Program PWSCF v.5.1.1 starts on 16Jul2015 at 13:32:27 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) 2 Sym. Ops. (no inversion) found ( 1 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 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 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 40.7 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 = 7.08E-04, avg # of iterations = 1.4 total cpu time spent up to now is 61.1 secs total energy = -378.68787847 Ry Harris-Foulkes estimate = -378.83857406 Ry estimated scf accuracy < 0.38543346 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.88E-04, avg # of iterations = 2.0 total cpu time spent up to now is 71.2 secs total energy = -378.74418312 Ry Harris-Foulkes estimate = -378.75031830 Ry estimated scf accuracy < 0.02769741 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-05, avg # of iterations = 4.2 total cpu time spent up to now is 84.4 secs total energy = -378.74701957 Ry Harris-Foulkes estimate = -378.74806160 Ry estimated scf accuracy < 0.00784770 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 1.9 total cpu time spent up to now is 93.4 secs total energy = -378.74719401 Ry Harris-Foulkes estimate = -378.74734871 Ry estimated scf accuracy < 0.00201094 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 3.4 total cpu time spent up to now is 104.3 secs total energy = -378.74735785 Ry Harris-Foulkes estimate = -378.74736080 Ry estimated scf accuracy < 0.00015623 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.79E-07, avg # of iterations = 2.9 total cpu time spent up to now is 117.9 secs total energy = -378.74737381 Ry Harris-Foulkes estimate = -378.74738045 Ry estimated scf accuracy < 0.00002086 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-08, avg # of iterations = 2.1 total cpu time spent up to now is 127.8 secs total energy = -378.74737861 Ry Harris-Foulkes estimate = -378.74737795 Ry estimated scf accuracy < 0.00000511 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 140.3 secs total energy = -378.74737918 Ry Harris-Foulkes estimate = -378.74737905 Ry estimated scf accuracy < 0.00000088 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 2.9 total cpu time spent up to now is 153.1 secs total energy = -378.74737934 Ry Harris-Foulkes estimate = -378.74737931 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 2.8 total cpu time spent up to now is 165.5 secs total energy = -378.74737936 Ry Harris-Foulkes estimate = -378.74737937 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 175.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8087 PWs) bands (ev): -9.2029 -9.2029 -9.0311 -9.0311 -2.1761 -2.1761 -1.9783 -1.9783 -1.6479 -1.6479 -1.5982 -1.5982 -1.5240 -1.5240 -1.4779 -1.4779 -1.4572 -1.4572 -1.3914 -1.3914 -1.3313 -1.3313 -1.1630 -1.1630 -1.0048 -1.0048 -0.9716 -0.9716 -0.9265 -0.9265 -0.9154 -0.9154 -0.8562 -0.8562 -0.8384 -0.8384 -0.7709 -0.7709 -0.7491 -0.7491 -0.6633 -0.6633 -0.6184 -0.6184 -0.0223 -0.0223 0.4337 0.4337 0.5043 0.5043 0.7351 0.7351 1.4257 1.4257 1.8994 1.8994 2.1982 2.1982 2.3651 2.3651 4.7628 4.7628 5.5395 5.5395 6.3979 6.3979 7.2645 7.2646 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 0.0070 0.0070 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): -9.1816 -9.1813 -9.0538 -9.0535 -2.2014 -2.0817 -2.0033 -1.8797 -1.7161 -1.6441 -1.5821 -1.5795 -1.5516 -1.5328 -1.4889 -1.4859 -1.4822 -1.4533 -1.3755 -1.3644 -1.3385 -1.3360 -1.1758 -1.0545 -1.0191 -0.9950 -0.9874 -0.9772 -0.9416 -0.9262 -0.9149 -0.9108 -0.8746 -0.8634 -0.8447 -0.8240 -0.7612 -0.7593 -0.7295 -0.7150 -0.6451 -0.6434 -0.6024 -0.6000 -0.1879 -0.1571 0.0323 0.0605 0.2755 0.3024 0.8121 0.8448 1.9147 1.9171 2.1208 2.1216 2.2318 2.2376 2.9603 2.9658 4.5121 4.5247 5.0071 5.0399 5.3513 5.3819 6.6073 6.6311 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 0.6737 0.6615 0.0006 0.0004 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): -9.1712 -9.1710 -9.0122 -9.0119 -2.2089 -2.1032 -2.0099 -1.9046 -1.6979 -1.6173 -1.5954 -1.5930 -1.5451 -1.5114 -1.4881 -1.4768 -1.4671 -1.4402 -1.3811 -1.3727 -1.3448 -1.3439 -1.2075 -1.0825 -1.0199 -0.9981 -0.9900 -0.9628 -0.9367 -0.9294 -0.9111 -0.8998 -0.8866 -0.8640 -0.8463 -0.8351 -0.7678 -0.7604 -0.7415 -0.7170 -0.6434 -0.6344 -0.6201 -0.6132 0.0920 0.1065 0.3704 0.4249 0.4402 0.4715 0.8095 0.8875 1.4226 1.4408 1.8262 1.8300 2.0809 2.0911 2.6165 2.6279 4.9617 4.9768 5.3810 5.3921 6.2650 6.2893 7.2038 7.2939 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 0.9749 0.9485 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): -9.1672 -9.1669 -9.0163 -9.0160 -2.2067 -2.1007 -2.0082 -1.9106 -1.6961 -1.6147 -1.5990 -1.5971 -1.5385 -1.5158 -1.4723 -1.4667 -1.4603 -1.4326 -1.3890 -1.3766 -1.3479 -1.3427 -1.2046 -1.0859 -1.0100 -0.9955 -0.9886 -0.9602 -0.9362 -0.9280 -0.9095 -0.9058 -0.8711 -0.8609 -0.8394 -0.8214 -0.7704 -0.7577 -0.7434 -0.7281 -0.6380 -0.6336 -0.6206 -0.6095 -0.0027 0.0253 0.2639 0.2802 0.4738 0.5007 0.8085 0.8484 1.4369 1.4506 1.9579 1.9581 2.1438 2.1577 2.8506 2.8591 4.9057 4.9340 5.2021 5.2420 5.8366 5.8536 6.8840 6.9377 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 0.2762 0.1213 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): -9.1470 -9.1470 -9.0372 -9.0371 -2.1376 -2.1332 -1.9326 -1.9281 -1.6862 -1.6835 -1.5650 -1.5625 -1.5492 -1.5463 -1.4894 -1.4863 -1.4652 -1.4531 -1.3611 -1.3571 -1.3537 -1.3371 -1.1078 -1.1066 -1.0167 -1.0067 -0.9820 -0.9614 -0.9489 -0.9321 -0.9144 -0.9035 -0.8868 -0.8704 -0.8414 -0.8130 -0.7572 -0.7542 -0.7203 -0.7066 -0.6276 -0.6137 -0.5941 -0.5792 -0.1701 -0.1681 0.1080 0.1170 0.3058 0.3279 0.9313 0.9425 1.6258 1.6314 1.8560 1.8585 2.6202 2.6269 3.3105 3.3190 4.4157 4.4245 4.9538 4.9606 5.4820 5.4860 6.5533 6.5822 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 0.5444-0.0962 ( 8106 PWs) bands (ev): -9.1041 -9.1038 -8.9752 -8.9749 -2.1862 -2.0668 -1.9903 -1.8634 -1.7171 -1.6532 -1.5799 -1.5776 -1.5613 -1.5390 -1.4924 -1.4888 -1.4693 -1.4375 -1.4002 -1.3936 -1.3666 -1.3528 -1.1810 -1.0650 -1.0284 -0.9967 -0.9758 -0.9650 -0.9557 -0.9312 -0.9140 -0.9065 -0.8758 -0.8592 -0.8448 -0.8153 -0.7495 -0.7419 -0.7250 -0.6992 -0.6098 -0.5866 -0.5692 -0.5523 0.2050 0.2059 0.3939 0.4176 0.5227 0.5540 1.0713 1.1140 1.2105 1.2149 1.4362 1.4394 2.6481 2.6623 3.3253 3.3414 5.0728 5.0839 5.5208 5.5536 5.6898 5.6955 5.9665 6.0141 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 0.5444 0.1925 ( 8082 PWs) bands (ev): -9.1185 -9.1184 -8.9596 -8.9595 -2.1588 -2.1572 -1.9699 -1.9649 -1.6464 -1.6434 -1.5988 -1.5984 -1.5308 -1.5219 -1.4808 -1.4658 -1.4346 -1.4278 -1.4165 -1.3947 -1.3640 -1.3531 -1.1613 -1.1552 -1.0154 -1.0077 -0.9786 -0.9743 -0.9176 -0.9084 -0.9080 -0.8922 -0.8565 -0.8403 -0.8261 -0.8178 -0.7659 -0.7486 -0.7391 -0.7217 -0.6387 -0.6372 -0.5712 -0.5606 0.2935 0.3038 0.6113 0.6257 0.6898 0.7040 0.8876 0.9005 0.9442 0.9712 1.6205 1.6242 2.3091 2.3252 3.0929 3.1048 5.2036 5.2156 5.5947 5.6177 6.0131 6.0237 6.0717 6.1180 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 0.5444-0.3849 ( 8107 PWs) bands (ev): -9.0993 -9.0991 -8.9800 -8.9797 -2.1826 -2.0681 -1.9876 -1.8710 -1.7148 -1.6482 -1.5886 -1.5870 -1.5562 -1.5342 -1.4901 -1.4867 -1.4638 -1.4297 -1.4001 -1.3926 -1.3677 -1.3519 -1.1716 -1.0558 -1.0287 -0.9955 -0.9706 -0.9634 -0.9522 -0.9315 -0.9109 -0.8928 -0.8695 -0.8546 -0.8457 -0.8000 -0.7540 -0.7395 -0.7259 -0.6924 -0.6122 -0.5946 -0.5565 -0.5445 0.0763 0.0845 0.3793 0.4022 0.5456 0.5506 0.9987 1.0137 1.1041 1.1206 1.6053 1.6109 2.9198 2.9317 3.4900 3.5032 4.8298 4.8490 5.2740 5.2964 5.6435 5.6601 5.9680 5.9919 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 0.1443 ( 8092 PWs) bands (ev): -9.0679 -9.0679 -8.9577 -8.9577 -2.1229 -2.1229 -1.9196 -1.9196 -1.6892 -1.6892 -1.5702 -1.5702 -1.5544 -1.5544 -1.5014 -1.5014 -1.4623 -1.4623 -1.4262 -1.4262 -1.3639 -1.3639 -1.1186 -1.1186 -1.0202 -1.0202 -0.9650 -0.9650 -0.9474 -0.9474 -0.9094 -0.9094 -0.8544 -0.8544 -0.8239 -0.8239 -0.7337 -0.7337 -0.7079 -0.7079 -0.5743 -0.5743 -0.5205 -0.5205 0.1651 0.1651 0.4530 0.4530 0.7625 0.7625 0.9418 0.9418 1.2373 1.2373 1.3646 1.3646 3.3184 3.3184 3.9010 3.9010 4.8047 4.8047 4.9537 4.9537 5.2662 5.2662 5.5118 5.5118 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): -9.0849 -9.0847 -8.9400 -8.9398 -2.1934 -2.0885 -2.0002 -1.9013 -1.6934 -1.6278 -1.6018 -1.5961 -1.5523 -1.5141 -1.5023 -1.4941 -1.4521 -1.4379 -1.4254 -1.4127 -1.3708 -1.3633 -1.2029 -1.0788 -1.0155 -1.0012 -0.9949 -0.9681 -0.9251 -0.9149 -0.9057 -0.8853 -0.8542 -0.8402 -0.8179 -0.8146 -0.7460 -0.7338 -0.7194 -0.7064 -0.6317 -0.6137 -0.5270 -0.5228 0.3738 0.3897 0.5957 0.6181 0.6629 0.6752 0.7844 0.8182 1.1188 1.1530 1.5257 1.5330 2.7610 2.7659 3.4333 3.4372 5.1048 5.1245 5.2781 5.2989 5.6285 5.6613 5.9531 5.9701 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): -9.1585 -9.1585 -9.0725 -9.0725 -2.0363 -2.0343 -1.8791 -1.8766 -1.7207 -1.7188 -1.5718 -1.5700 -1.5074 -1.5000 -1.4952 -1.4903 -1.4567 -1.4486 -1.3969 -1.3831 -1.3190 -1.3147 -1.2591 -1.2447 -0.9972 -0.9811 -0.9609 -0.9599 -0.9291 -0.9235 -0.9086 -0.9064 -0.8905 -0.8536 -0.8362 -0.8233 -0.8167 -0.8087 -0.7750 -0.7531 -0.7239 -0.7228 -0.6692 -0.6625 -0.1810 -0.1718 0.0075 0.0081 0.3508 0.3603 0.5114 0.5155 1.9837 1.9850 2.1152 2.1196 2.4498 2.4529 3.1700 3.1705 4.6526 4.6560 5.1439 5.1468 5.5960 5.5961 6.6413 6.6444 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 0.7583 0.6928 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): -9.1472 -9.1470 -9.0832 -9.0830 -2.1092 -2.0582 -1.9631 -1.9066 -1.6632 -1.6354 -1.5570 -1.5495 -1.5097 -1.5021 -1.4981 -1.4874 -1.4670 -1.4536 -1.3803 -1.3738 -1.3193 -1.3136 -1.2307 -1.1870 -1.0046 -0.9944 -0.9764 -0.9646 -0.9532 -0.9304 -0.9187 -0.9085 -0.9011 -0.8797 -0.8537 -0.8309 -0.8013 -0.7948 -0.7694 -0.7599 -0.7323 -0.7172 -0.6697 -0.6614 -0.3543 -0.3398 -0.1617 -0.1470 0.5797 0.6020 0.8328 0.8544 1.9960 1.9978 2.1170 2.1185 2.5449 2.5612 3.3823 3.3867 3.8977 3.9143 4.4398 4.4560 6.4395 6.4577 7.3368 7.3535 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 0.9999 0.9999 0.7322 0.7103 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): -9.1297 -9.1296 -9.0501 -9.0500 -2.0745 -2.0263 -1.9086 -1.8548 -1.7156 -1.6831 -1.5690 -1.5598 -1.5076 -1.5030 -1.4930 -1.4869 -1.4548 -1.4358 -1.3850 -1.3765 -1.3242 -1.3145 -1.2565 -1.2109 -1.0042 -0.9802 -0.9705 -0.9636 -0.9471 -0.9329 -0.9137 -0.8940 -0.8888 -0.8739 -0.8460 -0.8275 -0.8125 -0.7953 -0.7762 -0.7592 -0.7326 -0.7206 -0.6675 -0.6619 -0.0772 -0.0642 0.1469 0.1554 0.3790 0.3948 0.6669 0.6910 1.6761 1.6781 1.8319 1.8364 2.6445 2.6582 3.3218 3.3349 4.7007 4.7158 4.9732 4.9893 6.0232 6.0346 6.8661 6.9027 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): -9.1276 -9.1274 -9.0520 -9.0518 -2.0768 -2.0275 -1.9084 -1.8577 -1.7136 -1.6874 -1.5669 -1.5602 -1.5093 -1.5027 -1.4909 -1.4845 -1.4566 -1.4429 -1.3873 -1.3779 -1.3246 -1.3149 -1.2570 -1.2120 -1.0003 -0.9864 -0.9696 -0.9550 -0.9457 -0.9289 -0.9152 -0.9069 -0.8823 -0.8545 -0.8375 -0.8247 -0.8109 -0.7924 -0.7764 -0.7597 -0.7303 -0.7213 -0.6696 -0.6585 -0.1816 -0.1697 0.0166 0.0392 0.5311 0.5552 0.7814 0.8016 1.6296 1.6308 1.8736 1.8744 2.7022 2.7187 3.4663 3.4801 4.3878 4.4130 4.6553 4.6741 6.4282 6.4473 7.2827 7.3415 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 0.2722-0.3368 ( 8123 PWs) bands (ev): -9.1170 -9.1169 -9.0620 -9.0619 -2.0845 -2.0829 -1.9621 -1.9603 -1.6244 -1.6207 -1.5440 -1.5413 -1.5129 -1.5056 -1.4897 -1.4759 -1.4583 -1.4484 -1.3764 -1.3640 -1.3220 -1.3067 -1.1994 -1.1882 -1.0153 -0.9968 -0.9896 -0.9796 -0.9646 -0.9523 -0.9192 -0.9129 -0.9069 -0.8950 -0.8468 -0.8224 -0.8060 -0.7908 -0.7643 -0.7520 -0.7246 -0.7216 -0.6701 -0.6626 -0.2280 -0.2148 -0.0691 -0.0591 0.7410 0.7509 0.8927 0.8992 1.6873 1.6898 1.7952 1.7979 2.9552 2.9683 3.4057 3.4141 3.9967 4.0134 4.4012 4.4221 6.5968 6.6075 7.2842 7.3279 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): -9.0698 -9.0696 -9.0052 -9.0050 -2.0891 -2.0384 -1.9539 -1.8960 -1.6581 -1.6345 -1.5574 -1.5547 -1.5083 -1.5048 -1.4980 -1.4881 -1.4493 -1.4349 -1.3826 -1.3703 -1.3448 -1.3349 -1.2392 -1.1932 -1.0169 -1.0057 -0.9935 -0.9766 -0.9640 -0.9381 -0.9283 -0.9152 -0.9108 -0.8913 -0.8427 -0.8323 -0.8019 -0.7825 -0.7479 -0.7319 -0.7021 -0.6958 -0.6556 -0.6485 0.1811 0.1959 0.3652 0.3709 0.6446 0.6695 0.8967 0.9279 1.2901 1.2945 1.4097 1.4162 3.0575 3.0805 3.7409 3.7668 4.6178 4.6262 4.9750 5.0009 5.6417 5.6710 5.9750 6.0153 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): -9.0773 -9.0773 -8.9978 -8.9977 -2.0228 -2.0209 -1.8719 -1.8678 -1.7206 -1.7160 -1.5770 -1.5713 -1.5078 -1.5019 -1.4869 -1.4801 -1.4494 -1.4387 -1.3974 -1.3906 -1.3497 -1.3451 -1.2607 -1.2523 -1.0006 -0.9901 -0.9790 -0.9729 -0.9355 -0.9192 -0.9020 -0.8902 -0.8644 -0.8614 -0.8263 -0.8085 -0.8006 -0.7964 -0.7636 -0.7437 -0.7220 -0.7165 -0.6506 -0.6443 0.2337 0.2417 0.3815 0.4100 0.5923 0.6107 0.7181 0.7283 1.1829 1.1854 1.5115 1.5148 3.0461 3.0631 3.7073 3.7300 4.9564 4.9655 5.2332 5.2419 5.8006 5.8502 5.9186 5.9404 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 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): -9.0672 -9.0671 -9.0075 -9.0073 -2.0894 -2.0396 -1.9539 -1.8971 -1.6582 -1.6412 -1.5569 -1.5544 -1.5093 -1.5042 -1.4992 -1.4909 -1.4533 -1.4322 -1.3857 -1.3750 -1.3460 -1.3401 -1.2365 -1.1910 -1.0106 -0.9987 -0.9853 -0.9771 -0.9542 -0.9420 -0.9243 -0.9210 -0.9045 -0.8855 -0.8417 -0.8226 -0.7954 -0.7782 -0.7503 -0.7378 -0.7054 -0.6982 -0.6564 -0.6494 0.1429 0.1540 0.2433 0.2543 0.8006 0.8294 0.9321 0.9606 1.1525 1.1592 1.4783 1.4821 3.3735 3.3870 3.7982 3.8195 4.3263 4.3470 4.6048 4.6212 5.9589 5.9971 6.0501 6.0892 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): -9.0382 -9.0381 -8.9829 -8.9829 -2.0670 -2.0657 -1.9549 -1.9507 -1.6230 -1.6171 -1.5464 -1.5460 -1.5228 -1.5189 -1.4927 -1.4920 -1.4529 -1.4496 -1.3869 -1.3830 -1.3514 -1.3499 -1.2134 -1.2088 -1.0207 -1.0145 -1.0013 -1.0008 -0.9712 -0.9612 -0.9261 -0.9240 -0.9120 -0.9092 -0.8408 -0.8392 -0.7851 -0.7825 -0.7221 -0.7173 -0.6777 -0.6767 -0.6363 -0.6344 0.3705 0.3799 0.4165 0.4216 0.8770 0.8871 0.9675 0.9686 1.1274 1.1381 1.3169 1.3246 3.6438 3.6439 3.9084 3.9090 4.5922 4.5939 4.7367 4.7485 5.0745 5.0846 5.1597 5.1679 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): -9.0470 -9.0469 -8.9745 -8.9744 -2.0616 -2.0145 -1.9011 -1.8494 -1.7143 -1.6898 -1.5722 -1.5685 -1.5171 -1.5093 -1.4968 -1.4883 -1.4615 -1.4342 -1.3994 -1.3933 -1.3734 -1.3622 -1.2743 -1.2246 -1.0084 -0.9930 -0.9853 -0.9685 -0.9487 -0.9272 -0.9134 -0.8974 -0.8817 -0.8606 -0.8410 -0.8100 -0.7898 -0.7802 -0.7526 -0.7327 -0.6972 -0.6919 -0.6366 -0.6319 0.4439 0.4611 0.5253 0.5359 0.6860 0.7345 0.8128 0.8583 0.9860 0.9923 1.3687 1.3723 3.3906 3.4063 4.0680 4.0715 4.7942 4.8138 4.8925 4.9071 5.4652 5.4803 5.6346 5.6474 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 2.1307 ev ! total energy = -378.74737937 Ry Harris-Foulkes estimate = -378.74737937 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -172.81593014 Ry hartree contribution = 124.41166216 Ry xc contribution = -98.81617951 Ry ewald contribution = -231.52670450 Ry smearing contrib. (-TS) = -0.00022738 Ry convergence has been achieved in 11 iterations Writing output data file Ag2S.save init_run : 9.59s CPU 19.63s WALL ( 1 calls) electrons : 130.77s CPU 135.04s WALL ( 1 calls) Called by init_run: wfcinit : 3.91s CPU 4.49s WALL ( 1 calls) potinit : 0.38s CPU 1.59s WALL ( 1 calls) Called by electrons: c_bands : 108.54s CPU 110.88s WALL ( 12 calls) sum_band : 17.22s CPU 17.50s WALL ( 12 calls) v_of_rho : 0.16s CPU 1.14s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.13s CPU 0.75s WALL ( 12 calls) newd : 4.99s CPU 5.10s WALL ( 12 calls) mix_rho : 0.23s CPU 1.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.33s WALL ( 500 calls) cegterg : 101.87s CPU 104.00s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.96s WALL ( 240 calls) addusdens : 1.56s CPU 1.56s WALL ( 12 calls) Called by *egterg: h_psi : 61.99s CPU 63.03s WALL ( 871 calls) s_psi : 8.04s CPU 8.14s WALL ( 871 calls) g_psi : 0.12s CPU 0.12s WALL ( 611 calls) cdiaghg : 18.69s CPU 18.57s WALL ( 831 calls) cegterg:over : 6.83s CPU 6.68s WALL ( 611 calls) cegterg:upda : 1.70s CPU 1.89s WALL ( 611 calls) cegterg:last : 1.07s CPU 1.14s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 46.80s CPU 47.27s WALL ( 871 calls) h_psi:vnl : 15.07s CPU 15.60s WALL ( 871 calls) add_vuspsi : 6.20s CPU 6.48s WALL ( 871 calls) General routines calbec : 12.23s CPU 12.34s WALL ( 1111 calls) fft : 0.66s CPU 1.43s WALL ( 230 calls) fftw : 54.03s CPU 54.39s WALL ( 187100 calls) Parallel routines fft_scatter : 33.20s CPU 33.10s WALL ( 187330 calls) PWSCF : 2m29.34s CPU 3m20.70s WALL This run was terminated on: 13:35:46 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=