Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 18:59:23 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 136 79 22 4898 2162 320 Max 137 80 23 4901 2175 323 Sum 4925 2869 793 176401 78077 11549 bravais-lattice index = 14 lattice parameter (alat) = 13.8269 a.u. unit-cell volume = 1791.7963 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.826936 celldm(2)= 1.000000 celldm(3)= 0.677814 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.677814 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.475330 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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. # 3 for Ag read from file: /users/gautes/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 O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) Ag 11.00 107.86820 Ag( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3389072 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3389072 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3389072 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3389072 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3688325), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7376651), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3688325), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.7376651), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3688325), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.7376651), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 176401 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 78077 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 560, 172) NL pseudopotentials 1.93 Mb ( 280, 452) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4901) G-vector shells 0.02 Mb ( 2207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.88 Mb ( 560, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 2.37 Mb ( 452, 2, 172) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 143.99571, renormalised to 144.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 71.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 15.2 secs total energy = -954.41871943 Ry Harris-Foulkes estimate = -957.08889913 Ry estimated scf accuracy < 3.55517848 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 4.7 total cpu time spent up to now is 29.6 secs total energy = -955.09885120 Ry Harris-Foulkes estimate = -958.28780731 Ry estimated scf accuracy < 7.49271799 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 4.3 total cpu time spent up to now is 40.0 secs total energy = -956.52953192 Ry Harris-Foulkes estimate = -956.60073177 Ry estimated scf accuracy < 0.18079398 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 3.6 total cpu time spent up to now is 49.9 secs total energy = -956.57153657 Ry Harris-Foulkes estimate = -956.58238101 Ry estimated scf accuracy < 0.02305648 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 5.3 total cpu time spent up to now is 65.2 secs total energy = -956.57872535 Ry Harris-Foulkes estimate = -956.58217230 Ry estimated scf accuracy < 0.00777986 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-06, avg # of iterations = 2.0 total cpu time spent up to now is 72.8 secs total energy = -956.57943609 Ry Harris-Foulkes estimate = -956.57971109 Ry estimated scf accuracy < 0.00058285 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-07, avg # of iterations = 4.3 total cpu time spent up to now is 86.2 secs total energy = -956.57966720 Ry Harris-Foulkes estimate = -956.57967840 Ry estimated scf accuracy < 0.00002672 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 2.1 total cpu time spent up to now is 94.1 secs total energy = -956.57967045 Ry Harris-Foulkes estimate = -956.57967120 Ry estimated scf accuracy < 0.00000180 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 4.0 total cpu time spent up to now is 107.2 secs total energy = -956.57967159 Ry Harris-Foulkes estimate = -956.57967184 Ry estimated scf accuracy < 0.00000061 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-10, avg # of iterations = 1.4 total cpu time spent up to now is 114.8 secs total energy = -956.57967163 Ry Harris-Foulkes estimate = -956.57967165 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-11, avg # of iterations = 4.0 total cpu time spent up to now is 130.1 secs total energy = -956.57967170 Ry Harris-Foulkes estimate = -956.57967173 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-11, avg # of iterations = 3.0 total cpu time spent up to now is 137.9 secs total energy = -956.57967169 Ry Harris-Foulkes estimate = -956.57967170 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 3.0 total cpu time spent up to now is 148.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9761 PWs) bands (ev): -12.1050 -12.1050 -11.9016 -11.9016 -10.7436 -10.7436 -10.7409 -10.7409 -10.6608 -10.6608 -10.6467 -10.6467 -10.6441 -10.6441 -10.5651 -10.5651 -0.3456 -0.3456 0.5028 0.5028 1.3845 1.3845 1.4791 1.4791 1.5077 1.5077 1.7966 1.7966 1.8614 1.8614 1.8702 1.8702 2.0919 2.0919 2.4589 2.4589 2.4922 2.4922 2.7190 2.7190 2.8521 2.8521 2.9545 2.9545 3.1467 3.1467 3.4426 3.4426 3.4678 3.4678 3.7094 3.7094 3.7208 3.7208 3.8947 3.8947 3.9144 3.9144 3.9324 3.9324 4.0325 4.0325 4.1325 4.1325 4.1810 4.1810 4.1918 4.1918 4.2862 4.2862 4.3921 4.3921 4.4199 4.4199 4.4823 4.4823 4.5259 4.5259 4.5881 4.5881 4.7237 4.7237 4.7663 4.7663 4.9033 4.9033 5.0680 5.0680 5.0853 5.0853 5.1286 5.1286 5.1752 5.1752 5.1920 5.1920 5.2481 5.2481 5.2625 5.2625 5.3390 5.3390 5.3736 5.3736 5.4471 5.4471 5.5302 5.5302 5.5335 5.5335 5.6219 5.6219 5.6884 5.6884 5.7393 5.7393 5.9329 5.9329 5.9399 5.9399 5.9917 5.9917 6.0137 6.0137 6.1289 6.1289 6.2353 6.2353 6.2724 6.2724 6.6562 6.6562 6.8451 6.8451 6.8815 6.8815 6.9650 6.9650 7.2240 7.2240 7.3204 7.3204 7.3635 7.3635 8.4799 8.4799 9.5196 9.5196 11.2650 11.2650 11.4208 11.4208 11.4344 11.4344 12.1127 12.1127 12.7522 12.7522 12.7766 12.7766 12.8603 12.8603 13.8450 13.8450 14.1936 14.1936 14.8961 14.8961 15.5063 15.5063 16.0913 16.0914 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3688 ( 9696 PWs) bands (ev): -12.0555 -12.0555 -11.9093 -11.9093 -10.7655 -10.7655 -10.7644 -10.7644 -10.6716 -10.6716 -10.6196 -10.6196 -10.6180 -10.6180 -10.6074 -10.6074 -0.2404 -0.2404 0.3487 0.3487 1.3290 1.3290 1.4331 1.4331 1.4510 1.4510 1.7061 1.7061 1.8243 1.8243 1.8304 1.8304 2.0907 2.0907 2.6780 2.6780 2.7244 2.7244 2.8809 2.8809 2.8947 2.8947 3.0222 3.0222 3.3329 3.3329 3.3824 3.3824 3.3969 3.3969 3.5276 3.5276 3.6132 3.6132 3.6648 3.6648 3.7833 3.7833 3.8519 3.8519 4.1546 4.1546 4.1911 4.1911 4.1956 4.1956 4.2530 4.2530 4.4099 4.4099 4.4201 4.4201 4.4818 4.4818 4.5246 4.5246 4.5967 4.5967 4.6143 4.6143 4.7526 4.7526 4.7940 4.7940 4.8898 4.8898 4.9332 4.9332 4.9723 4.9723 5.0660 5.0660 5.1460 5.1460 5.1488 5.1488 5.2011 5.2011 5.2616 5.2616 5.2949 5.2949 5.4304 5.4304 5.4573 5.4573 5.4642 5.4642 5.5193 5.5193 5.5739 5.5739 5.6378 5.6378 5.7978 5.7978 5.8358 5.8358 5.8934 5.8934 5.9698 5.9698 5.9998 5.9998 6.2414 6.2414 6.2766 6.2766 6.3553 6.3553 6.7004 6.7004 6.7873 6.7873 6.8815 6.8815 6.9158 6.9158 7.1939 7.1939 7.5076 7.5076 7.5729 7.5729 8.8965 8.8965 9.6490 9.6490 10.5673 10.5673 11.5235 11.5235 11.5358 11.5358 11.9933 11.9933 12.9374 12.9374 12.9619 12.9619 13.1107 13.1107 13.2882 13.2882 13.9948 13.9948 14.4326 14.4326 14.4623 14.4623 15.6593 15.6593 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7377 ( 9748 PWs) bands (ev): -11.9608 -11.9608 -11.9608 -11.9608 -10.7812 -10.7812 -10.7812 -10.7812 -10.6674 -10.6674 -10.6674 -10.6674 -10.5982 -10.5982 -10.5982 -10.5982 0.0280 0.0280 0.0280 0.0280 1.4079 1.4079 1.4079 1.4079 1.4294 1.4294 1.4294 1.4294 1.7678 1.7678 1.7678 1.7678 2.4872 2.4872 2.4872 2.4872 3.0494 3.0494 3.0494 3.0494 3.1505 3.1505 3.1505 3.1505 3.2582 3.2582 3.2582 3.2582 3.3450 3.3450 3.3450 3.3450 3.3896 3.3896 3.3896 3.3896 4.0528 4.0528 4.0528 4.0528 4.1861 4.1861 4.1861 4.1861 4.2802 4.2802 4.2802 4.2802 4.3451 4.3451 4.3451 4.3451 4.4576 4.4576 4.4576 4.4576 4.6060 4.6060 4.6060 4.6060 4.7804 4.7804 4.7804 4.7804 4.8915 4.8915 4.8915 4.8915 5.0116 5.0116 5.0116 5.0116 5.1306 5.1306 5.1306 5.1306 5.2416 5.2416 5.2416 5.2416 5.3187 5.3187 5.3187 5.3187 5.3588 5.3588 5.3588 5.3588 5.4609 5.4609 5.4609 5.4609 5.6023 5.6023 5.6023 5.6023 6.0309 6.0309 6.0309 6.0309 6.1479 6.1479 6.1479 6.1479 6.3601 6.3601 6.3601 6.3601 6.4602 6.4602 6.4602 6.4602 6.6973 6.6973 6.6973 6.6973 6.9966 6.9966 6.9966 6.9966 7.7237 7.7237 7.7237 7.7237 9.8030 9.8030 9.8030 9.8030 10.3858 10.3858 10.3858 10.3858 11.7728 11.7728 11.7728 11.7728 12.8394 12.8394 12.8394 12.8394 13.8701 13.8701 13.8701 13.8701 14.0391 14.0391 14.0391 14.0391 14.3839 14.3839 14.3839 14.3839 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 9720 PWs) bands (ev): -12.0576 -12.0576 -11.9563 -11.9563 -10.7318 -10.7318 -10.7176 -10.7176 -10.6838 -10.6838 -10.6695 -10.6695 -10.6192 -10.6192 -10.5723 -10.5723 -0.1806 -0.1806 0.2270 0.2270 1.3877 1.3877 1.4104 1.4104 1.5408 1.5408 1.6996 1.6996 1.9390 1.9390 2.0234 2.0234 2.3276 2.3276 2.3780 2.3780 2.4007 2.4007 2.7837 2.7837 2.8174 2.8174 2.9518 2.9518 3.2697 3.2697 3.3429 3.3429 3.3872 3.3872 3.4747 3.4747 3.6203 3.6203 3.7867 3.7867 4.0054 4.0054 4.0266 4.0266 4.1250 4.1250 4.1564 4.1564 4.2551 4.2551 4.2820 4.2820 4.3612 4.3612 4.3830 4.3830 4.4243 4.4243 4.4730 4.4730 4.5522 4.5522 4.6599 4.6599 4.7241 4.7241 4.8627 4.8627 4.9629 4.9629 5.0233 5.0233 5.0746 5.0746 5.1172 5.1172 5.1564 5.1564 5.1908 5.1908 5.2442 5.2442 5.2525 5.2525 5.3036 5.3036 5.3671 5.3671 5.4273 5.4273 5.4860 5.4860 5.5389 5.5389 5.5608 5.5608 5.6275 5.6275 5.7215 5.7215 5.8153 5.8153 5.9061 5.9061 5.9799 5.9799 6.0733 6.0733 6.1546 6.1546 6.2403 6.2403 6.2920 6.2920 6.5362 6.5362 6.6787 6.6787 6.7476 6.7476 7.1463 7.1463 7.2649 7.2649 7.3961 7.3961 7.4576 7.4576 8.9107 8.9107 9.5552 9.5552 10.7866 10.7866 11.2910 11.2910 11.4194 11.4194 11.4484 11.4484 12.5976 12.5976 12.6954 12.6954 13.9948 13.9948 14.1461 14.1461 14.3863 14.3863 14.9492 14.9492 15.4000 15.4000 15.7177 15.7177 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3688 ( 9742 PWs) bands (ev): -12.0205 -12.0205 -11.9475 -11.9475 -10.7564 -10.7564 -10.7370 -10.7370 -10.7067 -10.7067 -10.6596 -10.6596 -10.5958 -10.5958 -10.5885 -10.5885 -0.1169 -0.1169 0.1712 0.1712 1.2528 1.2528 1.3154 1.3154 1.5405 1.5405 1.6324 1.6324 1.9164 1.9164 2.1210 2.1210 2.2406 2.2406 2.4982 2.4982 2.6333 2.6333 2.8580 2.8580 2.9219 2.9219 3.0578 3.0578 3.1445 3.1445 3.2502 3.2502 3.4577 3.4577 3.4935 3.4935 3.6154 3.6154 3.8484 3.8484 3.9145 3.9145 3.9804 3.9804 4.0199 4.0199 4.1502 4.1502 4.2029 4.2029 4.3025 4.3025 4.3446 4.3446 4.3937 4.3937 4.4562 4.4562 4.5232 4.5232 4.6027 4.6027 4.6885 4.6885 4.7541 4.7541 4.7946 4.7946 4.9148 4.9148 4.9496 4.9496 5.0219 5.0219 5.0553 5.0553 5.1258 5.1258 5.1733 5.1733 5.1994 5.1994 5.2607 5.2607 5.2965 5.2965 5.3399 5.3399 5.3779 5.3779 5.3961 5.3961 5.5222 5.5222 5.5788 5.5788 5.6389 5.6389 5.7033 5.7033 5.8203 5.8203 5.9303 5.9303 6.0192 6.0192 6.0556 6.0556 6.2177 6.2177 6.2619 6.2619 6.4880 6.4880 6.6647 6.6647 6.7214 6.7214 6.8286 6.8286 7.0298 7.0298 7.2959 7.2959 7.3833 7.3833 7.4812 7.4812 9.2381 9.2381 9.6865 9.6865 10.6667 10.6667 11.2969 11.2969 11.4363 11.4363 11.8073 11.8073 12.1120 12.1120 12.4264 12.4264 13.6382 13.6382 13.9962 13.9962 14.2455 14.2455 14.7219 14.7219 15.0430 15.0430 15.5042 15.5042 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.7377 ( 9742 PWs) bands (ev): -11.9600 -11.9600 -11.9599 -11.9599 -10.7799 -10.7799 -10.7697 -10.7697 -10.6955 -10.6955 -10.6767 -10.6767 -10.5914 -10.5914 -10.5828 -10.5828 0.0300 0.0300 0.0309 0.0309 1.1853 1.1853 1.1917 1.1917 1.5189 1.5189 1.5862 1.5862 1.9737 1.9737 2.1079 2.1079 2.3988 2.3988 2.4242 2.4242 2.8471 2.8471 2.9311 2.9311 3.0016 3.0016 3.0548 3.0548 3.1385 3.1385 3.2281 3.2281 3.4572 3.4572 3.4899 3.4899 3.5542 3.5542 3.6834 3.6834 3.9467 3.9467 4.0516 4.0516 4.1150 4.1150 4.1604 4.1604 4.1847 4.1847 4.2283 4.2283 4.3465 4.3465 4.3699 4.3699 4.4859 4.4859 4.5281 4.5281 4.6149 4.6149 4.6517 4.6517 4.7725 4.7725 4.8238 4.8238 4.8608 4.8608 4.9177 4.9177 4.9573 4.9573 5.0264 5.0264 5.0981 5.0981 5.1128 5.1128 5.1796 5.1796 5.2485 5.2485 5.2760 5.2760 5.3082 5.3082 5.3657 5.3657 5.4183 5.4183 5.4719 5.4719 5.5250 5.5250 5.5839 5.5839 5.6864 5.6864 5.7789 5.7789 5.8792 5.8792 6.1045 6.1045 6.2037 6.2037 6.3970 6.3970 6.4142 6.4142 6.5319 6.5319 6.6442 6.6442 6.8025 6.8025 6.8276 6.8276 6.9934 6.9934 7.0701 7.0701 7.4876 7.4876 7.5322 7.5322 9.8427 9.8427 9.9238 9.9238 10.3407 10.3407 10.4776 10.4776 11.9225 11.9225 11.9898 11.9898 12.4705 12.4705 12.5146 12.5146 13.0459 13.0459 13.3098 13.3098 14.3910 14.3910 14.4365 14.4365 15.1911 15.1911 15.4041 15.4041 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 9778 PWs) bands (ev): -12.0302 -12.0302 -11.9792 -11.9792 -10.7915 -10.7915 -10.7628 -10.7628 -10.6348 -10.6348 -10.6240 -10.6240 -10.6092 -10.6092 -10.5762 -10.5762 -0.1072 -0.1072 0.0888 0.0888 1.4380 1.4380 1.5056 1.5056 1.6267 1.6267 1.6802 1.6802 1.7922 1.7922 1.9576 1.9576 2.2880 2.2880 2.5059 2.5059 2.5460 2.5460 2.7816 2.7816 2.8284 2.8284 3.0412 3.0412 3.1646 3.1646 3.2048 3.2048 3.4041 3.4041 3.4452 3.4452 3.5683 3.5683 3.6489 3.6489 3.8986 3.8986 3.9414 3.9414 4.0605 4.0605 4.1736 4.1736 4.2526 4.2526 4.3337 4.3337 4.3970 4.3970 4.4408 4.4408 4.5118 4.5118 4.6170 4.6170 4.6718 4.6718 4.7402 4.7402 4.7980 4.7980 4.8608 4.8608 4.9232 4.9232 4.9860 4.9860 5.0422 5.0422 5.1075 5.1075 5.1386 5.1386 5.1869 5.1869 5.2148 5.2148 5.2902 5.2902 5.3175 5.3175 5.3542 5.3542 5.4311 5.4311 5.4472 5.4472 5.5039 5.5039 5.5528 5.5528 5.5914 5.5914 5.6660 5.6660 5.7611 5.7611 5.8973 5.8973 6.0287 6.0287 6.0564 6.0564 6.2057 6.2057 6.2500 6.2500 6.2851 6.2851 6.3776 6.3776 6.8999 6.8999 6.9363 6.9363 7.1391 7.1391 7.1957 7.1957 7.3287 7.3287 7.4702 7.4702 9.1921 9.1921 9.6801 9.6801 10.1260 10.1260 10.4908 10.4908 11.6687 11.6687 11.7020 11.7020 12.9914 12.9914 13.0599 13.0599 14.0545 14.0545 14.1373 14.1373 14.3854 14.3854 14.8050 14.8050 15.5986 15.5986 15.6637 15.6637 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3688 ( 9746 PWs) bands (ev): -12.0058 -12.0058 -11.9586 -11.9586 -10.7721 -10.7721 -10.7502 -10.7502 -10.7252 -10.7252 -10.6275 -10.6275 -10.6121 -10.6121 -10.5606 -10.5606 -0.1136 -0.1136 0.1548 0.1548 1.3228 1.3228 1.4148 1.4148 1.4741 1.4741 1.6766 1.6766 1.7028 1.7028 2.0606 2.0606 2.2958 2.2958 2.5323 2.5323 2.6606 2.6606 2.7947 2.7947 2.8828 2.8828 3.1327 3.1327 3.2301 3.2301 3.3422 3.3422 3.4096 3.4096 3.5753 3.5753 3.6171 3.6171 3.7752 3.7752 3.8201 3.8201 3.9806 3.9806 4.0686 4.0686 4.1106 4.1106 4.2068 4.2068 4.2490 4.2490 4.3114 4.3114 4.3613 4.3613 4.4694 4.4694 4.5336 4.5336 4.6245 4.6245 4.6916 4.6916 4.7922 4.7922 4.8426 4.8426 4.9250 4.9250 4.9678 4.9678 5.0209 5.0209 5.0657 5.0657 5.1187 5.1187 5.1640 5.1640 5.2218 5.2218 5.2636 5.2636 5.2945 5.2945 5.3300 5.3300 5.3775 5.3775 5.4274 5.4274 5.4741 5.4741 5.5747 5.5747 5.6262 5.6262 5.6736 5.6736 5.8240 5.8240 5.9207 5.9207 5.9965 5.9965 6.0683 6.0683 6.2128 6.2128 6.2606 6.2606 6.5517 6.5517 6.6537 6.6537 6.8084 6.8084 6.8645 6.8645 7.0650 7.0650 7.2396 7.2396 7.2916 7.2916 7.3843 7.3843 9.4915 9.4915 9.8663 9.8663 10.2676 10.2676 11.1431 11.1431 11.2683 11.2683 11.4101 11.4101 12.5255 12.5255 13.0583 13.0583 13.5201 13.5201 13.5684 13.5684 14.4832 14.4832 14.7543 14.7543 15.3667 15.3667 15.7888 15.7888 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.7377 ( 9760 PWs) bands (ev): -11.9793 -11.9793 -11.9382 -11.9382 -10.7891 -10.7891 -10.7464 -10.7464 -10.7219 -10.7219 -10.6545 -10.6545 -10.6360 -10.6360 -10.5512 -10.5512 -0.1126 -0.1126 0.2227 0.2227 1.2353 1.2353 1.2713 1.2713 1.3755 1.3755 1.6643 1.6643 1.8097 1.8097 1.8894 1.8894 2.4145 2.4145 2.4704 2.4704 2.7032 2.7032 2.9338 2.9338 3.0922 3.0922 3.1834 3.1834 3.2471 3.2471 3.3520 3.3520 3.4205 3.4205 3.5752 3.5752 3.6848 3.6848 3.7720 3.7720 3.8874 3.8874 3.9977 3.9977 4.0799 4.0799 4.1312 4.1312 4.1656 4.1656 4.2730 4.2730 4.2892 4.2892 4.3492 4.3492 4.4593 4.4593 4.5094 4.5094 4.6040 4.6040 4.6486 4.6486 4.7547 4.7547 4.8080 4.8080 4.8549 4.8549 4.8942 4.8942 4.9469 4.9469 5.0256 5.0256 5.0898 5.0898 5.1433 5.1433 5.1684 5.1684 5.2188 5.2188 5.3054 5.3054 5.3269 5.3269 5.3589 5.3589 5.4141 5.4141 5.4938 5.4938 5.5777 5.5777 5.5955 5.5955 5.6900 5.6900 5.7327 5.7327 5.8133 5.8133 6.0442 6.0442 6.1921 6.1921 6.3593 6.3593 6.4869 6.4869 6.6022 6.6022 6.6869 6.6869 6.8035 6.8035 6.8464 6.8464 6.9965 6.9965 7.1476 7.1476 7.2890 7.2890 7.4147 7.4147 9.9713 9.9713 10.2504 10.2504 10.4111 10.4111 10.4496 10.4496 11.0681 11.0681 12.0417 12.0417 12.1003 12.1003 12.9134 12.9134 13.3739 13.3739 13.8716 13.8716 14.0525 14.0525 14.8920 14.8920 14.9121 14.9121 15.6580 15.6580 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1730 ev ! total energy = -956.57967170 Ry Harris-Foulkes estimate = -956.57967171 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -205.50614200 Ry hartree contribution = 228.59739555 Ry xc contribution = -251.38248565 Ry ewald contribution = -728.28843959 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file SixAgOx4.save init_run : 3.66s CPU 3.86s WALL ( 1 calls) electrons : 138.26s CPU 142.18s WALL ( 1 calls) Called by init_run: wfcinit : 3.04s CPU 3.09s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 120.62s CPU 122.17s WALL ( 13 calls) sum_band : 14.85s CPU 16.01s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.11s CPU 0.11s WALL ( 14 calls) newd : 2.66s CPU 3.94s WALL ( 14 calls) mix_rho : 0.10s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.26s WALL ( 243 calls) cegterg : 115.45s CPU 116.92s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.62s CPU 1.62s WALL ( 117 calls) addusdens : 1.36s CPU 2.44s WALL ( 13 calls) Called by *egterg: h_psi : 63.48s CPU 64.05s WALL ( 535 calls) s_psi : 9.23s CPU 9.23s WALL ( 535 calls) g_psi : 0.12s CPU 0.12s WALL ( 409 calls) cdiaghg : 31.19s CPU 31.62s WALL ( 526 calls) cegterg:over : 5.69s CPU 5.72s WALL ( 409 calls) cegterg:upda : 4.14s CPU 4.11s WALL ( 409 calls) cegterg:last : 1.66s CPU 1.67s WALL ( 117 calls) cdiaghg:chol : 2.09s CPU 2.12s WALL ( 526 calls) cdiaghg:inve : 1.61s CPU 1.60s WALL ( 526 calls) cdiaghg:para : 2.96s CPU 3.02s WALL ( 1052 calls) Called by h_psi: h_psi:vloc : 47.99s CPU 48.48s WALL ( 535 calls) h_psi:vnl : 15.28s CPU 15.35s WALL ( 535 calls) add_vuspsi : 7.88s CPU 7.87s WALL ( 535 calls) General routines calbec : 9.99s CPU 10.07s WALL ( 652 calls) fft : 0.30s CPU 0.29s WALL ( 418 calls) ffts : 0.05s CPU 0.04s WALL ( 108 calls) fftw : 52.68s CPU 53.35s WALL ( 269184 calls) interpolate : 0.11s CPU 0.11s WALL ( 108 calls) Parallel routines fft_scatter : 16.82s CPU 17.16s WALL ( 269710 calls) PWSCF : 2m26.20s CPU 2m33.21s WALL This run was terminated on: 19: 1:57 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=