Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:49:43 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 2 541 371 56 Max 12 10 3 556 385 71 Sum 557 435 139 26363 18157 3117 bravais-lattice index = 14 lattice parameter (alat) = 7.2188 a.u. unit-cell volume = 1218.3033 (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)= 7.218753 celldm(2)= 1.146597 celldm(3)= 2.824607 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 1.146597 0.000000 ) a(3) = ( 0.000000 0.000000 2.824607 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.872146 -0.000000 ) b(3) = ( 0.000000 0.000000 0.354032 ) 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 ) ( 0.5732984 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4123037 ) 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 ) ( 0.5732984 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4123037 ) 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 0.1180105), wk = 0.0222222 k( 3) = ( 0.0000000 0.1744292 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1744292 0.1180105), wk = 0.0444444 k( 5) = ( 0.0000000 0.3488584 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3488584 0.1180105), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1180105), wk = 0.0222222 k( 9) = ( 0.1666667 0.1744292 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1744292 0.1180105), wk = 0.0444444 k( 11) = ( 0.1666667 0.3488584 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3488584 0.1180105), wk = 0.0444444 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1180105), wk = 0.0222222 k( 15) = ( 0.3333333 0.1744292 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1744292 0.1180105), wk = 0.0444444 k( 17) = ( 0.3333333 0.3488584 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3488584 0.1180105), wk = 0.0444444 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1180105), wk = 0.0222222 k( 21) = ( -0.5000000 0.1744292 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1744292 0.1180105), wk = 0.0444444 k( 23) = ( -0.5000000 0.3488584 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3488584 0.1180105), wk = 0.0444444 k( 25) = ( -0.1666667 0.0000000 0.1180105), wk = 0.0222222 k( 26) = ( -0.1666667 -0.1744292 0.1180105), wk = 0.0444444 k( 27) = ( -0.1666667 -0.3488584 0.1180105), wk = 0.0444444 k( 28) = ( -0.3333333 0.0000000 0.1180105), wk = 0.0222222 k( 29) = ( -0.3333333 -0.1744292 0.1180105), wk = 0.0444444 k( 30) = ( -0.3333333 -0.3488584 0.1180105), 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: 26363 G-vectors FFT dimensions: ( 25, 30, 72) Smooth grid: 18157 G-vectors FFT dimensions: ( 24, 25, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 120, 48) NL pseudopotentials 0.10 Mb ( 60, 112) Each V/rho on FFT grid 0.02 Mb ( 1500) Each G-vector array 0.00 Mb ( 543) G-vector shells 0.00 Mb ( 277) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 120, 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 37.6 secs per-process dynamical memory: 20.7 Mb Self-consistent Calculation iteration # 1 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 2.6 total cpu time spent up to now is 48.1 secs total energy = -130.56238532 Ry Harris-Foulkes estimate = -130.59430137 Ry estimated scf accuracy < 0.11039526 Ry iteration # 2 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 1.9 total cpu time spent up to now is 52.1 secs total energy = -130.56869718 Ry Harris-Foulkes estimate = -130.57176243 Ry estimated scf accuracy < 0.02267475 Ry iteration # 3 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.67E-05, avg # of iterations = 3.7 total cpu time spent up to now is 56.9 secs total energy = -130.57022298 Ry Harris-Foulkes estimate = -130.57062888 Ry estimated scf accuracy < 0.00586182 Ry iteration # 4 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 2.1 total cpu time spent up to now is 60.5 secs total energy = -130.57054937 Ry Harris-Foulkes estimate = -130.57057681 Ry estimated scf accuracy < 0.00021161 Ry iteration # 5 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.29E-07, avg # of iterations = 5.2 total cpu time spent up to now is 67.0 secs total energy = -130.57058486 Ry Harris-Foulkes estimate = -130.57059709 Ry estimated scf accuracy < 0.00003804 Ry iteration # 6 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.51E-08, avg # of iterations = 1.9 total cpu time spent up to now is 70.6 secs total energy = -130.57058868 Ry Harris-Foulkes estimate = -130.57058864 Ry estimated scf accuracy < 0.00000352 Ry iteration # 7 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.79E-09, avg # of iterations = 2.3 total cpu time spent up to now is 75.2 secs total energy = -130.57058947 Ry Harris-Foulkes estimate = -130.57058953 Ry estimated scf accuracy < 0.00000044 Ry iteration # 8 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.9 total cpu time spent up to now is 80.5 secs total energy = -130.57058952 Ry Harris-Foulkes estimate = -130.57058972 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 84.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2297 PWs) bands (ev): -8.3960 -8.3960 -8.0106 -8.0106 -6.9387 -6.9387 -6.3257 -6.3257 -1.9811 -1.9811 -1.2757 -1.2757 0.2711 0.2711 0.8394 0.8394 0.8634 0.8634 2.3108 2.3108 2.4878 2.4878 2.6951 2.6951 2.8475 2.8475 3.3008 3.3008 4.1199 4.1199 4.4442 4.4442 4.8772 4.8772 5.1731 5.1731 5.4460 5.4460 6.1849 6.1849 6.8850 6.8850 8.8893 8.8893 8.9810 8.9810 9.0162 9.0162 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 0.1180 ( 2287 PWs) bands (ev): -8.3219 -8.3219 -8.1371 -8.1371 -6.7568 -6.7568 -6.4583 -6.4583 -1.8635 -1.8635 -1.5385 -1.5385 0.5374 0.5374 0.7696 0.7696 1.1138 1.1138 1.8133 1.8133 2.7269 2.7269 2.8623 2.8623 3.0297 3.0297 3.1514 3.1514 4.1258 4.1258 4.3011 4.3011 4.4707 4.4707 4.7836 4.7836 5.6688 5.6688 6.0451 6.0451 8.0632 8.0632 8.6257 8.6257 8.7253 8.7253 9.0561 9.0561 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 0.1744-0.0000 ( 2293 PWs) bands (ev): -8.2026 -8.2026 -7.8289 -7.8289 -6.9424 -6.9424 -6.4172 -6.4172 -2.5062 -2.5062 -1.4862 -1.4862 -0.7372 -0.7372 0.1264 0.1264 1.0056 1.0056 2.7459 2.7459 3.0506 3.0506 3.3178 3.3178 3.5023 3.5023 3.6470 3.6470 4.2479 4.2479 4.7776 4.7776 4.8634 4.8634 5.0044 5.0044 5.7678 5.7678 6.0608 6.0608 7.1169 7.1169 8.1180 8.1180 8.6606 8.6607 8.9553 8.9554 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 0.1744 0.1180 ( 2280 PWs) bands (ev): -8.1316 -8.1316 -7.9533 -7.9533 -6.7805 -6.7805 -6.5265 -6.5265 -2.3402 -2.3402 -1.8853 -1.8853 -0.4412 -0.4412 -0.0492 -0.0492 1.4846 1.4846 2.4244 2.4244 3.1278 3.1278 3.2430 3.2430 3.4052 3.4052 3.5871 3.5871 4.4284 4.4284 4.6813 4.6813 4.7811 4.7811 5.1592 5.1592 5.3316 5.3316 5.8081 5.8081 8.0518 8.0518 8.4307 8.4307 8.8248 8.8248 8.8732 8.8732 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 0.3489-0.0000 ( 2270 PWs) bands (ev): -7.6953 -7.6953 -7.3482 -7.3482 -7.1530 -7.1530 -6.7802 -6.7802 -2.8322 -2.8322 -2.1524 -2.1524 -1.5803 -1.5803 -0.9422 -0.9422 1.6962 1.6962 2.7471 2.7471 3.6550 3.6550 4.0097 4.0097 4.2383 4.2383 4.4541 4.4541 4.5182 4.5182 4.6088 4.6088 4.9268 4.9268 5.5814 5.5814 5.8762 5.8762 6.1805 6.1805 7.2514 7.2514 7.8434 7.8434 8.0127 8.0127 8.2156 8.2156 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 0.3489 0.1180 ( 2263 PWs) bands (ev): -7.6388 -7.6388 -7.4886 -7.4886 -7.0080 -7.0080 -6.8450 -6.8450 -2.6627 -2.6627 -2.2975 -2.2975 -1.5301 -1.5301 -1.1822 -1.1822 2.2395 2.2395 3.1450 3.1450 3.5422 3.5422 3.7227 3.7227 3.8915 3.8915 4.2683 4.2683 4.3947 4.3947 4.5685 4.5685 4.9810 4.9810 5.2229 5.2229 6.0223 6.0223 6.1593 6.1593 7.3632 7.3632 7.7437 7.7437 8.2777 8.2777 8.3620 8.3620 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 ( 2299 PWs) bands (ev): -8.1931 -8.1931 -7.8248 -7.8248 -6.8154 -6.8154 -6.2840 -6.2840 -2.2022 -2.2022 -1.5762 -1.5762 0.0675 0.0675 0.0792 0.0792 0.9226 0.9226 2.3654 2.3654 2.5733 2.5733 2.8180 2.8180 2.9457 2.9457 3.0127 3.0127 4.2060 4.2060 4.4437 4.4437 4.5268 4.5268 5.4371 5.4371 5.5491 5.5491 5.9067 5.9067 7.1036 7.1036 8.2491 8.2491 8.8578 8.8578 9.3034 9.3034 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 0.1180 ( 2283 PWs) bands (ev): -8.1218 -8.1218 -7.9449 -7.9449 -6.6542 -6.6542 -6.3956 -6.3956 -2.0932 -2.0932 -1.7972 -1.7972 0.0919 0.0919 0.1147 0.1147 1.2893 1.2893 2.0230 2.0230 2.5160 2.5160 2.8410 2.8410 3.1215 3.1215 3.2576 3.2576 4.0572 4.0572 4.3043 4.3043 4.3600 4.3600 4.6852 4.6852 5.8193 5.8193 5.9744 5.9744 8.0229 8.0229 8.6459 8.6459 8.7212 8.7212 9.2889 9.2889 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 0.1744-0.0000 ( 2280 PWs) bands (ev): -8.0081 -8.0081 -7.6528 -7.6528 -6.8233 -6.8233 -6.3642 -6.3642 -2.5151 -2.5151 -1.5839 -1.5839 -0.7776 -0.7776 -0.1966 -0.1966 1.1498 1.1498 1.7975 1.7975 2.0889 2.0889 3.1829 3.1829 3.5083 3.5083 4.0089 4.0089 4.1267 4.1267 4.2559 4.2559 4.9559 4.9559 5.1659 5.1659 5.6464 5.6464 5.9075 5.9075 7.3183 7.3183 8.0964 8.0964 8.2892 8.2892 8.4753 8.4753 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 0.1744 0.1180 ( 2274 PWs) bands (ev): -7.9400 -7.9400 -7.7703 -7.7703 -6.6795 -6.6795 -6.4578 -6.4578 -2.3545 -2.3545 -1.9269 -1.9269 -0.5772 -0.5772 -0.3180 -0.3180 1.5427 1.5427 1.8502 1.8502 2.2299 2.2299 2.7881 2.7881 3.3250 3.3250 3.6887 3.6887 4.2628 4.2628 4.3092 4.3092 5.0389 5.0389 5.1645 5.1645 5.4903 5.4903 5.8437 5.8437 7.8875 7.8875 8.0150 8.0150 8.5379 8.5379 8.8443 8.8443 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 0.3489-0.0000 ( 2280 PWs) bands (ev): -7.5278 -7.5278 -7.2031 -7.2031 -7.0234 -7.0234 -6.6853 -6.6853 -2.6826 -2.6826 -2.0189 -2.0189 -1.4998 -1.4998 -0.9461 -0.9461 1.8306 1.8306 2.0147 2.0147 2.3037 2.3037 2.9340 2.9340 3.1487 3.1487 3.3417 3.3417 4.3095 4.3095 4.7438 4.7438 5.0304 5.0304 5.4084 5.4084 5.6531 5.6531 5.7669 5.7669 7.4775 7.4775 8.0834 8.0834 8.3009 8.3009 8.9725 8.9725 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 0.3489 0.1180 ( 2270 PWs) bands (ev): -7.4747 -7.4747 -7.3339 -7.3339 -6.8909 -6.8909 -6.7434 -6.7434 -2.5204 -2.5204 -2.1701 -2.1701 -1.4422 -1.4422 -1.1435 -1.1435 2.0328 2.0328 2.1310 2.1310 2.6003 2.6003 2.8390 2.8390 3.0027 3.0027 3.6820 3.6820 3.8631 3.8631 4.4828 4.4828 5.0084 5.0084 5.2426 5.2426 5.4753 5.4753 5.6677 5.6677 8.0262 8.0262 8.3834 8.3834 8.7126 8.7126 8.9500 8.9500 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 ( 2273 PWs) bands (ev): -7.6289 -7.6289 -7.3280 -7.3280 -6.6081 -6.6081 -6.3594 -6.3594 -2.6425 -2.6425 -2.0406 -2.0406 -1.3937 -1.3937 -0.8262 -0.8262 1.5031 1.5031 2.5297 2.5297 2.8924 2.8924 3.1944 3.1944 3.2787 3.2787 3.3754 3.3754 4.0958 4.0958 4.5302 4.5302 4.6324 4.6324 5.0604 5.0604 5.3673 5.3673 5.5669 5.5669 7.0468 7.0468 7.5977 7.5977 7.7390 7.7390 8.1579 8.1579 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 0.1180 ( 2266 PWs) bands (ev): -7.5689 -7.5689 -7.4235 -7.4235 -6.5236 -6.5236 -6.4043 -6.4043 -2.5272 -2.5272 -2.2330 -2.2330 -1.2617 -1.2617 -0.9790 -0.9790 1.8993 1.8993 2.6051 2.6051 2.6987 2.6987 2.8752 2.8752 3.5178 3.5178 3.7090 3.7090 4.0681 4.0681 4.2279 4.2279 4.4295 4.4295 4.8120 4.8120 5.2838 5.2838 5.4525 5.4525 7.2176 7.2176 7.5495 7.5495 8.1020 8.1020 8.3198 8.3198 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 0.1744-0.0000 ( 2259 PWs) bands (ev): -7.4751 -7.4751 -7.1919 -7.1919 -6.6115 -6.6115 -6.3823 -6.3823 -2.5733 -2.5733 -1.8709 -1.8709 -1.3790 -1.3790 -1.0209 -1.0209 1.3717 1.3717 1.6775 1.6775 1.7745 1.7745 2.5924 2.5924 3.3165 3.3165 3.6893 3.6893 3.8419 3.8419 4.1966 4.1966 4.3850 4.3850 5.0414 5.0414 5.1613 5.1613 5.3086 5.3086 7.1472 7.1472 7.8242 7.8242 8.3602 8.3602 8.5781 8.5781 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 0.1744 0.1180 ( 2268 PWs) bands (ev): -7.4192 -7.4192 -7.2829 -7.2829 -6.5332 -6.5332 -6.4239 -6.4239 -2.4342 -2.4342 -2.0954 -2.0954 -1.2806 -1.2806 -1.1091 -1.1091 1.4426 1.4426 1.5875 1.5875 2.2792 2.2792 2.5889 2.5889 3.1209 3.1209 3.3817 3.3817 3.9132 3.9132 4.1981 4.1981 4.3580 4.3580 4.5469 4.5469 5.2725 5.2725 5.4433 5.4433 7.7750 7.7750 7.9356 7.9356 8.3858 8.3858 8.6227 8.6227 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 0.3489-0.0000 ( 2272 PWs) bands (ev): -7.0963 -7.0963 -6.8590 -6.8590 -6.7390 -6.7390 -6.5323 -6.5323 -2.3343 -2.3343 -1.7980 -1.7980 -1.5033 -1.5033 -1.2338 -1.2338 0.8759 0.8759 1.3957 1.3957 1.4600 1.4600 2.0614 2.0614 2.3531 2.3531 3.0344 3.0344 3.2005 3.2005 3.8000 3.8000 3.9886 3.9886 4.3354 4.3354 5.0726 5.0726 5.2399 5.2399 7.7139 7.7139 9.0658 9.0658 9.5708 9.5708 10.0082 10.0082 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 0.3489 0.1180 ( 2265 PWs) bands (ev): -7.0560 -7.0560 -6.9520 -6.9520 -6.6544 -6.6544 -6.5657 -6.5657 -2.2101 -2.2101 -1.9411 -1.9411 -1.4494 -1.4494 -1.3134 -1.3134 0.9991 0.9991 1.2624 1.2624 1.5810 1.5810 1.9520 1.9520 2.4977 2.4977 2.9900 2.9900 3.1246 3.1246 3.6869 3.6869 4.0679 4.0679 4.5686 4.5686 4.8638 4.8638 5.1960 5.1960 8.3751 8.3751 8.9347 8.9347 9.5365 9.5365 9.6526 9.6526 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 ( 2236 PWs) bands (ev): -6.8838 -6.8838 -6.8838 -6.8838 -6.7698 -6.7698 -6.7698 -6.7698 -2.4864 -2.4864 -2.4864 -2.4864 -1.7843 -1.7843 -1.7843 -1.7843 2.3599 2.3599 2.3599 2.3599 3.3665 3.3665 3.3665 3.3665 3.6627 3.6627 3.6627 3.6627 4.1959 4.1959 4.1959 4.1959 4.7603 4.7603 4.7603 4.7603 5.0265 5.0265 5.0265 5.0265 7.3770 7.3770 7.3770 7.3770 7.4773 7.4773 7.4773 7.4773 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 0.1180 ( 2258 PWs) bands (ev): -6.8566 -6.8566 -6.8566 -6.8566 -6.7997 -6.7997 -6.7997 -6.7997 -2.3316 -2.3316 -2.3316 -2.3316 -1.9849 -1.9849 -1.9849 -1.9849 2.7054 2.7054 2.7054 2.7054 3.2257 3.2257 3.2257 3.2257 3.7543 3.7543 3.7543 3.7543 4.0768 4.0768 4.0768 4.0768 4.6591 4.6591 4.6591 4.6591 4.7120 4.7120 4.7120 4.7120 7.5982 7.5982 7.5982 7.5982 7.6805 7.6805 7.6805 7.6805 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 0.1744 0.0000 ( 2252 PWs) bands (ev): -6.8034 -6.8034 -6.8034 -6.8034 -6.7081 -6.7081 -6.7078 -6.7078 -2.3045 -2.3045 -2.3028 -2.3028 -1.7241 -1.7241 -1.7205 -1.7205 1.8784 1.8784 1.9339 1.9339 2.2849 2.2849 2.3554 2.3554 2.9597 2.9597 3.0931 3.0931 3.6180 3.6180 3.6182 3.6182 4.3211 4.3211 4.4308 4.4308 5.2608 5.2608 5.3781 5.3781 7.3459 7.3459 7.4207 7.4207 8.5951 8.5951 8.6270 8.6270 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 0.1744 0.1180 ( 2258 PWs) bands (ev): -6.7805 -6.7805 -6.7804 -6.7804 -6.7328 -6.7328 -6.7326 -6.7326 -2.1735 -2.1735 -2.1725 -2.1725 -1.8857 -1.8857 -1.8835 -1.8835 1.9992 1.9992 2.0527 2.0527 2.2540 2.2540 2.3218 2.3218 3.0110 3.0110 3.1233 3.1233 3.5911 3.5911 3.6507 3.6507 4.3877 4.3877 4.4130 4.4130 4.9455 4.9455 4.9901 4.9901 7.9586 7.9586 7.9894 7.9894 8.4945 8.4945 8.5110 8.5110 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 0.3489 0.0000 ( 2252 PWs) bands (ev): -6.6555 -6.6555 -6.6553 -6.6553 -6.6101 -6.6101 -6.6097 -6.6097 -1.9173 -1.9173 -1.9132 -1.9132 -1.6705 -1.6705 -1.6640 -1.6640 1.0066 1.0066 1.0295 1.0295 1.4827 1.4827 1.4925 1.4925 2.3520 2.3520 2.3576 2.3576 2.9818 2.9818 3.0231 3.0231 3.8667 3.8667 3.9224 3.9224 4.7980 4.7980 4.8576 4.8576 8.7566 8.7566 8.8555 8.8555 9.7223 9.7223 9.8411 9.8411 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 0.3489 0.1180 ( 2252 PWs) bands (ev): -6.6443 -6.6443 -6.6443 -6.6443 -6.6214 -6.6214 -6.6213 -6.6213 -1.8619 -1.8619 -1.8593 -1.8593 -1.7371 -1.7371 -1.7328 -1.7328 1.1731 1.1731 1.1979 1.1979 1.5029 1.5029 1.5280 1.5280 2.1605 2.1605 2.1883 2.1883 2.6101 2.6101 2.6395 2.6395 4.3735 4.3735 4.3992 4.3992 4.8811 4.8811 4.9027 4.9027 8.6954 8.6954 8.7324 8.7324 9.2321 9.2321 9.2838 9.2838 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 0.1180 ( 2283 PWs) bands (ev): -8.1218 -8.1218 -7.9449 -7.9449 -6.6542 -6.6542 -6.3956 -6.3956 -2.0932 -2.0932 -1.7972 -1.7972 0.0919 0.0919 0.1147 0.1147 1.2893 1.2893 2.0230 2.0230 2.5160 2.5160 2.8410 2.8410 3.1215 3.1215 3.2576 3.2576 4.0572 4.0572 4.3043 4.3043 4.3600 4.3600 4.6852 4.6852 5.8193 5.8193 5.9744 5.9744 8.0229 8.0229 8.6459 8.6459 8.7212 8.7212 9.2889 9.2889 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 =-0.1667-0.1744 0.1180 ( 2274 PWs) bands (ev): -7.9400 -7.9400 -7.7703 -7.7703 -6.6795 -6.6795 -6.4578 -6.4578 -2.3545 -2.3545 -1.9269 -1.9269 -0.5772 -0.5772 -0.3180 -0.3180 1.5427 1.5427 1.8502 1.8502 2.2299 2.2299 2.7881 2.7881 3.3250 3.3250 3.6887 3.6887 4.2628 4.2628 4.3092 4.3092 5.0389 5.0389 5.1645 5.1645 5.4903 5.4903 5.8437 5.8437 7.8875 7.8875 8.0150 8.0150 8.5379 8.5379 8.8443 8.8443 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 =-0.1667-0.3489 0.1180 ( 2270 PWs) bands (ev): -7.4747 -7.4747 -7.3339 -7.3339 -6.8909 -6.8909 -6.7434 -6.7434 -2.5204 -2.5204 -2.1701 -2.1701 -1.4422 -1.4422 -1.1435 -1.1435 2.0328 2.0328 2.1310 2.1310 2.6003 2.6003 2.8390 2.8390 3.0027 3.0027 3.6820 3.6820 3.8631 3.8631 4.4828 4.4828 5.0084 5.0084 5.2426 5.2426 5.4753 5.4753 5.6677 5.6677 8.0262 8.0262 8.3834 8.3834 8.7126 8.7126 8.9500 8.9500 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 0.1180 ( 2266 PWs) bands (ev): -7.5689 -7.5689 -7.4235 -7.4235 -6.5236 -6.5236 -6.4043 -6.4043 -2.5272 -2.5272 -2.2330 -2.2330 -1.2617 -1.2617 -0.9790 -0.9790 1.8993 1.8993 2.6051 2.6051 2.6987 2.6987 2.8752 2.8752 3.5178 3.5178 3.7090 3.7090 4.0681 4.0681 4.2279 4.2279 4.4295 4.4295 4.8120 4.8120 5.2838 5.2838 5.4525 5.4525 7.2176 7.2176 7.5495 7.5495 8.1020 8.1020 8.3198 8.3198 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 =-0.3333-0.1744 0.1180 ( 2268 PWs) bands (ev): -7.4192 -7.4192 -7.2829 -7.2829 -6.5332 -6.5332 -6.4239 -6.4239 -2.4342 -2.4342 -2.0954 -2.0954 -1.2806 -1.2806 -1.1091 -1.1091 1.4426 1.4426 1.5875 1.5875 2.2792 2.2792 2.5889 2.5889 3.1209 3.1209 3.3817 3.3817 3.9132 3.9132 4.1981 4.1981 4.3580 4.3580 4.5469 4.5469 5.2725 5.2725 5.4433 5.4433 7.7750 7.7750 7.9356 7.9356 8.3858 8.3858 8.6227 8.6227 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 =-0.3333-0.3489 0.1180 ( 2265 PWs) bands (ev): -7.0560 -7.0560 -6.9520 -6.9520 -6.6544 -6.6544 -6.5657 -6.5657 -2.2101 -2.2101 -1.9411 -1.9411 -1.4494 -1.4494 -1.3134 -1.3134 0.9991 0.9991 1.2624 1.2624 1.5810 1.5810 1.9520 1.9520 2.4977 2.4977 2.9900 2.9900 3.1246 3.1246 3.6869 3.6869 4.0679 4.0679 4.5686 4.5686 4.8638 4.8638 5.1960 5.1960 8.3751 8.3751 8.9347 8.9347 9.5365 9.5365 9.6526 9.6526 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 6.5744 ev ! total energy = -130.57058962 Ry Harris-Foulkes estimate = -130.57058961 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 19.89574255 Ry hartree contribution = 8.89556364 Ry xc contribution = -52.01416589 Ry ewald contribution = -107.34772992 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GeSe.save init_run : 4.48s CPU 16.14s WALL ( 1 calls) electrons : 44.94s CPU 47.33s WALL ( 1 calls) Called by init_run: wfcinit : 1.63s CPU 3.85s WALL ( 1 calls) potinit : 0.26s CPU 1.78s WALL ( 1 calls) Called by electrons: c_bands : 39.22s CPU 39.63s WALL ( 10 calls) sum_band : 4.84s CPU 5.04s WALL ( 10 calls) v_of_rho : 0.10s CPU 1.02s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.64s WALL ( 10 calls) newd : 0.40s CPU 0.63s WALL ( 10 calls) mix_rho : 0.18s CPU 1.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.08s WALL ( 630 calls) cegterg : 38.22s CPU 38.51s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.43s WALL ( 300 calls) addusdens : 0.12s CPU 0.14s WALL ( 10 calls) Called by *egterg: h_psi : 19.47s CPU 20.88s WALL ( 1132 calls) s_psi : 1.39s CPU 1.50s WALL ( 1132 calls) g_psi : 0.03s CPU 0.05s WALL ( 802 calls) cdiaghg : 10.76s CPU 10.66s WALL ( 1072 calls) cegterg:over : 3.42s CPU 3.17s WALL ( 802 calls) cegterg:upda : 0.24s CPU 0.50s WALL ( 802 calls) cegterg:last : 0.15s CPU 0.26s WALL ( 300 calls) Called by h_psi: h_psi:vloc : 15.23s CPU 15.58s WALL ( 1132 calls) h_psi:vnl : 4.22s CPU 5.23s WALL ( 1132 calls) add_vuspsi : 0.79s CPU 1.17s WALL ( 1132 calls) General routines calbec : 4.66s CPU 5.13s WALL ( 1432 calls) fft : 0.51s CPU 1.74s WALL ( 304 calls) ffts : 0.05s CPU 0.04s WALL ( 80 calls) fftw : 17.42s CPU 17.75s WALL ( 176976 calls) interpolate : 0.10s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 12.09s CPU 12.29s WALL ( 177360 calls) PWSCF : 0m54.87s CPU 1m29.16s WALL This run was terminated on: 15:51:12 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=