Program PWSCF v.5.1.1 starts on 23Jul2015 at 18:40:16 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 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 11 9 2 549 375 56 Max 12 10 3 564 392 71 Sum 569 439 139 26767 18461 3157 bravais-lattice index = 14 lattice parameter (alat) = 7.2754 a.u. unit-cell volume = 1236.9074 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 23.0000 Ry charge density cutoff = 118.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.275445 celldm(2)= 1.142857 celldm(3)= 2.810390 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 1.142857 0.000000 ) a(3) = ( 0.000000 0.000000 2.810390 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.875000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.355823 ) 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 Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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) Se 6.00 78.96000 Se( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (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 - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5714286 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4051948 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5714286 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4051948 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1186075), wk = 0.0222222 k( 3) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1750000 0.1186075), wk = 0.0444444 k( 5) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3500000 0.1186075), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1186075), wk = 0.0222222 k( 9) = ( 0.1666667 0.1750000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1750000 0.1186075), wk = 0.0444444 k( 11) = ( 0.1666667 0.3500000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3500000 0.1186075), wk = 0.0444444 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1186075), wk = 0.0222222 k( 15) = ( 0.3333333 0.1750000 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1750000 0.1186075), wk = 0.0444444 k( 17) = ( 0.3333333 0.3500000 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3500000 0.1186075), wk = 0.0444444 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1186075), wk = 0.0222222 k( 21) = ( -0.5000000 0.1750000 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1750000 0.1186075), wk = 0.0444444 k( 23) = ( -0.5000000 0.3500000 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3500000 0.1186075), wk = 0.0444444 k( 25) = ( -0.1666667 0.0000000 0.1186075), wk = 0.0222222 k( 26) = ( -0.1666667 -0.1750000 0.1186075), wk = 0.0444444 k( 27) = ( -0.1666667 -0.3500000 0.1186075), wk = 0.0444444 k( 28) = ( -0.3333333 0.0000000 0.1186075), wk = 0.0222222 k( 29) = ( -0.3333333 -0.1750000 0.1186075), wk = 0.0444444 k( 30) = ( -0.3333333 -0.3500000 0.1186075), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0222222 k( 9) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.1666667 0.4000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0222222 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444 k( 17) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 k( 25) = ( -0.1666667 0.0000000 0.3333333), wk = 0.0222222 k( 26) = ( -0.1666667 -0.2000000 0.3333333), wk = 0.0444444 k( 27) = ( -0.1666667 -0.4000000 0.3333333), wk = 0.0444444 k( 28) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0222222 k( 29) = ( -0.3333333 -0.2000000 0.3333333), wk = 0.0444444 k( 30) = ( -0.3333333 -0.4000000 0.3333333), wk = 0.0444444 Dense grid: 26767 G-vectors FFT dimensions: ( 25, 30, 72) Smooth grid: 18461 G-vectors FFT dimensions: ( 24, 25, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 122, 48) NL pseudopotentials 0.10 Mb ( 61, 112) Each V/rho on FFT grid 0.02 Mb ( 1500) Each G-vector array 0.00 Mb ( 556) G-vector shells 0.00 Mb ( 255) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 122, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.16 Mb ( 112, 2, 48) Arrays for rho mixing 0.18 Mb ( 1500, 8) Initial potential from superposition of free atoms starting charge 39.99690, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 37.2 secs per-process dynamical memory: 20.8 Mb Self-consistent Calculation iteration # 1 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 2.6 total cpu time spent up to now is 47.6 secs total energy = -130.56584730 Ry Harris-Foulkes estimate = -130.60035727 Ry estimated scf accuracy < 0.11596202 Ry iteration # 2 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 51.7 secs total energy = -130.57334318 Ry Harris-Foulkes estimate = -130.57625423 Ry estimated scf accuracy < 0.02239234 Ry iteration # 3 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.60E-05, avg # of iterations = 3.5 total cpu time spent up to now is 56.4 secs total energy = -130.57489727 Ry Harris-Foulkes estimate = -130.57528591 Ry estimated scf accuracy < 0.00600532 Ry iteration # 4 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 2.4 total cpu time spent up to now is 60.1 secs total energy = -130.57521434 Ry Harris-Foulkes estimate = -130.57523915 Ry estimated scf accuracy < 0.00021830 Ry iteration # 5 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-07, avg # of iterations = 4.8 total cpu time spent up to now is 66.4 secs total energy = -130.57525017 Ry Harris-Foulkes estimate = -130.57526234 Ry estimated scf accuracy < 0.00003654 Ry iteration # 6 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 1.9 total cpu time spent up to now is 69.9 secs total energy = -130.57525306 Ry Harris-Foulkes estimate = -130.57525352 Ry estimated scf accuracy < 0.00000416 Ry iteration # 7 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.3 total cpu time spent up to now is 74.6 secs total energy = -130.57525405 Ry Harris-Foulkes estimate = -130.57525416 Ry estimated scf accuracy < 0.00000047 Ry iteration # 8 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.0 total cpu time spent up to now is 80.0 secs total energy = -130.57525414 Ry Harris-Foulkes estimate = -130.57525435 Ry estimated scf accuracy < 0.00000054 Ry iteration # 9 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.1 total cpu time spent up to now is 84.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2309 PWs) bands (ev): -8.4395 -8.4395 -8.0308 -8.0308 -7.0894 -7.0894 -6.4579 -6.4579 -2.0441 -2.0441 -1.3713 -1.3713 0.1336 0.1336 0.5841 0.5841 0.6850 0.6850 2.2535 2.2535 2.4357 2.4357 2.6048 2.6048 2.7047 2.7047 3.1810 3.1810 3.9028 3.9028 4.2752 4.2752 4.6767 4.6767 5.0407 5.0407 5.2409 5.2409 5.9337 5.9337 6.7628 6.7628 8.7473 8.7473 8.7510 8.7510 8.7782 8.7782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1186 ( 2327 PWs) bands (ev): -8.3632 -8.3632 -8.1693 -8.1693 -6.8968 -6.8968 -6.5915 -6.5915 -1.9309 -1.9309 -1.6195 -1.6195 0.3299 0.3299 0.5087 0.5087 1.0047 1.0047 1.7332 1.7332 2.6789 2.6789 2.7345 2.7345 2.9402 2.9402 3.0219 3.0219 3.9636 3.9636 4.1707 4.1707 4.2669 4.2669 4.5783 4.5783 5.4611 5.4611 5.8131 5.8131 7.8991 7.8991 8.4349 8.4349 8.5176 8.5176 8.8484 8.8484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1750-0.0000 ( 2321 PWs) bands (ev): -8.2536 -8.2536 -7.8566 -7.8566 -7.0874 -7.0874 -6.5386 -6.5386 -2.5688 -2.5688 -1.5587 -1.5587 -0.9089 -0.9089 -0.0498 -0.0498 0.8942 0.8942 2.6460 2.6460 2.9050 2.9050 3.2296 3.2296 3.3827 3.3827 3.5169 3.5169 4.0218 4.0218 4.6140 4.6140 4.6759 4.6759 4.8146 4.8146 5.5914 5.5914 5.8478 5.8478 6.9271 6.9271 7.8940 7.8940 8.4613 8.4613 8.7853 8.7859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1750 0.1186 ( 2323 PWs) bands (ev): -8.1805 -8.1805 -7.9935 -7.9935 -6.9131 -6.9131 -6.6502 -6.6502 -2.4053 -2.4053 -1.9573 -1.9573 -0.6150 -0.6150 -0.2292 -0.2292 1.3794 1.3794 2.3173 2.3173 2.9795 2.9795 3.1343 3.1343 3.2928 3.2928 3.5007 3.5007 4.2169 4.2169 4.4848 4.4848 4.5757 4.5757 4.9607 4.9607 5.1669 5.1669 5.6168 5.6168 7.8387 7.8387 8.2064 8.2064 8.6068 8.6068 8.6584 8.6584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3500-0.0000 ( 2300 PWs) bands (ev): -7.7708 -7.7708 -7.3990 -7.3990 -7.2696 -7.2696 -6.8679 -6.8679 -2.9140 -2.9140 -2.2780 -2.2780 -1.6616 -1.6616 -1.0675 -1.0675 1.5901 1.5901 2.6142 2.6142 3.4824 3.4824 3.8640 3.8640 4.0279 4.0279 4.3267 4.3267 4.3829 4.3829 4.4466 4.4466 4.8350 4.8350 5.3823 5.3823 5.6558 5.6558 6.0219 6.0219 7.0056 7.0056 7.6261 7.6261 7.7767 7.7767 7.9417 7.9418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3500 0.1186 ( 2306 PWs) bands (ev): -7.7140 -7.7140 -7.5603 -7.5603 -7.1027 -7.1027 -6.9341 -6.9341 -2.7497 -2.7497 -2.4044 -2.4044 -1.6281 -1.6281 -1.3003 -1.3003 2.1251 2.1251 2.9862 2.9862 3.4512 3.4512 3.5534 3.5534 3.7237 3.7237 4.1391 4.1391 4.2152 4.2152 4.3974 4.3974 4.8216 4.8216 5.0670 5.0670 5.8187 5.8187 5.9849 5.9849 7.1183 7.1183 7.5176 7.5176 8.0258 8.0258 8.1751 8.1751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 2335 PWs) bands (ev): -8.2423 -8.2423 -7.8523 -7.8523 -6.9663 -6.9663 -6.4167 -6.4167 -2.2693 -2.2693 -1.6764 -1.6764 -0.1767 -0.1767 -0.1122 -0.1122 0.8162 0.8162 2.2717 2.2717 2.5116 2.5116 2.7108 2.7108 2.8461 2.8461 2.9296 2.9296 4.0208 4.0208 4.2611 4.2611 4.3633 4.3633 5.2597 5.2597 5.3674 5.3674 5.6887 5.6887 6.9626 6.9626 8.1070 8.1070 8.6639 8.6639 9.1224 9.1225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1186 ( 2312 PWs) bands (ev): -8.1689 -8.1689 -7.9835 -7.9835 -6.7949 -6.7949 -6.5296 -6.5296 -2.1655 -2.1655 -1.8844 -1.8844 -0.1483 -0.1483 -0.1011 -0.1011 1.1955 1.1955 1.9388 1.9388 2.4186 2.4186 2.7430 2.7430 3.0467 3.0467 3.1693 3.1693 3.8716 3.8716 4.1343 4.1343 4.1893 4.1893 4.5497 4.5497 5.6053 5.6053 5.7598 5.7598 7.8449 7.8449 8.4719 8.4719 8.5772 8.5772 9.0676 9.0676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1750-0.0000 ( 2313 PWs) bands (ev): -8.0646 -8.0646 -7.6877 -7.6877 -6.9684 -6.9684 -6.4872 -6.4872 -2.5858 -2.5858 -1.6708 -1.6708 -0.9642 -0.9642 -0.3853 -0.3853 1.0487 1.0487 1.7066 1.7066 2.0143 2.0143 3.0223 3.0223 3.3420 3.3420 3.8728 3.8728 3.9999 3.9999 4.1280 4.1280 4.8211 4.8211 4.9966 4.9966 5.4795 5.4795 5.7115 5.7115 7.1143 7.1143 7.8840 7.8840 8.0733 8.0733 8.3001 8.3001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1750 0.1186 ( 2311 PWs) bands (ev): -7.9947 -7.9947 -7.8168 -7.8168 -6.8129 -6.8129 -6.5828 -6.5828 -2.4287 -2.4287 -2.0101 -2.0101 -0.7638 -0.7638 -0.5062 -0.5062 1.4404 1.4404 1.7617 1.7617 2.1442 2.1442 2.6617 2.6617 3.1522 3.1522 3.5489 3.5489 4.1369 4.1369 4.1918 4.1918 4.8766 4.8766 5.0053 5.0053 5.3046 5.3046 5.6516 5.6516 7.6832 7.6832 7.8107 7.8107 8.3294 8.3294 8.6471 8.6471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3500-0.0000 ( 2306 PWs) bands (ev): -7.6081 -7.6081 -7.2607 -7.2607 -7.1419 -7.1419 -6.7778 -6.7778 -2.7739 -2.7739 -2.1538 -2.1538 -1.5932 -1.5932 -1.0818 -1.0818 1.7160 1.7160 1.8969 1.8969 2.1987 2.1987 2.7731 2.7731 3.0081 3.0081 3.2128 3.2128 4.1883 4.1883 4.5897 4.5897 4.8788 4.8788 5.2565 5.2565 5.4849 5.4849 5.5909 5.5909 7.2508 7.2508 7.8942 7.8942 8.0788 8.0788 8.6962 8.6962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3500 0.1186 ( 2295 PWs) bands (ev): -7.5546 -7.5546 -7.4106 -7.4106 -6.9893 -6.9893 -6.8371 -6.8371 -2.6170 -2.6170 -2.2861 -2.2861 -1.5523 -1.5523 -1.2723 -1.2723 1.9161 1.9161 2.0204 2.0204 2.4673 2.4673 2.6837 2.6837 2.8725 2.8725 3.5932 3.5932 3.7040 3.7040 4.3433 4.3433 4.8490 4.8490 5.0547 5.0547 5.3257 5.3257 5.4980 5.4980 7.8149 7.8149 8.1935 8.1935 8.4520 8.4520 8.7209 8.7209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 2307 PWs) bands (ev): -7.6953 -7.6953 -7.3794 -7.3794 -6.7481 -6.7481 -6.4835 -6.4835 -2.7244 -2.7244 -2.1511 -2.1511 -1.5876 -1.5876 -1.0067 -1.0067 1.4072 1.4072 2.4320 2.4320 2.8071 2.8071 3.0881 3.0881 3.1851 3.1851 3.2638 3.2638 3.9358 3.9358 4.3752 4.3752 4.4719 4.4719 4.9108 4.9108 5.2015 5.2015 5.4041 5.4041 6.8890 6.8890 7.3830 7.3830 7.5964 7.5964 8.0224 8.0224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1186 ( 2305 PWs) bands (ev): -7.6339 -7.6339 -7.4826 -7.4826 -6.6557 -6.6557 -6.5300 -6.5300 -2.6153 -2.6153 -2.3348 -2.3348 -1.4521 -1.4521 -1.1633 -1.1633 1.8022 1.8022 2.5070 2.5070 2.6026 2.6026 2.7902 2.7902 3.4224 3.4224 3.6070 3.6070 3.9018 3.9018 4.0546 4.0546 4.2661 4.2661 4.6629 4.6629 5.1309 5.1309 5.2904 5.2904 7.0568 7.0568 7.4029 7.4029 7.9372 7.9372 8.1406 8.1406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1750-0.0000 ( 2299 PWs) bands (ev): -7.5482 -7.5482 -7.2503 -7.2503 -6.7475 -6.7475 -6.5021 -6.5021 -2.6647 -2.6647 -1.9832 -1.9832 -1.5744 -1.5744 -1.1837 -1.1837 1.3032 1.3032 1.5792 1.5792 1.7142 1.7142 2.4549 2.4549 3.1785 3.1785 3.5780 3.5780 3.6821 3.6821 4.0820 4.0820 4.2644 4.2644 4.8665 4.8665 5.0065 5.0065 5.1676 5.1676 6.9378 6.9378 7.6942 7.6942 8.1772 8.1772 8.3634 8.3634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1750 0.1186 ( 2299 PWs) bands (ev): -7.4910 -7.4910 -7.3492 -7.3492 -6.6609 -6.6609 -6.5453 -6.5453 -2.5305 -2.5305 -2.2032 -2.2032 -1.4659 -1.4659 -1.2801 -1.2801 1.3719 1.3719 1.5235 1.5235 2.1687 2.1687 2.4725 2.4725 2.9770 2.9770 3.2722 3.2722 3.7708 3.7708 4.0722 4.0722 4.2203 4.2203 4.4130 4.4130 5.1008 5.1008 5.2742 5.2742 7.5921 7.5921 7.7913 7.7913 8.2079 8.2079 8.4243 8.4243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3500-0.0000 ( 2310 PWs) bands (ev): -7.1892 -7.1892 -6.9369 -6.9369 -6.8585 -6.8585 -6.6354 -6.6354 -2.4507 -2.4507 -1.9555 -1.9555 -1.6256 -1.6256 -1.3782 -1.3782 0.8035 0.8035 1.3288 1.3288 1.3564 1.3564 1.9663 1.9663 2.2391 2.2391 2.8821 2.8821 3.0806 3.0806 3.6820 3.6820 3.8484 3.8484 4.1957 4.1957 4.9212 4.9212 5.0770 5.0770 7.5268 7.5268 8.8320 8.8320 9.4002 9.4002 9.7991 9.7991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3500 0.1186 ( 2296 PWs) bands (ev): -7.1487 -7.1487 -7.0428 -7.0428 -6.7607 -6.7607 -6.6693 -6.6693 -2.3309 -2.3309 -2.0781 -2.0781 -1.5872 -1.5872 -1.4579 -1.4579 0.9277 0.9277 1.1978 1.1978 1.4722 1.4722 1.8484 1.8484 2.3902 2.3902 2.8727 2.8727 2.9906 2.9906 3.5549 3.5549 3.9252 3.9252 4.3925 4.3925 4.7374 4.7374 5.0430 5.0430 8.1755 8.1755 8.7157 8.7157 9.3532 9.3532 9.4751 9.4751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 2284 PWs) bands (ev): -6.9789 -6.9789 -6.9789 -6.9789 -6.8659 -6.8659 -6.8659 -6.8659 -2.6177 -2.6177 -2.6177 -2.6177 -1.9262 -1.9262 -1.9262 -1.9262 2.2537 2.2537 2.2537 2.2537 3.2570 3.2570 3.2570 3.2570 3.5220 3.5220 3.5220 3.5220 4.0795 4.0795 4.0795 4.0795 4.6270 4.6270 4.6270 4.6270 4.8915 4.8915 4.8915 4.8915 7.2051 7.2051 7.2051 7.2052 7.2628 7.2628 7.2628 7.2628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1186 ( 2298 PWs) bands (ev): -6.9520 -6.9520 -6.9520 -6.9520 -6.8955 -6.8955 -6.8955 -6.8955 -2.4648 -2.4648 -2.4648 -2.4648 -2.1232 -2.1232 -2.1232 -2.1232 2.6007 2.6007 2.6007 2.6007 3.1209 3.1209 3.1209 3.1209 3.6128 3.6128 3.6128 3.6128 3.9530 3.9530 3.9530 3.9530 4.5184 4.5184 4.5184 4.5184 4.5690 4.5690 4.5690 4.5690 7.4357 7.4357 7.4357 7.4357 7.4979 7.4979 7.4979 7.4979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1750 0.0000 ( 2286 PWs) bands (ev): -6.9021 -6.9021 -6.9021 -6.9021 -6.8074 -6.8074 -6.8071 -6.8071 -2.4401 -2.4401 -2.4385 -2.4385 -1.8647 -1.8647 -1.8615 -1.8615 1.8011 1.8011 1.8569 1.8569 2.2010 2.2010 2.2658 2.2658 2.8082 2.8082 2.9325 2.9325 3.5266 3.5266 3.5279 3.5279 4.1618 4.1618 4.2692 4.2692 5.0982 5.0982 5.2130 5.2130 7.1748 7.1748 7.2491 7.2491 8.4712 8.4712 8.5045 8.5045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1750 0.1186 ( 2296 PWs) bands (ev): -6.8794 -6.8794 -6.8793 -6.8793 -6.8320 -6.8320 -6.8318 -6.8318 -2.3102 -2.3102 -2.3092 -2.3092 -2.0248 -2.0248 -2.0229 -2.0229 1.9223 1.9223 1.9747 1.9747 2.1801 2.1801 2.2478 2.2478 2.8574 2.8574 2.9684 2.9684 3.4687 3.4687 3.5278 3.5278 4.2368 4.2368 4.2586 4.2586 4.7915 4.7915 4.8349 4.8349 7.7975 7.7975 7.8285 7.8285 8.3582 8.3582 8.3752 8.3752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3500 0.0000 ( 2312 PWs) bands (ev): -6.7616 -6.7616 -6.7614 -6.7614 -6.7147 -6.7147 -6.7144 -6.7144 -2.0647 -2.0647 -2.0612 -2.0612 -1.8024 -1.8024 -1.7969 -1.7969 0.9410 0.9410 0.9628 0.9628 1.4099 1.4099 1.4179 1.4179 2.2187 2.2187 2.2231 2.2231 2.8834 2.8834 2.9201 2.9201 3.7208 3.7208 3.7739 3.7739 4.6525 4.6525 4.7092 4.7092 8.5442 8.5442 8.6384 8.6384 9.5184 9.5184 9.6345 9.6345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3500 0.1186 ( 2294 PWs) bands (ev): -6.7500 -6.7500 -6.7500 -6.7500 -6.7264 -6.7264 -6.7263 -6.7263 -2.0055 -2.0055 -2.0032 -2.0032 -1.8732 -1.8732 -1.8697 -1.8697 1.1055 1.1055 1.1290 1.1290 1.4407 1.4407 1.4655 1.4655 2.0265 2.0265 2.0546 2.0546 2.5001 2.5001 2.5273 2.5273 4.2244 4.2244 4.2484 4.2484 4.7324 4.7324 4.7528 4.7528 8.4985 8.4985 8.5337 8.5337 9.0407 9.0407 9.0909 9.0909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0000 0.1186 ( 2312 PWs) bands (ev): -8.1689 -8.1689 -7.9835 -7.9835 -6.7949 -6.7949 -6.5296 -6.5296 -2.1655 -2.1655 -1.8844 -1.8844 -0.1483 -0.1483 -0.1011 -0.1011 1.1955 1.1955 1.9388 1.9388 2.4186 2.4186 2.7430 2.7430 3.0467 3.0467 3.1693 3.1693 3.8716 3.8716 4.1343 4.1343 4.1893 4.1893 4.5497 4.5497 5.6053 5.6053 5.7598 5.7598 7.8449 7.8449 8.4719 8.4719 8.5772 8.5772 9.0676 9.0676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1750 0.1186 ( 2311 PWs) bands (ev): -7.9947 -7.9947 -7.8168 -7.8168 -6.8129 -6.8129 -6.5828 -6.5828 -2.4287 -2.4287 -2.0101 -2.0101 -0.7638 -0.7638 -0.5062 -0.5062 1.4404 1.4404 1.7617 1.7617 2.1442 2.1442 2.6617 2.6617 3.1522 3.1522 3.5489 3.5489 4.1370 4.1370 4.1918 4.1918 4.8766 4.8766 5.0053 5.0053 5.3046 5.3046 5.6516 5.6516 7.6832 7.6832 7.8107 7.8107 8.3294 8.3294 8.6471 8.6471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3500 0.1186 ( 2295 PWs) bands (ev): -7.5546 -7.5546 -7.4106 -7.4106 -6.9893 -6.9893 -6.8371 -6.8371 -2.6170 -2.6170 -2.2861 -2.2861 -1.5523 -1.5523 -1.2723 -1.2723 1.9161 1.9161 2.0204 2.0204 2.4673 2.4673 2.6837 2.6837 2.8725 2.8725 3.5932 3.5932 3.7040 3.7040 4.3433 4.3433 4.8490 4.8490 5.0547 5.0547 5.3257 5.3257 5.4980 5.4980 7.8150 7.8150 8.1935 8.1935 8.4520 8.4520 8.7209 8.7209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.0000 0.1186 ( 2305 PWs) bands (ev): -7.6339 -7.6339 -7.4826 -7.4826 -6.6557 -6.6557 -6.5300 -6.5300 -2.6153 -2.6153 -2.3348 -2.3348 -1.4521 -1.4521 -1.1633 -1.1633 1.8022 1.8022 2.5070 2.5070 2.6026 2.6026 2.7902 2.7902 3.4224 3.4224 3.6070 3.6070 3.9018 3.9018 4.0546 4.0546 4.2661 4.2661 4.6629 4.6629 5.1309 5.1309 5.2904 5.2904 7.0568 7.0568 7.4029 7.4029 7.9372 7.9372 8.1406 8.1406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1750 0.1186 ( 2299 PWs) bands (ev): -7.4910 -7.4910 -7.3492 -7.3492 -6.6609 -6.6609 -6.5453 -6.5453 -2.5305 -2.5305 -2.2032 -2.2032 -1.4659 -1.4659 -1.2801 -1.2801 1.3719 1.3719 1.5235 1.5235 2.1687 2.1687 2.4725 2.4725 2.9770 2.9770 3.2722 3.2722 3.7708 3.7708 4.0722 4.0722 4.2203 4.2203 4.4130 4.4130 5.1008 5.1008 5.2742 5.2742 7.5921 7.5921 7.7913 7.7913 8.2079 8.2079 8.4243 8.4243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3500 0.1186 ( 2296 PWs) bands (ev): -7.1487 -7.1487 -7.0428 -7.0428 -6.7607 -6.7607 -6.6693 -6.6693 -2.3309 -2.3309 -2.0781 -2.0781 -1.5872 -1.5872 -1.4579 -1.4579 0.9277 0.9277 1.1978 1.1978 1.4722 1.4722 1.8484 1.8484 2.3902 2.3902 2.8727 2.8727 2.9906 2.9906 3.5549 3.5549 3.9252 3.9252 4.3925 4.3925 4.7374 4.7374 5.0430 5.0430 8.1755 8.1755 8.7157 8.7157 9.3532 9.3532 9.4751 9.4751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3964 ev ! total energy = -130.57525424 Ry Harris-Foulkes estimate = -130.57525423 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 19.35223141 Ry hartree contribution = 8.93884628 Ry xc contribution = -51.94393511 Ry ewald contribution = -106.92239682 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GeSe.save init_run : 4.07s CPU 15.72s WALL ( 1 calls) electrons : 44.76s CPU 47.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.81s CPU 3.86s WALL ( 1 calls) potinit : 0.49s CPU 1.84s WALL ( 1 calls) Called by electrons: c_bands : 38.98s CPU 39.53s WALL ( 10 calls) sum_band : 5.00s CPU 5.33s WALL ( 10 calls) v_of_rho : 0.34s CPU 1.11s WALL ( 10 calls) v_h : 0.02s CPU 0.03s WALL ( 10 calls) v_xc : 0.31s CPU 0.73s WALL ( 10 calls) newd : 0.43s CPU 0.63s WALL ( 10 calls) mix_rho : 0.38s CPU 1.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.17s WALL ( 630 calls) cegterg : 37.99s CPU 38.43s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.43s WALL ( 300 calls) addusdens : 0.12s CPU 0.12s WALL ( 10 calls) Called by *egterg: h_psi : 19.64s CPU 20.79s WALL ( 1129 calls) s_psi : 1.39s CPU 1.43s WALL ( 1129 calls) g_psi : 0.02s CPU 0.04s WALL ( 799 calls) cdiaghg : 10.66s CPU 10.54s WALL ( 1069 calls) cegterg:over : 3.39s CPU 3.17s WALL ( 799 calls) cegterg:upda : 0.23s CPU 0.50s WALL ( 799 calls) cegterg:last : 0.14s CPU 0.26s WALL ( 300 calls) Called by h_psi: h_psi:vloc : 15.11s CPU 15.54s WALL ( 1129 calls) h_psi:vnl : 4.50s CPU 5.20s WALL ( 1129 calls) add_vuspsi : 0.82s CPU 1.16s WALL ( 1129 calls) General routines calbec : 4.90s CPU 5.09s WALL ( 1429 calls) fft : 0.44s CPU 1.88s WALL ( 304 calls) ffts : 0.01s CPU 0.04s WALL ( 80 calls) fftw : 17.32s CPU 17.89s WALL ( 176820 calls) interpolate : 0.11s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 10.98s CPU 12.38s WALL ( 177204 calls) PWSCF : 0m54.16s CPU 1m28.73s WALL This run was terminated on: 18:41:44 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=