Program PWSCF v.5.1.1 starts on 16Jul2015 at 13:32:26 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 30 30 8 1323 1323 201 Max 31 31 9 1332 1332 211 Sum 1485 1485 431 63769 63769 9959 bravais-lattice index = 14 lattice parameter (alat) = 12.9635 a.u. unit-cell volume = 1539.9958 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 182.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.963520 celldm(2)= 0.612245 celldm(3)= 1.172474 celldm(4)= 0.174022 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 0.612245 0.000000 ) a(3) = ( 0.000000 0.204037 1.154584 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.633333 -0.288641 ) b(3) = ( 0.000000 0.000000 0.866113 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.2887043), wk = 0.0370370 k( 3) = ( 0.0000000 0.2722222 -0.0481068), wk = 0.0370370 k( 4) = ( 0.0000000 0.2722222 0.2405975), wk = 0.0370370 k( 5) = ( 0.0000000 0.2722222 -0.3368110), wk = 0.0370370 k( 6) = ( 0.0000000 0.5444444 -0.0962135), wk = 0.0370370 k( 7) = ( 0.0000000 0.5444444 0.1924908), wk = 0.0370370 k( 8) = ( 0.0000000 0.5444444 -0.3849178), wk = 0.0370370 k( 9) = ( 0.0000000 -0.8166667 0.1443203), wk = 0.0185185 k( 10) = ( 0.0000000 -0.8166667 0.4330245), wk = 0.0370370 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.2887043), wk = 0.0740741 k( 13) = ( 0.3333333 0.2722222 -0.0481068), wk = 0.0740741 k( 14) = ( 0.3333333 0.2722222 0.2405975), wk = 0.0740741 k( 15) = ( 0.3333333 0.2722222 -0.3368110), wk = 0.0740741 k( 16) = ( 0.3333333 0.5444444 -0.0962135), wk = 0.0740741 k( 17) = ( 0.3333333 0.5444444 0.1924908), wk = 0.0740741 k( 18) = ( 0.3333333 0.5444444 -0.3849178), wk = 0.0740741 k( 19) = ( 0.3333333 -0.8166667 0.1443203), wk = 0.0370370 k( 20) = ( 0.3333333 -0.8166667 0.4330245), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0740741 k( 16) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 Dense grid: 63769 G-vectors FFT dimensions: ( 60, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 346, 68) NL pseudopotentials 0.54 Mb ( 173, 204) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1332) G-vector shells 0.01 Mb ( 1267) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.44 Mb ( 346, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.42 Mb ( 204, 2, 68) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 55.99834, renormalised to 56.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 41.6 secs per-process dynamical memory: 45.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.43E-04, avg # of iterations = 2.8 total cpu time spent up to now is 63.2 secs total energy = -378.65397512 Ry Harris-Foulkes estimate = -378.78718858 Ry estimated scf accuracy < 0.34084684 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 2.1 total cpu time spent up to now is 73.2 secs total energy = -378.70660753 Ry Harris-Foulkes estimate = -378.73240186 Ry estimated scf accuracy < 0.08400324 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 2.1 total cpu time spent up to now is 82.6 secs total energy = -378.71778963 Ry Harris-Foulkes estimate = -378.72083031 Ry estimated scf accuracy < 0.01533781 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-05, avg # of iterations = 4.5 total cpu time spent up to now is 93.6 secs total energy = -378.71916533 Ry Harris-Foulkes estimate = -378.71938769 Ry estimated scf accuracy < 0.00275798 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-06, avg # of iterations = 4.0 total cpu time spent up to now is 104.8 secs total energy = -378.71930227 Ry Harris-Foulkes estimate = -378.71949162 Ry estimated scf accuracy < 0.00092269 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 2.5 total cpu time spent up to now is 117.8 secs total energy = -378.71945740 Ry Harris-Foulkes estimate = -378.71958454 Ry estimated scf accuracy < 0.00073444 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 126.2 secs total energy = -378.71948553 Ry Harris-Foulkes estimate = -378.71950262 Ry estimated scf accuracy < 0.00005514 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.85E-08, avg # of iterations = 2.9 total cpu time spent up to now is 139.5 secs total energy = -378.71949495 Ry Harris-Foulkes estimate = -378.71950576 Ry estimated scf accuracy < 0.00004434 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.92E-08, avg # of iterations = 1.1 total cpu time spent up to now is 148.1 secs total energy = -378.71950100 Ry Harris-Foulkes estimate = -378.71950139 Ry estimated scf accuracy < 0.00000213 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 3.0 total cpu time spent up to now is 161.1 secs total energy = -378.71950147 Ry Harris-Foulkes estimate = -378.71950146 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 3.2 total cpu time spent up to now is 173.2 secs total energy = -378.71950145 Ry Harris-Foulkes estimate = -378.71950150 Ry estimated scf accuracy < 0.00000026 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 185.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8087 PWs) bands (ev): -9.2644 -9.2644 -9.0981 -9.0981 -2.8119 -2.8119 -2.7040 -2.7040 -2.4927 -2.4927 -2.1170 -2.1170 -2.0961 -2.0961 -1.9454 -1.9454 -1.8539 -1.8539 -1.8438 -1.8438 -1.7472 -1.7472 -1.5106 -1.5106 -1.3092 -1.3092 -1.2531 -1.2531 -1.2476 -1.2476 -1.1321 -1.1321 -1.0912 -1.0912 -1.0491 -1.0491 -0.9559 -0.9559 -0.8377 -0.8377 -0.7131 -0.7131 -0.5848 -0.5848 -0.5168 -0.5168 0.2615 0.2615 0.4119 0.4119 0.5066 0.5066 1.0555 1.0555 1.6988 1.6988 1.7329 1.7329 2.0514 2.0514 5.2164 5.2164 5.5126 5.5126 6.1547 6.1547 7.6093 7.6095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9963 0.9963 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 0.2887 ( 8114 PWs) bands (ev): -9.2555 -9.2555 -9.1070 -9.1070 -2.8111 -2.8111 -2.7034 -2.7034 -2.4879 -2.4879 -2.1160 -2.1160 -2.0895 -2.0895 -1.9330 -1.9330 -1.8543 -1.8543 -1.8503 -1.8503 -1.7491 -1.7491 -1.5024 -1.5024 -1.3306 -1.3306 -1.2546 -1.2546 -1.2473 -1.2473 -1.1356 -1.1356 -1.0917 -1.0917 -1.0553 -1.0553 -0.9573 -0.9573 -0.8376 -0.8376 -0.7131 -0.7131 -0.6447 -0.6447 -0.5118 -0.5118 0.1268 0.1268 0.1739 0.1739 0.5949 0.5949 1.2850 1.2850 1.7330 1.7330 1.9727 1.9727 2.5025 2.5025 4.9035 4.9035 5.1393 5.1393 5.2119 5.2119 7.2211 7.2211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2722-0.0481 ( 8125 PWs) bands (ev): -9.2362 -9.2362 -9.0762 -9.0762 -2.8086 -2.8086 -2.7043 -2.7043 -2.4886 -2.4886 -2.1210 -2.1210 -2.0966 -2.0966 -1.9392 -1.9392 -1.8618 -1.8618 -1.8427 -1.8427 -1.7434 -1.7434 -1.5181 -1.5181 -1.3202 -1.3202 -1.2644 -1.2644 -1.2236 -1.2236 -1.1507 -1.1507 -1.0694 -1.0694 -1.0230 -1.0230 -0.9523 -0.9523 -0.8288 -0.8288 -0.6910 -0.6910 -0.5226 -0.5226 -0.4834 -0.4834 0.2718 0.2718 0.4250 0.4250 0.6281 0.6281 1.2667 1.2667 1.4293 1.4293 1.6638 1.6638 2.1282 2.1282 5.3028 5.3028 5.4775 5.4775 6.1053 6.1053 6.9404 6.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2722 0.2406 ( 8124 PWs) bands (ev): -9.2336 -9.2336 -9.0788 -9.0788 -2.8092 -2.8092 -2.7047 -2.7047 -2.4878 -2.4878 -2.1217 -2.1217 -2.0946 -2.0946 -1.9322 -1.9322 -1.8593 -1.8593 -1.8442 -1.8442 -1.7447 -1.7447 -1.5132 -1.5132 -1.3189 -1.3189 -1.2547 -1.2547 -1.2279 -1.2279 -1.1539 -1.1539 -1.0682 -1.0682 -1.0304 -1.0304 -0.9516 -0.9516 -0.8281 -0.8281 -0.6874 -0.6874 -0.5532 -0.5532 -0.5043 -0.5043 0.2708 0.2708 0.3299 0.3299 0.6299 0.6299 1.2392 1.2392 1.5150 1.5150 1.7496 1.7496 2.3235 2.3235 5.2890 5.2890 5.3154 5.3154 5.6875 5.6875 6.8743 6.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9874 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2722-0.3368 ( 8108 PWs) bands (ev): -9.2268 -9.2268 -9.0856 -9.0856 -2.8084 -2.8084 -2.7039 -2.7039 -2.4830 -2.4830 -2.1204 -2.1204 -2.0894 -2.0894 -1.9205 -1.9205 -1.8621 -1.8621 -1.8543 -1.8543 -1.7446 -1.7446 -1.5048 -1.5048 -1.3420 -1.3420 -1.2602 -1.2602 -1.2297 -1.2297 -1.1533 -1.1533 -1.0702 -1.0702 -1.0305 -1.0305 -0.9540 -0.9540 -0.8288 -0.8288 -0.6904 -0.6904 -0.5759 -0.5759 -0.4940 -0.4940 0.1790 0.1790 0.2047 0.2047 0.6986 0.6986 1.3810 1.3810 1.5412 1.5412 1.7480 1.7480 2.7935 2.7935 4.8947 4.8947 5.1368 5.1368 5.2933 5.2933 6.8518 6.8518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5444-0.0962 ( 8106 PWs) bands (ev): -9.1781 -9.1781 -9.0320 -9.0320 -2.8039 -2.8039 -2.7056 -2.7056 -2.4820 -2.4820 -2.1431 -2.1431 -2.0977 -2.0977 -1.9290 -1.9290 -1.8814 -1.8814 -1.8518 -1.8518 -1.7416 -1.7416 -1.5386 -1.5386 -1.3387 -1.3387 -1.2489 -1.2489 -1.2240 -1.2240 -1.1587 -1.1587 -1.0455 -1.0455 -0.9855 -0.9855 -0.9483 -0.9483 -0.8025 -0.8025 -0.6882 -0.6882 -0.4745 -0.4745 -0.1456 -0.1456 0.3196 0.3196 0.4241 0.4241 0.8613 0.8613 0.9593 0.9593 1.3556 1.3556 1.8147 1.8147 2.6797 2.6797 5.1155 5.1155 5.4508 5.4508 5.5796 5.5796 5.8243 5.8243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3957 0.3957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5444 0.1925 ( 8082 PWs) bands (ev): -9.1823 -9.1823 -9.0277 -9.0277 -2.8062 -2.8062 -2.7067 -2.7067 -2.4836 -2.4836 -2.1433 -2.1433 -2.1008 -2.1008 -1.9255 -1.9255 -1.8789 -1.8789 -1.8462 -1.8462 -1.7419 -1.7419 -1.5415 -1.5415 -1.3214 -1.3214 -1.2431 -1.2431 -1.2225 -1.2225 -1.1593 -1.1593 -1.0395 -1.0395 -0.9873 -0.9873 -0.9433 -0.9433 -0.8003 -0.8003 -0.6763 -0.6763 -0.4836 -0.4836 -0.1696 -0.1696 0.3694 0.3694 0.5096 0.5096 0.8047 0.8047 0.8513 0.8513 1.3975 1.3975 1.7869 1.7869 2.4081 2.4081 5.2159 5.2159 5.5657 5.5657 5.8043 5.8043 6.2210 6.2210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8348 0.8348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5444-0.3849 ( 8107 PWs) bands (ev): -9.1754 -9.1754 -9.0347 -9.0347 -2.8043 -2.8043 -2.7059 -2.7059 -2.4809 -2.4809 -2.1426 -2.1426 -2.0961 -2.0961 -1.9224 -1.9224 -1.8772 -1.8772 -1.8542 -1.8542 -1.7422 -1.7422 -1.5308 -1.5308 -1.3369 -1.3369 -1.2449 -1.2449 -1.2263 -1.2263 -1.1606 -1.1606 -1.0427 -1.0427 -0.9886 -0.9886 -0.9492 -0.9492 -0.8022 -0.8022 -0.6869 -0.6869 -0.4782 -0.4782 -0.1939 -0.1939 0.3136 0.3136 0.3840 0.3840 0.8547 0.8547 0.8738 0.8738 1.4056 1.4056 1.8905 1.8905 2.9414 2.9414 5.0920 5.0920 5.4103 5.4103 5.5308 5.5308 5.5691 5.5691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8167 0.1443 ( 8092 PWs) bands (ev): -9.1482 -9.1482 -9.0096 -9.0096 -2.8023 -2.8023 -2.7064 -2.7064 -2.4795 -2.4795 -2.1596 -2.1596 -2.1005 -2.1005 -1.9219 -1.9219 -1.8895 -1.8895 -1.8647 -1.8647 -1.7434 -1.7434 -1.5509 -1.5509 -1.3499 -1.3499 -1.2497 -1.2497 -1.2259 -1.2259 -1.1456 -1.1456 -1.0427 -1.0427 -0.9714 -0.9714 -0.9436 -0.9436 -0.7825 -0.7825 -0.6913 -0.6913 -0.4523 -0.4523 0.1843 0.1843 0.3334 0.3334 0.3593 0.3593 0.7213 0.7213 0.9842 0.9842 1.2589 1.2589 2.1913 2.1913 3.2456 3.2456 4.2286 4.2286 5.0095 5.0095 5.5987 5.5987 5.9523 5.9526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8167 0.4330 ( 8064 PWs) bands (ev): -9.1527 -9.1527 -9.0050 -9.0050 -2.8038 -2.8038 -2.7074 -2.7074 -2.4817 -2.4817 -2.1586 -2.1586 -2.1037 -2.1037 -1.9275 -1.9275 -1.8893 -1.8893 -1.8487 -1.8487 -1.7421 -1.7421 -1.5580 -1.5580 -1.3293 -1.3293 -1.2443 -1.2443 -1.2215 -1.2215 -1.1460 -1.1460 -1.0334 -1.0334 -0.9708 -0.9708 -0.9428 -0.9428 -0.7811 -0.7811 -0.6796 -0.6796 -0.4604 -0.4604 0.1669 0.1669 0.3803 0.3803 0.4073 0.4073 0.6338 0.6338 0.9455 0.9455 1.3032 1.3032 2.0866 2.0866 2.8141 2.8141 4.4163 4.4163 5.2681 5.2681 5.9686 5.9686 6.3221 6.3221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 8130 PWs) bands (ev): -9.2171 -9.2171 -9.1335 -9.1335 -2.7167 -2.7167 -2.6814 -2.6814 -2.4258 -2.4258 -2.2871 -2.2871 -2.0592 -2.0592 -1.9852 -1.9852 -1.9399 -1.9399 -1.8569 -1.8569 -1.6618 -1.6618 -1.5209 -1.5209 -1.4194 -1.4194 -1.3414 -1.3414 -1.1793 -1.1793 -1.1244 -1.1244 -1.1101 -1.1101 -0.9901 -0.9901 -0.9251 -0.9251 -0.8344 -0.8344 -0.7818 -0.7818 -0.7470 -0.7470 -0.6606 -0.6606 -0.4744 -0.4744 0.4898 0.4898 0.6284 0.6284 1.8158 1.8158 1.9215 1.9215 2.5220 2.5220 2.5962 2.5962 4.5821 4.5821 5.1148 5.1148 5.9212 5.9212 6.0693 6.0693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3770 0.3770 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2887 ( 8126 PWs) bands (ev): -9.2122 -9.2122 -9.1376 -9.1376 -2.7168 -2.7168 -2.6847 -2.6847 -2.4303 -2.4303 -2.2831 -2.2831 -2.0597 -2.0597 -1.9958 -1.9958 -1.9394 -1.9394 -1.8701 -1.8701 -1.6599 -1.6599 -1.5318 -1.5318 -1.4310 -1.4310 -1.3442 -1.3442 -1.1813 -1.1813 -1.1414 -1.1414 -1.0946 -1.0946 -0.9983 -0.9983 -0.9344 -0.9344 -0.8457 -0.8457 -0.8102 -0.8102 -0.7478 -0.7478 -0.6875 -0.6875 -0.4794 -0.4794 0.6180 0.6180 0.7722 0.7722 1.8111 1.8111 1.9345 1.9345 2.5872 2.5872 2.9552 2.9552 4.0058 4.0058 4.3938 4.3938 6.1109 6.1109 6.4586 6.4586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4599 0.4599 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2722-0.0481 ( 8111 PWs) bands (ev): -9.1904 -9.1904 -9.1101 -9.1101 -2.7163 -2.7163 -2.6828 -2.6828 -2.4237 -2.4237 -2.2826 -2.2826 -2.0644 -2.0644 -1.9935 -1.9935 -1.9413 -1.9413 -1.8596 -1.8596 -1.6595 -1.6595 -1.5228 -1.5228 -1.4318 -1.4318 -1.3569 -1.3569 -1.1835 -1.1835 -1.1246 -1.1246 -1.0912 -1.0912 -0.9945 -0.9945 -0.8971 -0.8971 -0.8261 -0.8261 -0.7652 -0.7652 -0.7102 -0.7102 -0.5821 -0.5821 -0.3057 -0.3057 0.5548 0.5548 0.7042 0.7042 1.5433 1.5433 1.6652 1.6652 2.6451 2.6451 2.7538 2.7538 4.6441 4.6441 5.1257 5.1257 6.0333 6.0333 6.3277 6.3277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2722 0.2406 ( 8129 PWs) bands (ev): -9.1890 -9.1890 -9.1112 -9.1112 -2.7165 -2.7165 -2.6833 -2.6833 -2.4240 -2.4240 -2.2826 -2.2826 -2.0655 -2.0655 -1.9906 -1.9906 -1.9417 -1.9417 -1.8584 -1.8584 -1.6617 -1.6617 -1.5232 -1.5232 -1.4329 -1.4329 -1.3566 -1.3566 -1.1852 -1.1852 -1.1300 -1.1300 -1.0910 -1.0910 -0.9942 -0.9942 -0.9035 -0.9035 -0.8303 -0.8303 -0.7816 -0.7816 -0.7182 -0.7182 -0.5890 -0.5890 -0.3211 -0.3211 0.6096 0.6096 0.7404 0.7404 1.5144 1.5144 1.6927 1.6927 2.6758 2.6758 2.9097 2.9097 4.4017 4.4017 4.7971 4.7971 6.1864 6.1864 6.6307 6.6308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2722-0.3368 ( 8123 PWs) bands (ev): -9.1853 -9.1853 -9.1144 -9.1144 -2.7163 -2.7163 -2.6862 -2.6862 -2.4282 -2.4282 -2.2785 -2.2785 -2.0640 -2.0640 -2.0007 -2.0007 -1.9417 -1.9417 -1.8751 -1.8751 -1.6543 -1.6543 -1.5287 -1.5287 -1.4455 -1.4455 -1.3585 -1.3585 -1.1817 -1.1817 -1.1375 -1.1375 -1.0800 -1.0800 -1.0008 -1.0008 -0.9014 -0.9014 -0.8383 -0.8383 -0.7687 -0.7687 -0.7205 -0.7205 -0.6315 -0.6315 -0.3292 -0.3292 0.7093 0.7093 0.8169 0.8169 1.5276 1.5276 1.6608 1.6608 2.7774 2.7774 3.1573 3.1573 4.0142 4.0142 4.4580 4.4580 6.2181 6.2181 6.6102 6.6102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5444-0.0962 ( 8101 PWs) bands (ev): -9.1357 -9.1357 -9.0623 -9.0623 -2.7160 -2.7160 -2.6861 -2.6861 -2.4206 -2.4206 -2.2746 -2.2746 -2.0815 -2.0815 -2.0038 -2.0038 -1.9573 -1.9573 -1.8757 -1.8757 -1.6679 -1.6679 -1.5320 -1.5320 -1.4641 -1.4641 -1.3827 -1.3827 -1.1928 -1.1928 -1.1195 -1.1195 -1.0688 -1.0688 -0.9939 -0.9939 -0.8622 -0.8622 -0.8000 -0.8000 -0.7492 -0.7492 -0.6740 -0.6740 -0.2219 -0.2219 0.0698 0.0698 0.6983 0.6983 0.8090 0.8090 1.1025 1.1025 1.3014 1.3014 2.9762 2.9762 3.1540 3.1540 4.6702 4.6702 5.0529 5.0529 5.3284 5.3284 5.4897 5.4897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5444 0.1925 ( 8117 PWs) bands (ev): -9.1380 -9.1380 -9.0603 -9.0603 -2.7168 -2.7168 -2.6842 -2.6842 -2.4166 -2.4166 -2.2785 -2.2785 -2.0828 -2.0828 -1.9917 -1.9917 -1.9547 -1.9547 -1.8597 -1.8597 -1.6740 -1.6740 -1.5295 -1.5295 -1.4483 -1.4483 -1.3813 -1.3813 -1.1980 -1.1980 -1.1254 -1.1254 -1.0751 -1.0751 -0.9881 -0.9881 -0.8616 -0.8616 -0.7948 -0.7948 -0.7420 -0.7420 -0.6745 -0.6745 -0.2048 -0.2048 0.0702 0.0702 0.6423 0.6423 0.7053 0.7053 1.0573 1.0573 1.3330 1.3330 2.9853 2.9853 3.0450 3.0450 4.8959 4.8959 5.3073 5.3073 5.4644 5.4644 5.5538 5.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5444-0.3849 ( 8104 PWs) bands (ev): -9.1342 -9.1342 -9.0635 -9.0635 -2.7161 -2.7161 -2.6865 -2.6865 -2.4208 -2.4208 -2.2747 -2.2747 -2.0814 -2.0814 -2.0018 -2.0018 -1.9580 -1.9580 -1.8734 -1.8734 -1.6670 -1.6670 -1.5291 -1.5291 -1.4647 -1.4647 -1.3830 -1.3830 -1.1939 -1.1939 -1.1247 -1.1247 -1.0673 -1.0673 -0.9932 -0.9932 -0.8624 -0.8624 -0.8018 -0.8018 -0.7483 -0.7483 -0.6785 -0.6785 -0.2459 -0.2459 0.0413 0.0413 0.7535 0.7535 0.8128 0.8128 1.0402 1.0402 1.3158 1.3158 3.0875 3.0875 3.3457 3.3457 4.3990 4.3990 4.8442 4.8442 5.4451 5.4451 5.5814 5.5814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8167 0.1443 ( 8114 PWs) bands (ev): -9.1076 -9.1076 -9.0380 -9.0380 -2.7161 -2.7161 -2.6880 -2.6880 -2.4197 -2.4197 -2.2709 -2.2709 -2.0932 -2.0932 -2.0041 -2.0041 -1.9722 -1.9722 -1.8882 -1.8882 -1.6785 -1.6785 -1.5417 -1.5417 -1.4791 -1.4791 -1.3952 -1.3952 -1.1972 -1.1972 -1.1128 -1.1128 -1.0632 -1.0632 -0.9931 -0.9931 -0.8485 -0.8485 -0.7796 -0.7796 -0.7483 -0.7483 -0.6504 -0.6504 0.0519 0.0519 0.2692 0.2692 0.7751 0.7751 0.7988 0.7988 0.9447 0.9447 1.1939 1.1939 3.3585 3.3585 3.6016 3.6016 4.0007 4.0007 4.4494 4.4494 4.9765 4.9765 5.3977 5.3977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8167 0.4330 ( 8094 PWs) bands (ev): -9.1101 -9.1101 -9.0359 -9.0359 -2.7167 -2.7167 -2.6858 -2.6858 -2.4156 -2.4156 -2.2753 -2.2753 -2.0935 -2.0935 -1.9962 -1.9962 -1.9703 -1.9703 -1.8689 -1.8689 -1.6831 -1.6831 -1.5392 -1.5392 -1.4594 -1.4594 -1.3943 -1.3943 -1.2024 -1.2024 -1.1213 -1.1213 -1.0684 -1.0684 -0.9875 -0.9875 -0.8488 -0.8488 -0.7750 -0.7750 -0.7387 -0.7387 -0.6451 -0.6451 0.0886 0.0886 0.3100 0.3100 0.6527 0.6527 0.7152 0.7152 0.8669 0.8669 1.1969 1.1969 3.2495 3.2495 3.4000 3.4000 4.2896 4.2896 4.6312 4.6312 5.3545 5.3545 5.7974 5.7974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.8089 ev ! total energy = -378.71950147 Ry Harris-Foulkes estimate = -378.71950147 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -227.28354599 Ry hartree contribution = 151.00400793 Ry xc contribution = -98.78556799 Ry ewald contribution = -203.65414681 Ry smearing contrib. (-TS) = -0.00024862 Ry convergence has been achieved in 12 iterations Writing output data file Ag2S.save init_run : 8.89s CPU 19.69s WALL ( 1 calls) electrons : 139.95s CPU 144.58s WALL ( 1 calls) Called by init_run: wfcinit : 3.73s CPU 4.85s WALL ( 1 calls) potinit : 0.47s CPU 1.65s WALL ( 1 calls) Called by electrons: c_bands : 116.20s CPU 118.69s WALL ( 13 calls) sum_band : 18.52s CPU 18.91s WALL ( 13 calls) v_of_rho : 0.35s CPU 1.13s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.34s CPU 0.76s WALL ( 13 calls) newd : 5.13s CPU 5.22s WALL ( 13 calls) mix_rho : 0.41s CPU 1.01s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.40s WALL ( 540 calls) cegterg : 108.80s CPU 111.11s WALL ( 260 calls) Called by sum_band: sum_band:bec : 2.06s CPU 2.12s WALL ( 260 calls) addusdens : 1.66s CPU 1.66s WALL ( 13 calls) Called by *egterg: h_psi : 65.87s CPU 67.29s WALL ( 965 calls) s_psi : 8.57s CPU 8.60s WALL ( 965 calls) g_psi : 0.13s CPU 0.12s WALL ( 685 calls) cdiaghg : 19.48s CPU 19.34s WALL ( 925 calls) cegterg:over : 7.18s CPU 7.03s WALL ( 685 calls) cegterg:upda : 1.74s CPU 1.97s WALL ( 685 calls) cegterg:last : 1.17s CPU 1.25s WALL ( 260 calls) Called by h_psi: h_psi:vloc : 50.11s CPU 50.63s WALL ( 965 calls) h_psi:vnl : 15.65s CPU 16.46s WALL ( 965 calls) add_vuspsi : 6.55s CPU 6.82s WALL ( 965 calls) General routines calbec : 12.71s CPU 13.14s WALL ( 1225 calls) fft : 0.63s CPU 1.79s WALL ( 249 calls) fftw : 58.01s CPU 58.28s WALL ( 195336 calls) Parallel routines fft_scatter : 35.52s CPU 35.27s WALL ( 195585 calls) PWSCF : 2m39.19s CPU 3m34.96s WALL This run was terminated on: 13:36: 0 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=