7.1918 7.1946 9.2475 9.2581 10.6527 10.7301 10.9544 11.0082 11.7644 11.7784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4412 ( 4470 PWs) bands (ev): -16.0733 -16.0713 -15.9846 -15.9835 -14.5175 -14.5168 -14.4825 -14.4798 -14.3850 -14.3798 -14.3236 -14.3192 -6.5926 -6.5916 -3.9844 -3.9675 -3.6895 -3.6570 -2.3507 -2.3121 -2.2506 -2.2174 -1.7188 -1.6756 -0.3118 -0.3045 -0.1919 -0.1863 0.2583 0.2605 0.8440 0.8504 0.9483 0.9548 1.3523 1.3554 1.4238 1.4313 1.5017 1.5121 1.6409 1.6444 1.7712 1.7742 1.8966 1.9035 2.2565 2.2581 8.1156 8.1250 8.3735 8.3818 10.9141 10.9969 11.0104 11.0318 11.6473 11.7644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 4474 PWs) bands (ev): -16.1567 -16.1562 -15.4767 -15.4743 -15.0095 -15.0041 -14.4825 -14.4793 -14.4297 -14.4170 -14.3382 -14.3295 -5.9738 -5.9691 -5.0485 -5.0426 -3.1844 -3.1775 -2.4303 -2.3886 -2.2960 -2.2602 -1.5000 -1.4767 -0.3555 -0.3441 0.0288 0.0384 0.1908 0.1967 0.5842 0.5916 0.7973 0.8045 0.9639 0.9682 1.3835 1.3905 1.7167 1.7220 1.8330 1.8359 2.0412 2.0480 2.1781 2.1829 2.3384 2.3428 7.8139 7.8189 9.3288 9.3508 9.7644 9.7955 10.8627 10.8895 11.6250 11.7084 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 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 0.2206 ( 4473 PWs) bands (ev): -16.0965 -16.0947 -15.5185 -15.5166 -15.0316 -15.0237 -14.4951 -14.4912 -14.4459 -14.4319 -14.3310 -14.3214 -5.9744 -5.9659 -4.8581 -4.8523 -3.4675 -3.4401 -2.3383 -2.3040 -2.0660 -2.0530 -1.6091 -1.6029 -0.2901 -0.2754 -0.1865 -0.1727 0.3760 0.3817 0.4008 0.4161 0.8156 0.8262 1.1734 1.1830 1.5130 1.5138 1.5529 1.5672 1.8090 1.8162 1.9123 1.9250 2.0706 2.0762 2.3171 2.3256 7.9716 7.9816 9.2144 9.2415 10.2420 10.2812 10.9596 10.9951 11.5229 11.5991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4412 ( 4476 PWs) bands (ev): -15.9967 -15.9954 -15.6422 -15.6406 -14.9761 -14.9743 -14.5190 -14.5158 -14.4540 -14.4512 -14.3408 -14.3386 -5.9657 -5.9629 -4.6030 -4.5929 -3.7093 -3.6936 -2.2515 -2.2248 -1.9167 -1.9019 -1.8317 -1.8026 -0.3780 -0.3760 -0.2586 -0.2538 0.4751 0.4872 0.6434 0.6513 0.9943 0.9995 1.2499 1.2518 1.3706 1.3780 1.5034 1.5132 1.6941 1.6954 1.7799 1.7839 1.9602 1.9632 2.3177 2.3184 8.2599 8.2667 9.0451 9.0544 10.6333 10.6551 11.0589 11.0848 11.5144 11.5253 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 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 ( 4476 PWs) bands (ev): -16.2381 -16.2376 -15.3801 -15.3763 -15.0344 -15.0250 -14.4689 -14.4654 -14.4249 -14.4147 -14.3244 -14.3197 -5.9664 -5.9578 -5.1311 -5.1230 -3.1897 -3.1835 -2.4483 -2.4056 -2.1433 -2.1141 -1.6527 -1.6228 -0.2544 -0.2370 0.0222 0.0325 0.1752 0.1771 0.6086 0.6203 0.7202 0.7253 1.1579 1.1608 1.2805 1.2813 1.7278 1.7379 1.7802 1.7854 2.0088 2.0200 2.1946 2.2017 2.3480 2.3499 7.5554 7.5589 9.5263 9.5318 9.7965 9.8308 11.1807 11.2016 11.2938 11.3251 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 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 0.2206 ( 4471 PWs) bands (ev): -16.1531 -16.1518 -15.5461 -15.5445 -14.9318 -14.9235 -14.4855 -14.4783 -14.4230 -14.4165 -14.3496 -14.3438 -6.0566 -6.0499 -4.8089 -4.8036 -3.4628 -3.4354 -2.3126 -2.2730 -2.0377 -2.0231 -1.7577 -1.7380 -0.3821 -0.3719 -0.0227 -0.0182 0.2637 0.2753 0.6091 0.6178 0.8965 0.9044 1.1282 1.1360 1.4325 1.4355 1.6208 1.6290 1.7812 1.7853 1.8558 1.8614 2.1196 2.1231 2.2624 2.2681 7.8292 7.8367 9.1853 9.1967 10.2533 10.2981 11.0475 11.0950 11.5048 11.5580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4412 ( 4458 PWs) bands (ev): -16.0041 -16.0015 -15.7526 -15.7501 -14.8415 -14.8393 -14.5000 -14.4981 -14.4240 -14.4139 -14.3842 -14.3760 -6.1095 -6.1065 -4.4233 -4.4124 -3.7747 -3.7479 -2.2028 -2.1692 -2.0507 -2.0246 -1.8006 -1.7609 -0.3995 -0.3961 -0.1954 -0.1876 0.4385 0.4410 0.5950 0.6029 1.0285 1.0304 1.3261 1.3301 1.4478 1.4498 1.4598 1.4600 1.7067 1.7069 1.8052 1.8068 1.9497 1.9574 2.2178 2.2185 8.2186 8.2310 8.8946 8.9079 10.6472 10.6586 11.0461 11.0859 11.6751 11.7207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 4458 PWs) bands (ev): -15.9669 -15.9651 -15.6550 -15.6514 -15.0287 -15.0245 -14.4857 -14.4846 -14.4177 -14.4168 -14.3660 -14.3649 -6.0150 -6.0109 -4.6573 -4.6452 -3.7623 -3.7515 -2.3087 -2.2894 -2.1613 -2.1487 -1.3258 -1.3124 -0.2012 -0.2009 -0.0225 -0.0206 0.0680 0.0699 0.5728 0.5730 0.6003 0.6048 1.0985 1.0998 1.1670 1.1717 1.7705 1.7734 1.8777 1.8808 2.1369 2.1392 2.1426 2.1535 2.3651 2.3653 8.2990 8.3138 8.9657 8.9847 9.7696 9.7801 11.0019 11.0286 11.6376 11.6491 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 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 0.2206 ( 4477 PWs) bands (ev): -15.9614 -15.9586 -15.5750 -15.5711 -15.0884 -15.0794 -14.5022 -14.4976 -14.4529 -14.4467 -14.3803 -14.3745 -5.8342 -5.8245 -4.7429 -4.7304 -3.8135 -3.7906 -2.2800 -2.2497 -2.0120 -2.0009 -1.5852 -1.5581 -0.3275 -0.3176 -0.0858 -0.0766 0.2561 0.2627 0.6554 0.6627 0.7428 0.7540 1.0413 1.0487 1.4558 1.4628 1.5777 1.5801 1.8220 1.8283 2.0003 2.0035 2.0841 2.0900 2.2596 2.2651 8.2587 8.2712 9.2396 9.2633 9.9059 9.9396 11.1061 11.1344 11.4651 11.4836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4412 ( 4468 PWs) bands (ev): -15.9530 -15.9517 -15.4589 -15.4535 -15.1877 -15.1825 -14.5091 -14.5036 -14.4703 -14.4631 -14.4088 -14.4060 -5.5744 -5.5661 -4.9229 -4.9082 -3.8266 -3.8154 -2.1109 -2.1091 -1.9276 -1.9098 -1.8879 -1.8747 -0.3981 -0.3968 -0.0799 -0.0711 0.3440 0.3541 0.8376 0.8419 0.8690 0.8696 1.1694 1.1776 1.4103 1.4137 1.5295 1.5314 1.6487 1.6497 1.8543 1.8554 2.0197 2.0210 2.2146 2.2165 8.2949 8.3021 9.4134 9.4345 10.1580 10.1753 11.2436 11.2720 11.3889 11.4135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1155 0.0000 ( 4494 PWs) bands (ev): -16.4633 -16.4632 -15.1679 -15.1644 -15.0474 -15.0398 -14.4242 -14.4138 -14.4013 -14.3847 -14.2759 -14.2680 -5.8854 -5.8768 -5.5712 -5.5650 -2.5965 -2.5610 -2.5287 -2.5123 -2.2684 -2.2433 -1.9695 -1.9373 -0.2320 -0.2147 0.0629 0.0682 0.2186 0.2230 0.5273 0.5464 0.9078 0.9121 1.2850 1.2864 1.4740 1.4757 1.5497 1.5598 1.7450 1.7638 1.8952 1.9123 2.2487 2.2548 2.3086 2.3141 6.7217 6.7229 9.9329 9.9606 10.0038 10.0329 11.2148 11.2628 11.4113 11.4707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2206 ( 4462 PWs) bands (ev): -16.3487 -16.3483 -15.5827 -15.5818 -14.7169 -14.7127 -14.4256 -14.4170 -14.3833 -14.3773 -14.3164 -14.3052 -6.3769 -6.3759 -4.7840 -4.7798 -3.0996 -3.0676 -2.3282 -2.2809 -2.1663 -2.1229 -1.9791 -1.9519 -0.3839 -0.3734 -0.0080 0.0036 0.2922 0.3082 0.7596 0.7643 1.1169 1.1226 1.1910 1.1950 1.3068 1.3135 1.5174 1.5254 1.6898 1.6992 1.8065 1.8162 2.1762 2.1857 2.2392 2.2433 7.2291 7.2317 9.1755 9.1824 10.5539 10.6318 10.9691 11.0062 11.9016 11.9370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1155 0.2206 ( 4462 PWs) bands (ev): -16.3487 -16.3483 -15.5827 -15.5818 -14.7169 -14.7127 -14.4256 -14.4170 -14.3833 -14.3773 -14.3164 -14.3052 -6.3769 -6.3759 -4.7840 -4.7798 -3.0996 -3.0676 -2.3282 -2.2809 -2.1663 -2.1229 -1.9791 -1.9519 -0.3839 -0.3734 -0.0080 0.0036 0.2922 0.3082 0.7596 0.7643 1.1169 1.1226 1.1910 1.1950 1.3068 1.3135 1.5175 1.5254 1.6898 1.6992 1.8065 1.8162 2.1762 2.1857 2.2392 2.2433 7.2291 7.2317 9.1755 9.1824 10.5539 10.6318 10.9691 11.0062 11.9016 11.9370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1155 0.2206 ( 4462 PWs) bands (ev): -16.3511 -16.3506 -15.5713 -15.5704 -14.7427 -14.7374 -14.4332 -14.4249 -14.3854 -14.3765 -14.2891 -14.2821 -6.3774 -6.3742 -4.7976 -4.7895 -3.1022 -3.0739 -2.3662 -2.3115 -2.2126 -2.1629 -1.8449 -1.8090 -0.3422 -0.3352 0.0598 0.0610 0.2198 0.2329 0.6046 0.6103 1.0303 1.0338 1.2121 1.2183 1.3530 1.3568 1.4917 1.4980 1.7723 1.7826 1.8349 1.8462 2.1327 2.1338 2.3031 2.3100 7.1918 7.1946 9.2475 9.2581 10.6527 10.7301 10.9544 11.0082 11.7644 11.7784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1155-0.4412 ( 4470 PWs) bands (ev): -16.0733 -16.0713 -15.9846 -15.9835 -14.5175 -14.5168 -14.4825 -14.4798 -14.3850 -14.3798 -14.3236 -14.3192 -6.5926 -6.5916 -3.9844 -3.9675 -3.6895 -3.6570 -2.3507 -2.3121 -2.2506 -2.2174 -1.7188 -1.6756 -0.3118 -0.3045 -0.1919 -0.1863 0.2583 0.2605 0.8440 0.8504 0.9483 0.9548 1.3523 1.3554 1.4238 1.4313 1.5017 1.5121 1.6409 1.6444 1.7712 1.7742 1.8966 1.9035 2.2565 2.2581 8.1156 8.1250 8.3735 8.3818 10.9141 10.9969 11.0104 11.0318 11.6473 11.7644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2309 0.0000 ( 4474 PWs) bands (ev): -16.1567 -16.1562 -15.4767 -15.4743 -15.0095 -15.0041 -14.4825 -14.4793 -14.4297 -14.4170 -14.3382 -14.3295 -5.9738 -5.9691 -5.0485 -5.0426 -3.1844 -3.1775 -2.4303 -2.3886 -2.2960 -2.2602 -1.5000 -1.4767 -0.3555 -0.3441 0.0288 0.0384 0.1908 0.1967 0.5842 0.5916 0.7973 0.8045 0.9639 0.9682 1.3835 1.3905 1.7167 1.7220 1.8330 1.8359 2.0412 2.0480 2.1781 2.1829 2.3384 2.3428 7.8139 7.8189 9.3288 9.3508 9.7644 9.7955 10.8627 10.8895 11.6250 11.7084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2206 ( 4473 PWs) bands (ev): -16.0850 -16.0837 -15.5651 -15.5637 -14.9690 -14.9605 -14.4996 -14.4946 -14.4537 -14.4450 -14.3421 -14.3385 -5.9788 -5.9712 -4.8310 -4.8237 -3.4691 -3.4388 -2.2778 -2.2494 -2.1196 -2.1026 -1.7319 -1.6939 -0.4152 -0.4037 -0.1261 -0.1100 0.3807 0.3975 0.6787 0.6852 0.8613 0.8757 1.2260 1.2280 1.2932 1.2983 1.5716 1.5752 1.8135 1.8239 1.9356 1.9392 2.0399 2.0455 2.2962 2.2992 8.0575 8.0691 9.0770 9.0821 10.1297 10.1726 11.0238 11.0450 11.5405 11.6216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2309 0.2206 ( 4473 PWs) bands (ev): -16.0850 -16.0837 -15.5651 -15.5637 -14.9690 -14.9605 -14.4996 -14.4946 -14.4537 -14.4450 -14.3421 -14.3385 -5.9788 -5.9712 -4.8310 -4.8237 -3.4691 -3.4388 -2.2778 -2.2494 -2.1196 -2.1026 -1.7319 -1.6939 -0.4152 -0.4037 -0.1261 -0.1100 0.3807 0.3975 0.6787 0.6852 0.8613 0.8757 1.2260 1.2280 1.2932 1.2983 1.5716 1.5752 1.8135 1.8239 1.9356 1.9392 2.0399 2.0455 2.2962 2.2992 8.0575 8.0691 9.0770 9.0821 10.1297 10.1726 11.0238 11.0450 11.5405 11.6216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2309 0.2206 ( 4473 PWs) bands (ev): -16.0965 -16.0947 -15.5185 -15.5166 -15.0316 -15.0237 -14.4951 -14.4912 -14.4459 -14.4319 -14.3311 -14.3214 -5.9744 -5.9659 -4.8581 -4.8523 -3.4675 -3.4401 -2.3383 -2.3040 -2.0660 -2.0530 -1.6091 -1.6029 -0.2901 -0.2754 -0.1865 -0.1727 0.3760 0.3817 0.4008 0.4161 0.8156 0.8262 1.1734 1.1830 1.5130 1.5138 1.5529 1.5672 1.8090 1.8162 1.9123 1.9250 2.0706 2.0762 2.3171 2.3256 7.9716 7.9816 9.2144 9.2415 10.2420 10.2812 10.9596 10.9951 11.5229 11.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2309-0.4412 ( 4476 PWs) bands (ev): -15.9967 -15.9954 -15.6421 -15.6406 -14.9761 -14.9743 -14.5190 -14.5158 -14.4540 -14.4512 -14.3408 -14.3386 -5.9657 -5.9629 -4.6030 -4.5929 -3.7093 -3.6936 -2.2515 -2.2248 -1.9167 -1.9019 -1.8317 -1.8026 -0.3780 -0.3760 -0.2586 -0.2538 0.4751 0.4872 0.6434 0.6513 0.9943 0.9995 1.2499 1.2518 1.3706 1.3780 1.5034 1.5132 1.6941 1.6954 1.7799 1.7839 1.9602 1.9632 2.3177 2.3184 8.2599 8.2667 9.0451 9.0544 10.6333 10.6551 11.0589 11.0848 11.5143 11.5252 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 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 ( 4476 PWs) bands (ev): -16.2381 -16.2376 -15.3801 -15.3763 -15.0344 -15.0250 -14.4689 -14.4654 -14.4249 -14.4147 -14.3244 -14.3197 -5.9664 -5.9578 -5.1311 -5.1230 -3.1897 -3.1835 -2.4483 -2.4056 -2.1433 -2.1141 -1.6527 -1.6228 -0.2544 -0.2370 0.0222 0.0325 0.1752 0.1771 0.6086 0.6203 0.7202 0.7253 1.1579 1.1608 1.2805 1.2813 1.7278 1.7379 1.7802 1.7854 2.0088 2.0200 2.1946 2.2017 2.3480 2.3499 7.5554 7.5589 9.5263 9.5318 9.7965 9.8308 11.1807 11.2016 11.2938 11.3251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3464-0.2206 ( 4471 PWs) bands (ev): -16.1531 -16.1518 -15.5461 -15.5445 -14.9318 -14.9235 -14.4855 -14.4783 -14.4230 -14.4165 -14.3496 -14.3438 -6.0566 -6.0499 -4.8089 -4.8036 -3.4628 -3.4354 -2.3126 -2.2730 -2.0377 -2.0231 -1.7577 -1.7380 -0.3821 -0.3719 -0.0227 -0.0182 0.2637 0.2753 0.6091 0.6178 0.8965 0.9044 1.1282 1.1360 1.4325 1.4355 1.6208 1.6290 1.7812 1.7853 1.8558 1.8614 2.1196 2.1231 2.2624 2.2681 7.8292 7.8367 9.1853 9.1967 10.2533 10.2981 11.0475 11.0950 11.5048 11.5580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464-0.2206 ( 4471 PWs) bands (ev): -16.1531 -16.1518 -15.5461 -15.5445 -14.9318 -14.9235 -14.4855 -14.4783 -14.4230 -14.4165 -14.3496 -14.3438 -6.0566 -6.0499 -4.8089 -4.8036 -3.4629 -3.4354 -2.3126 -2.2730 -2.0377 -2.0231 -1.7577 -1.7380 -0.3821 -0.3719 -0.0227 -0.0182 0.2637 0.2753 0.6091 0.6178 0.8965 0.9044 1.1282 1.1360 1.4325 1.4355 1.6208 1.6290 1.7812 1.7853 1.8558 1.8614 2.1196 2.1231 2.2624 2.2681 7.8292 7.8367 9.1853 9.1967 10.2533 10.2981 11.0475 11.0950 11.5048 11.5580 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 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 0.4412 ( 4458 PWs) bands (ev): -16.0041 -16.0015 -15.7526 -15.7501 -14.8415 -14.8392 -14.5000 -14.4981 -14.4240 -14.4139 -14.3842 -14.3760 -6.1095 -6.1065 -4.4233 -4.4124 -3.7747 -3.7479 -2.2028 -2.1692 -2.0507 -2.0246 -1.8006 -1.7609 -0.3995 -0.3961 -0.1954 -0.1876 0.4385 0.4410 0.5950 0.6029 1.0285 1.0304 1.3261 1.3301 1.4478 1.4498 1.4598 1.4600 1.7067 1.7069 1.8052 1.8068 1.9497 1.9574 2.2178 2.2185 8.2186 8.2310 8.8946 8.9079 10.6472 10.6586 11.0461 11.0859 11.6739 11.7209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4619-0.0000 ( 4458 PWs) bands (ev): -15.9669 -15.9651 -15.6550 -15.6514 -15.0287 -15.0245 -14.4857 -14.4846 -14.4177 -14.4168 -14.3660 -14.3649 -6.0150 -6.0109 -4.6573 -4.6452 -3.7623 -3.7515 -2.3087 -2.2894 -2.1613 -2.1487 -1.3258 -1.3124 -0.2012 -0.2009 -0.0225 -0.0206 0.0680 0.0699 0.5728 0.5730 0.6003 0.6048 1.0985 1.0998 1.1670 1.1717 1.7706 1.7734 1.8777 1.8808 2.1369 2.1392 2.1426 2.1535 2.3651 2.3653 8.2990 8.3138 8.9657 8.9847 9.7696 9.7801 11.0019 11.0286 11.6375 11.6483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.2206 ( 4477 PWs) bands (ev): -15.9614 -15.9586 -15.5750 -15.5711 -15.0884 -15.0794 -14.5022 -14.4976 -14.4529 -14.4467 -14.3803 -14.3745 -5.8342 -5.8245 -4.7429 -4.7304 -3.8135 -3.7906 -2.2800 -2.2497 -2.0120 -2.0009 -1.5852 -1.5581 -0.3275 -0.3176 -0.0858 -0.0766 0.2561 0.2627 0.6554 0.6627 0.7428 0.7540 1.0413 1.0487 1.4558 1.4628 1.5777 1.5801 1.8220 1.8283 2.0003 2.0035 2.0841 2.0900 2.2596 2.2651 8.2587 8.2712 9.2396 9.2633 9.9059 9.9396 11.1061 11.1344 11.4651 11.4836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4619 0.2206 ( 4477 PWs) bands (ev): -15.9614 -15.9586 -15.5750 -15.5711 -15.0884 -15.0794 -14.5022 -14.4976 -14.4529 -14.4467 -14.3803 -14.3745 -5.8342 -5.8245 -4.7429 -4.7304 -3.8135 -3.7906 -2.2800 -2.2497 -2.0120 -2.0009 -1.5852 -1.5581 -0.3275 -0.3176 -0.0858 -0.0766 0.2561 0.2627 0.6554 0.6627 0.7428 0.7540 1.0413 1.0487 1.4558 1.4628 1.5777 1.5801 1.8220 1.8283 2.0003 2.0035 2.0841 2.0900 2.2596 2.2651 8.2587 8.2712 9.2396 9.2633 9.9059 9.9396 11.1061 11.1344 11.4651 11.4836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4619-0.4412 ( 4468 PWs) bands (ev): -15.9530 -15.9517 -15.4589 -15.4535 -15.1877 -15.1825 -14.5091 -14.5036 -14.4703 -14.4631 -14.4088 -14.4060 -5.5744 -5.5661 -4.9229 -4.9082 -3.8266 -3.8154 -2.1109 -2.1091 -1.9276 -1.9098 -1.8879 -1.8747 -0.3981 -0.3968 -0.0799 -0.0711 0.3440 0.3541 0.8376 0.8419 0.8690 0.8696 1.1694 1.1776 1.4103 1.4137 1.5295 1.5314 1.6487 1.6497 1.8543 1.8554 2.0197 2.0210 2.2146 2.2165 8.2949 8.3021 9.4134 9.4345 10.1580 10.1753 11.2436 11.2720 11.3889 11.4135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9487 ev ! total energy = -229.82620272 Ry Harris-Foulkes estimate = -229.82620273 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.89834722 Ry hartree contribution = 72.04024314 Ry xc contribution = -65.10290188 Ry ewald contribution = -144.86519675 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file GeO2.save init_run : 3.45s CPU 3.73s WALL ( 1 calls) electrons : 118.53s CPU 121.56s WALL ( 1 calls) Called by init_run: wfcinit : 2.44s CPU 2.53s WALL ( 1 calls) potinit : 0.08s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 101.97s CPU 104.24s WALL ( 18 calls) sum_band : 15.56s CPU 15.92s WALL ( 18 calls) v_of_rho : 0.12s CPU 0.16s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.11s CPU 0.13s WALL ( 19 calls) newd : 0.74s CPU 0.77s WALL ( 19 calls) mix_rho : 0.12s CPU 0.15s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.17s WALL ( 1221 calls) cegterg : 99.92s CPU 102.13s WALL ( 594 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.54s WALL ( 594 calls) addusdens : 0.36s CPU 0.36s WALL ( 18 calls) Called by *egterg: h_psi : 73.99s CPU 76.34s WALL ( 2065 calls) s_psi : 2.86s CPU 2.88s WALL ( 2065 calls) g_psi : 0.12s CPU 0.12s WALL ( 1438 calls) cdiaghg : 15.98s CPU 15.71s WALL ( 2032 calls) cegterg:over : 3.44s CPU 3.19s WALL ( 1438 calls) cegterg:upda : 1.04s CPU 1.62s WALL ( 1438 calls) cegterg:last : 0.58s CPU 0.84s WALL ( 597 calls) Called by h_psi: h_psi:vloc : 69.66s CPU 71.07s WALL ( 2065 calls) h_psi:vnl : 4.29s CPU 5.17s WALL ( 2065 calls) add_vuspsi : 1.61s CPU 2.20s WALL ( 2065 calls) General routines calbec : 3.63s CPU 3.89s WALL ( 2659 calls) fft : 0.30s CPU 0.35s WALL ( 573 calls) ffts : 0.04s CPU 0.04s WALL ( 148 calls) fftw : 82.99s CPU 81.23s WALL ( 437644 calls) interpolate : 0.11s CPU 0.11s WALL ( 148 calls) Parallel routines fft_scatter : 78.95s CPU 54.04s WALL ( 438365 calls) PWSCF : 2m 5.22s CPU 2m12.87s WALL This run was terminated on: 0:45:13 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=