Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:35:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 32 8 1346 1346 190 Max 33 33 9 1353 1353 197 Sum 2323 2323 647 97029 97029 13991 bravais-lattice index = 14 lattice parameter (alat) = 12.2946 a.u. unit-cell volume = 2302.4973 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 184.0000 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)= 12.294557 celldm(2)= 1.054104 celldm(3)= 1.175377 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 1.054104 0.000000 ) a(3) = ( 0.000000 0.000000 1.175377 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.948673 -0.000000 ) b(3) = ( 0.000000 0.000000 0.850791 ) PseudoPot. # 1 for S read from file: /users/gautes/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: /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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no 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 ) ( 0.5000000 ) 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 ) ( 0.5876883 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.5876883 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 12 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 0.2835971), wk = 0.0555556 k( 3) = ( 0.0000000 0.3162244 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3162244 0.2835971), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2835971), wk = 0.1111111 k( 7) = ( 0.2500000 0.3162244 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3162244 0.2835971), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2835971), wk = 0.0555556 k( 11) = ( -0.5000000 0.3162244 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3162244 0.2835971), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 97029 G-vectors FFT dimensions: ( 54, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 348, 148) NL pseudopotentials 1.44 Mb ( 174, 544) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1353) G-vector shells 0.00 Mb ( 633) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.14 Mb ( 348, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.46 Mb ( 544, 2, 148) Arrays for rho mixing 0.40 Mb ( 3240, 8) Initial potential from superposition of free atoms starting charge 123.99704, renormalised to 124.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 3.8 total cpu time spent up to now is 31.9 secs total energy = -701.44082678 Ry Harris-Foulkes estimate = -701.62784012 Ry estimated scf accuracy < 0.35418811 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 3.6 total cpu time spent up to now is 44.9 secs total energy = -701.47823759 Ry Harris-Foulkes estimate = -701.59063506 Ry estimated scf accuracy < 0.20123715 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 2.4 total cpu time spent up to now is 56.8 secs total energy = -701.52743980 Ry Harris-Foulkes estimate = -701.55401340 Ry estimated scf accuracy < 0.06012315 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 3.5 total cpu time spent up to now is 67.7 secs total energy = -701.53970324 Ry Harris-Foulkes estimate = -701.54078966 Ry estimated scf accuracy < 0.00250054 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 5.8 total cpu time spent up to now is 83.5 secs total energy = -701.54034354 Ry Harris-Foulkes estimate = -701.54079201 Ry estimated scf accuracy < 0.00096889 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-07, avg # of iterations = 2.0 total cpu time spent up to now is 94.3 secs total energy = -701.54053438 Ry Harris-Foulkes estimate = -701.54054959 Ry estimated scf accuracy < 0.00003369 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 2.8 total cpu time spent up to now is 106.0 secs total energy = -701.54054510 Ry Harris-Foulkes estimate = -701.54054687 Ry estimated scf accuracy < 0.00000493 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-09, avg # of iterations = 2.0 total cpu time spent up to now is 117.3 secs total energy = -701.54054642 Ry Harris-Foulkes estimate = -701.54054649 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-10, avg # of iterations = 2.8 total cpu time spent up to now is 128.8 secs total energy = -701.54054649 Ry Harris-Foulkes estimate = -701.54054652 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 139.5 secs total energy = -701.54054651 Ry Harris-Foulkes estimate = -701.54054651 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-12, avg # of iterations = 2.7 total cpu time spent up to now is 150.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12119 PWs) bands (ev): -9.3724 -9.3724 -9.2366 -9.2366 -6.6395 -6.6395 -6.6159 -6.6159 -6.5333 -6.5333 -6.4939 -6.4939 -6.4859 -6.4859 -6.3826 -6.3826 -2.8521 -2.8521 -2.3250 -2.3250 0.1398 0.1398 0.3485 0.3485 0.3930 0.3930 0.6298 0.6298 0.7227 0.7227 0.7301 0.7301 1.8873 1.8873 1.9826 1.9826 2.0273 2.0273 2.1054 2.1054 2.1785 2.1785 2.2460 2.2460 2.2756 2.2756 2.3282 2.3282 2.3463 2.3463 2.3847 2.3847 2.4860 2.4860 2.6203 2.6203 2.6724 2.6724 2.7257 2.7257 2.7470 2.7470 2.9465 2.9465 3.0511 3.0511 3.1146 3.1146 3.2549 3.2549 3.2846 3.2846 3.3715 3.3715 3.3768 3.3768 3.4368 3.4368 3.4626 3.4626 3.5653 3.5653 3.6187 3.6187 3.6855 3.6855 3.7928 3.7928 3.8935 3.8935 3.9261 3.9261 4.0276 4.0276 4.0865 4.0865 4.2220 4.2220 4.4025 4.4025 4.5383 4.5383 4.6299 4.6299 4.6429 4.6429 4.9697 4.9697 5.0081 5.0081 5.4222 5.4222 5.7506 5.7506 5.8817 5.8817 6.0959 6.0959 6.2494 6.2494 6.3431 6.3431 6.6318 6.6318 7.7547 7.7547 8.8753 8.8753 9.0124 9.0124 9.0948 9.0948 9.3981 9.3981 9.6459 9.6459 10.0266 10.0266 10.4476 10.4476 10.4686 10.4686 11.0867 11.0867 11.2171 11.2171 11.5560 11.5560 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 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 0.2836 ( 12093 PWs) bands (ev): -9.3346 -9.3346 -9.2663 -9.2662 -6.6455 -6.6449 -6.5881 -6.5877 -6.5627 -6.5616 -6.5458 -6.5454 -6.4520 -6.4511 -6.4046 -6.4044 -2.6871 -2.6856 -2.4222 -2.4207 0.2068 0.2089 0.3269 0.3280 0.4375 0.4432 0.5826 0.5944 0.7092 0.7094 0.7177 0.7198 1.9361 1.9403 1.9726 1.9976 2.0641 2.0702 2.0817 2.0982 2.1041 2.1157 2.1672 2.1770 2.2686 2.2957 2.3089 2.3424 2.3739 2.4002 2.4152 2.4996 2.5816 2.5893 2.6117 2.6557 2.7260 2.7517 2.7551 2.7672 2.7947 2.8181 2.9711 2.9821 3.0239 3.0707 3.1266 3.1494 3.1885 3.2278 3.2360 3.2653 3.3141 3.3180 3.3266 3.3730 3.3888 3.4205 3.4713 3.5014 3.5049 3.5074 3.5656 3.5837 3.6519 3.6557 3.6871 3.7117 3.7617 3.7922 3.7930 3.8317 3.9139 3.9153 3.9760 3.9810 4.1809 4.3785 4.4788 4.5482 4.5615 4.6369 4.6649 4.6705 4.9004 4.9357 5.0225 5.1194 5.2157 5.2165 5.2986 5.3012 5.5170 5.5632 5.5884 5.5973 5.9638 5.9871 6.0039 6.0260 6.1368 6.1481 6.2158 6.2267 8.5683 8.5763 9.0904 9.0925 9.3936 9.3965 9.4144 9.4169 9.6850 9.6931 9.9675 9.9856 10.0727 10.0841 10.2181 10.2270 10.3378 10.3560 10.6100 10.6156 11.3240 11.3379 11.5147 11.5394 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 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 0.3162-0.0000 ( 12176 PWs) bands (ev): -9.3318 -9.3316 -9.2567 -9.2561 -6.6996 -6.6990 -6.6280 -6.6278 -6.5319 -6.5308 -6.4919 -6.4915 -6.4676 -6.4666 -6.4082 -6.4064 -2.6875 -2.6873 -2.4089 -2.4073 0.2285 0.2296 0.3703 0.3761 0.4637 0.4705 0.5718 0.5766 0.6115 0.6149 0.7239 0.7266 1.8868 1.9104 1.9122 1.9498 2.0201 2.0242 2.0593 2.1110 2.1246 2.1415 2.1673 2.1872 2.2550 2.3128 2.3179 2.3254 2.3674 2.3807 2.4007 2.4208 2.4830 2.4990 2.5358 2.5682 2.6078 2.6127 2.6412 2.7104 2.7883 2.8520 2.9149 2.9973 3.0445 3.0553 3.0591 3.1358 3.2161 3.2262 3.2568 3.3146 3.3358 3.3530 3.3968 3.3972 3.4350 3.4479 3.4553 3.4976 3.5002 3.5307 3.5749 3.6001 3.6740 3.6769 3.7216 3.7640 3.8376 3.8524 3.9262 3.9506 4.1538 4.2443 4.2559 4.3039 4.3795 4.4094 4.4332 4.4840 4.5334 4.5372 4.6008 4.6074 4.9391 4.9594 5.2558 5.2762 5.3019 5.3186 5.3722 5.3756 5.4583 5.4755 5.4880 5.5046 5.9027 5.9319 5.9946 6.0353 6.0982 6.0988 6.4202 6.4533 8.5774 8.5779 8.8643 8.8669 8.9613 8.9804 9.4036 9.4273 9.4630 9.4687 9.6034 9.6143 9.8061 9.8082 10.4899 10.4952 10.5743 10.5862 10.6886 10.6907 11.0459 11.0609 11.2607 11.2621 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 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 0.3162 0.2836 ( 12124 PWs) bands (ev): -9.3077 -9.3076 -9.2699 -9.2695 -6.7086 -6.7080 -6.6734 -6.6715 -6.5313 -6.5281 -6.5073 -6.5050 -6.4364 -6.4335 -6.4184 -6.4164 -2.5805 -2.5796 -2.4404 -2.4390 0.2724 0.2751 0.3491 0.3500 0.5205 0.5240 0.5635 0.5718 0.6508 0.6568 0.6658 0.6712 1.9097 1.9174 1.9233 1.9671 1.9897 2.0381 2.0530 2.0983 2.1127 2.1494 2.1758 2.2000 2.2296 2.2530 2.3008 2.3139 2.3551 2.3750 2.4107 2.4176 2.5620 2.5773 2.6021 2.6273 2.6930 2.7359 2.7494 2.8193 2.8662 2.8929 2.8993 2.9609 3.0252 3.0572 3.1036 3.1107 3.1381 3.1757 3.2000 3.2444 3.3265 3.3399 3.3457 3.3764 3.4230 3.4375 3.4629 3.4770 3.5034 3.5157 3.5416 3.5743 3.6020 3.6290 3.6506 3.6563 3.7584 3.8022 3.8309 3.9167 3.9560 4.0040 4.2072 4.2551 4.3333 4.3788 4.4608 4.5098 4.6077 4.6515 4.7398 4.7989 4.8886 4.9261 5.0942 5.1452 5.1653 5.2033 5.2823 5.3103 5.4751 5.5091 5.6375 5.6798 5.8522 5.9033 5.9571 5.9828 6.0127 6.0387 6.1841 6.2349 8.8637 8.8681 9.0163 9.0212 9.2385 9.2439 9.4342 9.4529 9.8331 9.8406 9.8802 9.8923 10.1010 10.1067 10.3025 10.3040 10.6801 10.6890 10.6995 10.7063 11.0379 11.0570 11.2148 11.2162 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 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 = 0.2500-0.0000-0.0000 ( 12105 PWs) bands (ev): -9.3410 -9.3410 -9.2437 -9.2437 -6.6165 -6.6165 -6.6135 -6.6135 -6.5464 -6.5464 -6.5089 -6.5089 -6.5040 -6.5040 -6.4414 -6.4414 -2.7339 -2.7339 -2.3550 -2.3550 0.2449 0.2449 0.3702 0.3702 0.4136 0.4136 0.6188 0.6188 0.6509 0.6509 0.6576 0.6576 1.9133 1.9133 1.9516 1.9516 2.0052 2.0052 2.0353 2.0353 2.1370 2.1370 2.2142 2.2142 2.2711 2.2711 2.3196 2.3196 2.3721 2.3721 2.4183 2.4183 2.4415 2.4415 2.5147 2.5147 2.5725 2.5725 2.6720 2.6720 2.7453 2.7453 2.8736 2.8736 3.0911 3.0911 3.1524 3.1524 3.2376 3.2376 3.3407 3.3407 3.3618 3.3618 3.3963 3.3963 3.4165 3.4165 3.5627 3.5627 3.5876 3.5876 3.6340 3.6340 3.6863 3.6863 3.7815 3.7815 3.8526 3.8526 3.9821 3.9821 4.0427 4.0427 4.1027 4.1027 4.2051 4.2051 4.4848 4.4848 4.5611 4.5611 4.7432 4.7432 4.8401 4.8401 5.0678 5.0678 5.3262 5.3262 5.3973 5.3973 5.6124 5.6124 5.7944 5.7944 5.9492 5.9492 6.1146 6.1146 6.2943 6.2943 6.5370 6.5370 8.2409 8.2409 8.6044 8.6044 9.0736 9.0736 9.1692 9.1692 9.3044 9.3044 9.7549 9.7549 10.1822 10.1822 10.2514 10.2514 10.4652 10.4652 11.1942 11.1942 11.3222 11.3222 11.5196 11.5196 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 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 = 0.2500-0.0000 0.2836 ( 12117 PWs) bands (ev): -9.3119 -9.3119 -9.2629 -9.2628 -6.6572 -6.6557 -6.6028 -6.6006 -6.5782 -6.5780 -6.5424 -6.5417 -6.4641 -6.4627 -6.4320 -6.4312 -2.6085 -2.6076 -2.4179 -2.4171 0.2719 0.2727 0.3496 0.3526 0.4713 0.4735 0.5928 0.5985 0.6620 0.6673 0.6787 0.6858 1.8879 1.9106 1.9465 1.9587 1.9981 2.0435 2.0568 2.0773 2.1211 2.1339 2.1989 2.2235 2.2511 2.2835 2.2897 2.3097 2.3484 2.3704 2.3713 2.4349 2.4946 2.4990 2.5424 2.5796 2.5986 2.6267 2.6903 2.6959 2.7847 2.7893 2.8454 2.8816 3.0760 3.0771 3.1488 3.1754 3.2108 3.2492 3.2769 3.3125 3.3328 3.3480 3.3857 3.3940 3.4274 3.4471 3.4824 3.5379 3.5427 3.5551 3.5607 3.5867 3.6573 3.6685 3.7012 3.7038 3.7757 3.7887 3.8203 3.8567 4.0614 4.1048 4.1587 4.2095 4.3417 4.4016 4.5588 4.5748 4.6709 4.6744 4.7139 4.7185 4.8962 4.8997 4.9742 5.0327 5.1864 5.1919 5.3633 5.4036 5.4505 5.4527 5.6263 5.6300 5.8626 5.8744 5.9214 5.9410 6.1362 6.1447 6.1924 6.1998 8.8452 8.8504 8.8589 8.8659 9.3362 9.3435 9.4258 9.4422 9.7212 9.7234 9.7852 9.7877 10.2477 10.2507 10.3744 10.3812 10.6488 10.6502 10.9036 10.9091 11.6056 11.6080 11.6266 11.6508 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 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 = 0.2500 0.3162-0.0000 ( 12160 PWs) bands (ev): -9.3083 -9.3082 -9.2545 -9.2541 -6.6869 -6.6867 -6.6043 -6.6042 -6.5806 -6.5800 -6.5077 -6.5075 -6.4838 -6.4837 -6.4412 -6.4402 -2.6005 -2.6002 -2.3999 -2.3984 0.3171 0.3200 0.3743 0.3747 0.4920 0.4953 0.5149 0.5184 0.6131 0.6131 0.6389 0.6401 1.8600 1.8742 1.8802 1.9292 1.9399 1.9680 2.0054 2.0644 2.0695 2.1055 2.1546 2.1589 2.2516 2.2741 2.3327 2.3376 2.3897 2.3991 2.4295 2.4301 2.4733 2.4939 2.5095 2.5340 2.5789 2.5862 2.6360 2.6953 2.7767 2.8336 2.9308 2.9581 3.0371 3.0933 3.1406 3.1510 3.1906 3.2193 3.2959 3.3116 3.3308 3.3702 3.4069 3.4375 3.4441 3.4774 3.5050 3.5176 3.5772 3.5815 3.6090 3.6142 3.6534 3.6617 3.7798 3.7932 3.8274 3.9091 3.9541 3.9635 4.0984 4.1293 4.1874 4.2140 4.3681 4.3788 4.4131 4.4226 4.6974 4.7249 4.8305 4.8359 4.9273 4.9295 5.0859 5.1316 5.3014 5.3063 5.3530 5.3563 5.5521 5.5597 5.6275 5.6444 5.9640 5.9665 6.0041 6.0071 6.0564 6.0763 6.3763 6.4070 8.5468 8.5480 8.7214 8.7278 9.0431 9.0453 9.3312 9.3384 9.6521 9.6533 9.6972 9.7082 9.8906 9.8934 9.9459 9.9532 10.5191 10.5196 11.1446 11.1532 11.3025 11.3039 11.4301 11.4407 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 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 = 0.2500 0.3162 0.2836 ( 12124 PWs) bands (ev): -9.2895 -9.2894 -9.2624 -9.2621 -6.6835 -6.6831 -6.6500 -6.6487 -6.5756 -6.5733 -6.5273 -6.5259 -6.4680 -6.4662 -6.4489 -6.4464 -2.5139 -2.5120 -2.4129 -2.4108 0.3448 0.3473 0.3858 0.3894 0.5142 0.5163 0.5322 0.5355 0.6039 0.6116 0.6642 0.6748 1.7960 1.8272 1.8679 1.8988 1.9457 1.9877 2.0286 2.0578 2.1132 2.1675 2.2080 2.2242 2.2712 2.2897 2.3212 2.3352 2.3639 2.3794 2.3991 2.4260 2.4849 2.5013 2.5489 2.5582 2.6062 2.6434 2.6566 2.6877 2.7758 2.8392 2.8734 2.9195 3.0705 3.1083 3.1368 3.1707 3.1976 3.2140 3.2539 3.2785 3.3039 3.3269 3.3611 3.3952 3.4159 3.4241 3.4767 3.4896 3.5288 3.5549 3.5685 3.5889 3.6056 3.6278 3.6634 3.6831 3.8850 3.9702 3.9900 4.0096 4.0705 4.1242 4.2732 4.3272 4.3549 4.3916 4.4675 4.4984 4.6683 4.6865 4.7366 4.7703 4.9052 4.9447 5.0741 5.1119 5.1431 5.2052 5.2885 5.3112 5.4709 5.4885 5.5131 5.5244 5.7808 5.8044 5.9056 5.9538 6.1189 6.1478 6.1986 6.2447 8.8147 8.8270 9.0691 9.0783 9.3394 9.3482 9.6008 9.6045 9.7478 9.7526 9.8420 9.8554 9.9579 9.9626 10.2644 10.2678 10.5815 10.5918 11.1051 11.1131 11.2675 11.2841 11.3800 11.3953 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 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 =-0.5000 0.0000 0.0000 ( 12098 PWs) bands (ev): -9.2800 -9.2800 -9.2800 -9.2800 -6.5976 -6.5976 -6.5976 -6.5976 -6.5554 -6.5554 -6.5554 -6.5554 -6.5013 -6.5013 -6.5013 -6.5013 -2.5030 -2.5030 -2.5030 -2.5030 0.3310 0.3310 0.3310 0.3310 0.5702 0.5702 0.5702 0.5702 0.5879 0.5879 0.5879 0.5879 1.9173 1.9173 1.9173 1.9173 1.9792 1.9792 1.9792 1.9792 2.1370 2.1370 2.1370 2.1370 2.2491 2.2491 2.2491 2.2491 2.3473 2.3473 2.3473 2.3473 2.5137 2.5137 2.5137 2.5137 2.6600 2.6600 2.6600 2.6600 2.7736 2.7736 2.7736 2.7736 3.0768 3.0768 3.0768 3.0768 3.3356 3.3356 3.3356 3.3356 3.3913 3.3913 3.3913 3.3913 3.4666 3.4666 3.4666 3.4666 3.6181 3.6181 3.6181 3.6181 3.7592 3.7592 3.7592 3.7592 3.9428 3.9428 3.9428 3.9428 4.0696 4.0696 4.0696 4.0696 4.2847 4.2847 4.2847 4.2847 4.6694 4.6694 4.6694 4.6694 5.1521 5.1521 5.1521 5.1521 5.4749 5.4749 5.4749 5.4749 5.6160 5.6160 5.6160 5.6160 6.1067 6.1067 6.1067 6.1067 6.3173 6.3173 6.3173 6.3173 8.4240 8.4240 8.4240 8.4240 9.1817 9.1817 9.1817 9.1817 9.5813 9.5813 9.5813 9.5813 10.2535 10.2535 10.2535 10.2535 10.9134 10.9134 10.9134 10.9134 11.2990 11.2990 11.2990 11.2990 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 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 =-0.5000 0.0000 0.2836 ( 12132 PWs) bands (ev): -9.2741 -9.2741 -9.2739 -9.2739 -6.6603 -6.6603 -6.6589 -6.6589 -6.5562 -6.5562 -6.5518 -6.5518 -6.4632 -6.4632 -6.4579 -6.4579 -2.4745 -2.4745 -2.4729 -2.4729 0.3007 0.3007 0.3083 0.3083 0.5826 0.5826 0.5977 0.5977 0.6589 0.6589 0.6725 0.6725 1.8857 1.8857 1.9278 1.9278 1.9682 1.9682 1.9871 1.9871 2.0886 2.0886 2.1429 2.1429 2.2180 2.2180 2.2610 2.2610 2.3827 2.3827 2.4202 2.4202 2.5083 2.5083 2.5553 2.5553 2.6063 2.6063 2.6442 2.6442 2.7554 2.7554 2.8369 2.8369 3.0484 3.0484 3.1531 3.1531 3.2028 3.2028 3.3116 3.3116 3.3578 3.3578 3.4270 3.4270 3.4951 3.4951 3.5196 3.5196 3.5381 3.5381 3.5956 3.5956 3.6440 3.6440 3.7280 3.7280 3.8841 3.8841 3.9627 3.9627 4.0782 4.0782 4.1557 4.1557 4.4538 4.4538 4.4829 4.4829 4.6616 4.6616 4.7074 4.7074 4.9092 4.9092 4.9751 4.9751 5.3103 5.3103 5.3395 5.3395 5.6244 5.6244 5.6559 5.6559 5.8351 5.8351 5.8651 5.8651 6.1928 6.1928 6.2394 6.2394 8.8750 8.8750 8.8821 8.8821 9.1983 9.1983 9.2043 9.2043 9.8655 9.8655 9.8776 9.8776 10.6192 10.6192 10.6455 10.6455 10.8983 10.8983 10.9137 10.9137 11.4315 11.4315 11.4431 11.4431 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 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 =-0.5000 0.3162 0.0000 ( 12146 PWs) bands (ev): -9.2683 -9.2683 -9.2681 -9.2681 -6.6548 -6.6548 -6.6544 -6.6544 -6.5520 -6.5520 -6.5519 -6.5519 -6.4839 -6.4839 -6.4836 -6.4836 -2.4537 -2.4537 -2.4531 -2.4531 0.3448 0.3448 0.3471 0.3471 0.4869 0.4869 0.4888 0.4888 0.6509 0.6509 0.6533 0.6533 1.8436 1.8436 1.8721 1.8721 1.9319 1.9319 1.9427 1.9427 2.0280 2.0280 2.0451 2.0451 2.3122 2.3122 2.3166 2.3166 2.4015 2.4015 2.4411 2.4411 2.5042 2.5042 2.5261 2.5261 2.6239 2.6239 2.6472 2.6472 2.8514 2.8514 2.9053 2.9053 3.0699 3.0699 3.1136 3.1136 3.2535 3.2535 3.2991 3.2991 3.3939 3.3939 3.4159 3.4159 3.4709 3.4709 3.4801 3.4801 3.6071 3.6071 3.6128 3.6128 3.7399 3.7399 3.7440 3.7440 3.9689 3.9689 3.9805 3.9805 4.1734 4.1734 4.2113 4.2113 4.2923 4.2923 4.3087 4.3087 4.6539 4.6539 4.6614 4.6614 5.1508 5.1508 5.1720 5.1720 5.2562 5.2562 5.2597 5.2597 5.7920 5.7920 5.7947 5.7947 5.9482 5.9482 5.9555 5.9555 6.2516 6.2516 6.2701 6.2701 8.6299 8.6299 8.6319 8.6319 9.0976 9.0976 9.1016 9.1016 9.7530 9.7530 9.7574 9.7574 10.0789 10.0789 10.0817 10.0817 10.8110 10.8110 10.8157 10.8157 11.3216 11.3216 11.3233 11.3233 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 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 =-0.5000 0.3162 0.2836 ( 12134 PWs) bands (ev): -9.2629 -9.2629 -9.2626 -9.2626 -6.6421 -6.6421 -6.6407 -6.6407 -6.5873 -6.5873 -6.5855 -6.5855 -6.4870 -6.4870 -6.4839 -6.4839 -2.4178 -2.4178 -2.4150 -2.4150 0.3571 0.3571 0.3654 0.3654 0.4915 0.4915 0.5041 0.5041 0.7006 0.7006 0.7076 0.7076 1.7640 1.7640 1.7961 1.7961 1.9271 1.9271 1.9550 1.9550 2.1271 2.1271 2.1791 2.1791 2.2691 2.2691 2.3319 2.3319 2.4048 2.4048 2.4438 2.4438 2.4891 2.4891 2.5300 2.5300 2.5793 2.5793 2.6283 2.6283 2.8260 2.8260 2.8889 2.8889 3.0890 3.0890 3.1564 3.1564 3.2061 3.2061 3.2884 3.2884 3.3330 3.3330 3.3953 3.3953 3.4553 3.4553 3.4919 3.4919 3.5352 3.5352 3.5939 3.5939 3.6560 3.6560 3.7264 3.7264 3.9438 3.9438 3.9720 3.9720 4.1617 4.1617 4.2351 4.2351 4.3740 4.3740 4.4692 4.4692 4.6758 4.6758 4.7100 4.7100 5.0219 5.0219 5.1186 5.1186 5.2179 5.2179 5.2576 5.2576 5.6168 5.6168 5.6584 5.6584 5.8358 5.8358 5.8789 5.8789 6.0769 6.0769 6.1156 6.1156 8.9903 8.9903 9.0077 9.0077 9.4412 9.4412 9.4541 9.4541 9.8297 9.8297 9.8438 9.8438 10.2721 10.2721 10.2802 10.2802 10.7844 10.7844 10.8015 10.8015 11.2101 11.2101 11.2183 11.2183 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 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 7.0673 ev ! total energy = -701.54054651 Ry Harris-Foulkes estimate = -701.54054651 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -152.34543422 Ry hartree contribution = 165.83747742 Ry xc contribution = -183.94651052 Ry ewald contribution = -531.08607919 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ag3PS4.save init_run : 9.56s CPU 5.33s WALL ( 1 calls) electrons : 207.18s CPU 141.86s WALL ( 1 calls) Called by init_run: wfcinit : 7.92s CPU 4.40s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 160.40s CPU 117.05s WALL ( 12 calls) sum_band : 38.36s CPU 20.28s WALL ( 12 calls) v_of_rho : 0.24s CPU 0.12s WALL ( 12 calls) v_h : 0.06s CPU 0.03s WALL ( 12 calls) v_xc : 0.19s CPU 0.10s WALL ( 12 calls) newd : 8.65s CPU 4.56s WALL ( 12 calls) mix_rho : 0.17s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.25s WALL ( 300 calls) cegterg : 152.33s CPU 112.90s WALL ( 144 calls) Called by sum_band: sum_band:bec : 9.27s CPU 4.71s WALL ( 144 calls) addusdens : 1.55s CPU 0.98s WALL ( 12 calls) Called by *egterg: h_psi : 104.19s CPU 69.53s WALL ( 594 calls) s_psi : 17.13s CPU 12.77s WALL ( 594 calls) g_psi : 0.10s CPU 0.08s WALL ( 438 calls) cdiaghg : 24.14s CPU 22.77s WALL ( 570 calls) cegterg:over : 4.48s CPU 4.50s WALL ( 438 calls) cegterg:upda : 3.77s CPU 3.05s WALL ( 438 calls) cegterg:last : 1.14s CPU 1.13s WALL ( 144 calls) cdiaghg:chol : 1.15s CPU 1.10s WALL ( 570 calls) cdiaghg:inve : 0.84s CPU 0.83s WALL ( 570 calls) cdiaghg:para : 1.70s CPU 1.73s WALL ( 1140 calls) Called by h_psi: h_psi:vloc : 76.39s CPU 50.27s WALL ( 594 calls) h_psi:vnl : 27.63s CPU 19.13s WALL ( 594 calls) add_vuspsi : 15.76s CPU 10.84s WALL ( 594 calls) General routines calbec : 18.48s CPU 11.67s WALL ( 738 calls) fft : 0.73s CPU 0.38s WALL ( 230 calls) fftw : 93.76s CPU 59.34s WALL ( 284340 calls) Parallel routines fft_scatter : 58.30s CPU 38.86s WALL ( 284570 calls) PWSCF : 3m44.21s CPU 2m36.46s WALL This run was terminated on: 12:37:53 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=