Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:35:25 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 33 33 9 1409 1409 201 Max 34 34 10 1416 1416 205 Sum 2389 2389 653 101599 101599 14629 bravais-lattice index = 14 lattice parameter (alat) = 12.4098 a.u. unit-cell volume = 2410.6462 (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)= 12.409831 celldm(2)= 1.061824 celldm(3)= 1.187909 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 1.061824 0.000000 ) a(3) = ( 0.000000 0.000000 1.187909 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.941775 -0.000000 ) b(3) = ( 0.000000 0.000000 0.841815 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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. # 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 S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 1.00) Ag 11.00 107.86820 Ag( 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 ) ( 0.5939546 ) 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 ) ( -0.5939546 ) 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 0.2806051), wk = 0.0555556 k( 3) = ( 0.0000000 0.3139251 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3139251 0.2806051), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2806051), wk = 0.1111111 k( 7) = ( 0.2500000 0.3139251 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3139251 0.2806051), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2806051), wk = 0.0555556 k( 11) = ( -0.5000000 0.3139251 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3139251 0.2806051), 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: 101599 G-vectors FFT dimensions: ( 54, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 362, 148) NL pseudopotentials 1.39 Mb ( 181, 504) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1411) G-vector shells 0.01 Mb ( 722) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.27 Mb ( 362, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.28 Mb ( 504, 2, 148) Arrays for rho mixing 0.40 Mb ( 3240, 8) Initial potential from superposition of free atoms starting charge 123.99690, renormalised to 124.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.85E-04, avg # of iterations = 3.0 total cpu time spent up to now is 29.0 secs total energy = -714.04350573 Ry Harris-Foulkes estimate = -714.36349910 Ry estimated scf accuracy < 0.50311240 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 3.9 total cpu time spent up to now is 42.4 secs total energy = -714.08610457 Ry Harris-Foulkes estimate = -714.36966484 Ry estimated scf accuracy < 0.56395637 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 2.1 total cpu time spent up to now is 52.9 secs total energy = -714.21972298 Ry Harris-Foulkes estimate = -714.24585249 Ry estimated scf accuracy < 0.05799028 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-05, avg # of iterations = 3.0 total cpu time spent up to now is 64.3 secs total energy = -714.23138454 Ry Harris-Foulkes estimate = -714.23347496 Ry estimated scf accuracy < 0.00406477 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 5.5 total cpu time spent up to now is 79.0 secs total energy = -714.23240175 Ry Harris-Foulkes estimate = -714.23318391 Ry estimated scf accuracy < 0.00168452 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 2.2 total cpu time spent up to now is 89.8 secs total energy = -714.23274342 Ry Harris-Foulkes estimate = -714.23280859 Ry estimated scf accuracy < 0.00014173 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 100.2 secs total energy = -714.23277855 Ry Harris-Foulkes estimate = -714.23278022 Ry estimated scf accuracy < 0.00000559 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-09, avg # of iterations = 2.8 total cpu time spent up to now is 111.6 secs total energy = -714.23278026 Ry Harris-Foulkes estimate = -714.23278048 Ry estimated scf accuracy < 0.00000073 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-10, avg # of iterations = 2.8 total cpu time spent up to now is 123.0 secs total energy = -714.23278043 Ry Harris-Foulkes estimate = -714.23278049 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 2.0 total cpu time spent up to now is 133.2 secs total energy = -714.23278046 Ry Harris-Foulkes estimate = -714.23278047 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 2.8 total cpu time spent up to now is 144.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12765 PWs) bands (ev): -9.3572 -9.3572 -9.2150 -9.2150 -6.7807 -6.7807 -6.7672 -6.7672 -6.6998 -6.6998 -6.6637 -6.6637 -6.6214 -6.6214 -6.5912 -6.5912 -3.5332 -3.5332 -3.0909 -3.0909 0.1182 0.1182 0.3390 0.3390 0.4091 0.4091 0.5771 0.5771 0.7347 0.7347 0.7436 0.7436 1.6230 1.6230 1.7093 1.7093 1.7685 1.7685 1.7913 1.7913 1.8947 1.8947 1.9136 1.9136 1.9936 1.9936 2.0064 2.0064 2.0410 2.0410 2.0737 2.0737 2.2156 2.2156 2.2870 2.2870 2.3191 2.3191 2.3877 2.3877 2.4374 2.4374 2.5736 2.5736 2.7487 2.7487 2.8098 2.8098 2.9307 2.9307 2.9722 2.9722 3.0501 3.0501 3.0607 3.0607 3.1285 3.1285 3.1585 3.1585 3.2410 3.2410 3.2841 3.2841 3.3688 3.3688 3.4356 3.4356 3.5578 3.5578 3.6304 3.6304 3.7023 3.7023 3.7842 3.7842 3.9731 3.9731 4.0528 4.0528 4.1897 4.1897 4.2725 4.2725 4.3654 4.3654 4.7797 4.7797 4.8437 4.8437 5.0986 5.0986 5.4283 5.4283 5.6154 5.6154 5.9178 5.9178 5.9899 5.9899 6.1409 6.1409 6.1654 6.1654 6.7846 6.7846 7.6908 7.6908 8.7687 8.7687 8.8432 8.8432 9.0886 9.0886 9.1621 9.1621 9.5872 9.5872 9.9541 9.9541 10.0938 10.0938 10.8714 10.8714 10.8856 10.8856 11.2677 11.2678 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 0.2806 ( 12746 PWs) bands (ev): -9.3179 -9.3178 -9.2462 -9.2462 -6.7942 -6.7895 -6.7375 -6.7355 -6.7045 -6.7019 -6.6799 -6.6785 -6.6508 -6.6465 -6.6141 -6.6111 -3.3893 -3.3882 -3.1685 -3.1677 0.1882 0.1959 0.3001 0.3109 0.4416 0.4580 0.5402 0.5764 0.7060 0.7105 0.7153 0.7196 1.6652 1.6655 1.7031 1.7153 1.7712 1.7929 1.8133 1.8213 1.8377 1.8430 1.8808 1.8887 1.9636 1.9791 1.9987 2.0208 2.0323 2.0763 2.0815 2.1800 2.2693 2.2814 2.2826 2.3381 2.3872 2.4020 2.4061 2.4138 2.4522 2.4641 2.6476 2.6562 2.7381 2.7552 2.8285 2.8361 2.8815 2.9173 2.9187 2.9404 2.9683 3.0140 3.0335 3.0623 3.0950 3.1025 3.1364 3.1677 3.1948 3.2003 3.2600 3.2608 3.3140 3.3371 3.3491 3.3777 3.4568 3.4896 3.5072 3.5136 3.6219 3.6272 3.7395 3.7515 3.9164 4.1012 4.1302 4.2167 4.2587 4.3125 4.3411 4.3682 4.6684 4.7021 4.7155 4.7860 4.8304 4.8506 5.0405 5.0449 5.2459 5.2888 5.3426 5.3745 5.6492 5.6504 5.7101 5.7848 5.8367 5.8370 5.8969 5.8970 7.5460 7.5574 7.8599 7.8684 9.0247 9.0564 9.1249 9.1827 9.3421 9.3686 9.5847 9.5863 9.6415 9.7130 9.7970 9.8065 9.9022 9.9119 10.3772 10.3773 11.0867 11.0981 11.1429 11.1658 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 0.3139-0.0000 ( 12694 PWs) bands (ev): -9.3151 -9.3150 -9.2357 -9.2351 -6.8481 -6.8450 -6.7690 -6.7686 -6.6974 -6.6871 -6.6638 -6.6483 -6.6266 -6.6253 -6.6111 -6.6104 -3.3928 -3.3924 -3.1583 -3.1565 0.1806 0.1903 0.3309 0.3597 0.4590 0.5071 0.5581 0.5599 0.5917 0.6237 0.7751 0.7822 1.6321 1.6555 1.6606 1.6953 1.7556 1.7581 1.7721 1.8234 1.8506 1.8532 1.8818 1.9142 1.9353 1.9795 1.9866 1.9999 2.0506 2.0561 2.0950 2.1041 2.1506 2.1661 2.2192 2.2359 2.2643 2.2859 2.3327 2.3812 2.4537 2.5004 2.5630 2.6546 2.7255 2.7505 2.7619 2.8480 2.8953 2.9189 2.9559 3.0038 3.0248 3.0436 3.0787 3.0813 3.1232 3.1246 3.1425 3.1875 3.1921 3.2150 3.2543 3.2853 3.3428 3.3492 3.4101 3.4379 3.4831 3.4966 3.5912 3.6208 3.8633 3.8711 3.9436 3.9503 4.0463 4.0713 4.1403 4.1680 4.2309 4.2556 4.3440 4.3569 4.6673 4.6761 4.9697 4.9726 5.0120 5.0283 5.0740 5.0873 5.1481 5.1930 5.2136 5.2196 5.6629 5.6656 5.7099 5.7310 5.8888 5.9161 6.0310 6.0559 7.5445 7.5550 7.7524 7.7587 8.6309 8.6934 9.0137 9.0922 9.1011 9.1425 9.3038 9.3119 9.4773 9.5234 9.9873 9.9912 10.0891 10.1116 10.3410 10.3457 10.7123 10.7497 10.8422 10.8554 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 0.3139 0.2806 ( 12723 PWs) bands (ev): -9.2897 -9.2897 -9.2497 -9.2494 -6.8569 -6.8542 -6.8174 -6.8138 -6.6974 -6.6810 -6.6505 -6.6429 -6.6276 -6.6242 -6.6169 -6.6107 -3.2998 -3.2993 -3.1830 -3.1815 0.2351 0.2459 0.3192 0.3247 0.5064 0.5261 0.5552 0.5677 0.6354 0.6631 0.6897 0.7061 1.6543 1.6612 1.6659 1.6957 1.7445 1.7650 1.7814 1.8072 1.8151 1.8679 1.8815 1.9122 1.9175 1.9579 1.9933 2.0253 2.0412 2.0709 2.0992 2.1068 2.2129 2.2216 2.2527 2.2927 2.3526 2.3858 2.4009 2.4959 2.5213 2.5534 2.5709 2.6093 2.7313 2.7554 2.7995 2.8087 2.8311 2.8670 2.8820 2.9325 3.0144 3.0418 3.0473 3.0771 3.0998 3.1289 3.1389 3.1624 3.1867 3.2082 3.2163 3.2528 3.2782 3.2983 3.3182 3.3348 3.4716 3.5017 3.5358 3.6346 3.6651 3.7301 3.8967 3.9360 4.0324 4.0832 4.1602 4.2014 4.2209 4.2791 4.4170 4.4727 4.6316 4.6510 4.8144 4.8606 4.8711 4.9132 5.0549 5.0710 5.2478 5.2914 5.3353 5.3734 5.5560 5.6115 5.6208 5.6583 5.7266 5.7416 5.8202 5.8453 7.7588 7.7686 7.9084 7.9233 8.7900 8.8334 9.0566 9.0585 9.5306 9.5444 9.5849 9.6184 9.7381 9.7632 9.8713 9.9291 10.1793 10.2008 10.3657 10.3710 10.7235 10.7361 10.9520 10.9556 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 ( 12697 PWs) bands (ev): -9.3226 -9.3226 -9.2203 -9.2203 -6.7872 -6.7872 -6.7519 -6.7519 -6.7028 -6.7028 -6.6871 -6.6871 -6.6492 -6.6492 -6.6366 -6.6366 -3.4330 -3.4330 -3.1161 -3.1161 0.2556 0.2556 0.3436 0.3436 0.4260 0.4260 0.5751 0.5751 0.6523 0.6523 0.6601 0.6601 1.6533 1.6533 1.6959 1.6959 1.7621 1.7621 1.7836 1.7836 1.8314 1.8314 1.8919 1.8919 1.9576 1.9576 2.0093 2.0093 2.0558 2.0558 2.1139 2.1139 2.1516 2.1516 2.1885 2.1885 2.2268 2.2268 2.3410 2.3410 2.4034 2.4034 2.5271 2.5271 2.7764 2.7764 2.8551 2.8551 2.9258 2.9258 3.0140 3.0140 3.0404 3.0404 3.0965 3.0965 3.1046 3.1046 3.2227 3.2227 3.2727 3.2727 3.3023 3.3023 3.3683 3.3683 3.4463 3.4463 3.5232 3.5232 3.6690 3.6690 3.7536 3.7536 3.8164 3.8164 3.9031 3.9031 4.1403 4.1403 4.2946 4.2946 4.4804 4.4804 4.5732 4.5732 4.8680 4.8680 5.0284 5.0284 5.0772 5.0772 5.2936 5.2936 5.4681 5.4681 5.7454 5.7454 5.7886 5.7886 6.0692 6.0692 6.1057 6.1057 7.2978 7.2978 7.4624 7.4624 8.7708 8.7708 8.8542 8.8542 8.9931 8.9931 9.2829 9.2829 9.7408 9.7408 9.8452 9.8452 10.0054 10.0054 10.8634 10.8634 11.1063 11.1063 11.2126 11.2127 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 0.2806 ( 12710 PWs) bands (ev): -9.2921 -9.2921 -9.2405 -9.2405 -6.8200 -6.8152 -6.7625 -6.7587 -6.7252 -6.7251 -6.6784 -6.6762 -6.6550 -6.6505 -6.6269 -6.6254 -3.3239 -3.3233 -3.1654 -3.1651 0.2781 0.2806 0.3418 0.3538 0.4494 0.4662 0.5650 0.5731 0.6434 0.6450 0.6853 0.6925 1.6288 1.6482 1.6856 1.6952 1.7439 1.7882 1.7905 1.8171 1.8295 1.8428 1.9011 1.9200 1.9401 1.9671 1.9841 1.9987 2.0216 2.0576 2.0672 2.1010 2.1626 2.1893 2.2069 2.2623 2.2735 2.2903 2.3635 2.3692 2.4361 2.4362 2.4974 2.5266 2.7776 2.7858 2.8389 2.8574 2.9056 2.9381 2.9728 3.0052 3.0307 3.0355 3.0782 3.0908 3.1223 3.1284 3.1636 3.2184 3.2261 3.2307 3.2464 3.2619 3.3372 3.3378 3.3693 3.3729 3.4687 3.4901 3.5241 3.5694 3.7858 3.8240 3.8722 3.9163 4.0434 4.1057 4.2698 4.2796 4.3805 4.3842 4.4163 4.4201 4.6341 4.6410 4.6999 4.7308 4.8888 4.8973 5.0774 5.1235 5.1909 5.1984 5.3009 5.3234 5.5499 5.5528 5.6418 5.6472 5.7656 5.7853 5.8414 5.8554 7.7370 7.7382 7.7695 7.7731 9.0308 9.0891 9.0895 9.1037 9.3260 9.3736 9.4149 9.4245 9.7453 9.7996 9.8390 9.8518 10.1854 10.2234 10.6408 10.6418 11.2091 11.2200 11.2706 11.2891 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 0.3139-0.0000 ( 12700 PWs) bands (ev): -9.2885 -9.2885 -9.2314 -9.2309 -6.8387 -6.8352 -6.7506 -6.7491 -6.7420 -6.7391 -6.6910 -6.6874 -6.6433 -6.6427 -6.6326 -6.6302 -3.3199 -3.3196 -3.1518 -3.1501 0.2965 0.3117 0.3440 0.3654 0.4912 0.4938 0.4993 0.5186 0.6004 0.6240 0.6537 0.6648 1.6166 1.6296 1.6381 1.6863 1.7092 1.7239 1.7395 1.7963 1.8116 1.8276 1.8591 1.8745 1.9167 1.9450 1.9958 2.0164 2.0512 2.0598 2.0989 2.1110 2.1584 2.1640 2.1786 2.1903 2.2260 2.2536 2.2987 2.3467 2.4584 2.5209 2.5826 2.6162 2.7295 2.7837 2.8432 2.8599 2.8797 2.9014 2.9855 2.9965 3.0166 3.0546 3.0886 3.1163 3.1295 3.1549 3.1807 3.1953 3.2542 3.2583 3.2795 3.2953 3.3303 3.3350 3.4537 3.4589 3.5201 3.5961 3.6325 3.6642 3.8135 3.8522 3.9194 3.9320 4.0491 4.0910 4.1108 4.1138 4.3987 4.4288 4.5595 4.5655 4.6496 4.6502 4.8082 4.8622 5.0139 5.0267 5.0747 5.0892 5.2751 5.2932 5.3234 5.3376 5.6348 5.6373 5.6599 5.6781 5.8160 5.8176 5.9780 6.0086 7.5323 7.5372 7.6646 7.6669 8.6375 8.6490 9.0021 9.0027 9.2296 9.2365 9.3753 9.3883 9.4291 9.4308 9.5701 9.5711 10.1180 10.1234 10.8340 10.8576 11.0040 11.0061 11.0977 11.0987 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 0.3139 0.2806 ( 12701 PWs) bands (ev): -9.2686 -9.2685 -9.2398 -9.2395 -6.8320 -6.8280 -6.7970 -6.7922 -6.7479 -6.7392 -6.6804 -6.6774 -6.6616 -6.6591 -6.6348 -6.6271 -3.2447 -3.2431 -3.1607 -3.1587 0.3283 0.3395 0.3640 0.3871 0.4880 0.5131 0.5301 0.5549 0.5941 0.6147 0.6575 0.6811 1.5592 1.5912 1.6259 1.6619 1.6883 1.7414 1.7682 1.7926 1.8261 1.8723 1.9099 1.9302 1.9530 1.9644 1.9934 2.0151 2.0430 2.0549 2.0756 2.0961 2.1497 2.1605 2.1986 2.2131 2.2788 2.3123 2.3234 2.3502 2.4495 2.5243 2.5532 2.5820 2.7609 2.8002 2.8321 2.8701 2.8952 2.9098 2.9401 2.9749 3.0040 3.0109 3.0555 3.0896 3.1009 3.1163 3.1602 3.1795 3.2098 3.2294 3.2533 3.2676 3.2830 3.3048 3.3423 3.3704 3.6042 3.6782 3.6900 3.7221 3.7618 3.8228 3.9569 4.0081 4.0551 4.0982 4.1596 4.1806 4.3688 4.4065 4.4407 4.4730 4.6168 4.6411 4.7769 4.8063 4.9006 4.9738 5.0523 5.0780 5.1751 5.2106 5.2366 5.2561 5.4868 5.5108 5.6206 5.6654 5.7372 5.7531 5.7872 5.8368 7.7333 7.7403 7.9061 7.9182 8.9262 8.9407 9.0946 9.1424 9.4172 9.4401 9.4685 9.4921 9.5927 9.6144 9.8011 9.8195 10.2867 10.2989 10.8034 10.8202 10.9153 10.9306 11.0675 11.0814 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 ( 12646 PWs) bands (ev): -9.2565 -9.2565 -9.2565 -9.2565 -6.7820 -6.7820 -6.7820 -6.7820 -6.6940 -6.6940 -6.6940 -6.6940 -6.6757 -6.6757 -6.6757 -6.6757 -3.2392 -3.2392 -3.2392 -3.2392 0.3237 0.3237 0.3237 0.3237 0.5464 0.5464 0.5464 0.5464 0.5995 0.5995 0.5995 0.5995 1.6797 1.6797 1.6797 1.6797 1.7473 1.7473 1.7473 1.7473 1.8266 1.8266 1.8266 1.8266 1.9429 1.9429 1.9429 1.9429 2.0547 2.0547 2.0547 2.0547 2.1717 2.1717 2.1717 2.1717 2.2957 2.2957 2.2957 2.2957 2.4591 2.4591 2.4591 2.4591 2.7581 2.7581 2.7581 2.7581 3.0106 3.0106 3.0106 3.0106 3.0876 3.0876 3.0876 3.0876 3.1571 3.1571 3.1571 3.1571 3.2765 3.2765 3.2765 3.2765 3.4165 3.4165 3.4165 3.4165 3.6531 3.6531 3.6531 3.6531 3.7730 3.7730 3.7730 3.7730 4.0119 4.0119 4.0119 4.0119 4.4132 4.4132 4.4132 4.4132 4.8711 4.8711 4.8711 4.8711 5.2209 5.2209 5.2209 5.2209 5.2656 5.2656 5.2656 5.2656 5.7891 5.7891 5.7891 5.7891 5.9955 5.9955 5.9955 5.9955 7.3816 7.3816 7.3816 7.3816 8.8137 8.8137 8.8137 8.8137 9.1796 9.1796 9.1796 9.1796 9.8087 9.8087 9.8087 9.8087 10.5183 10.5183 10.5183 10.5183 11.1131 11.1131 11.1131 11.1131 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 0.2806 ( 12658 PWs) bands (ev): -9.2502 -9.2502 -9.2500 -9.2500 -6.8364 -6.8364 -6.8333 -6.8333 -6.7012 -6.7012 -6.6882 -6.6882 -6.6496 -6.6496 -6.6367 -6.6367 -3.2129 -3.2129 -3.2115 -3.2115 0.2766 0.2766 0.3207 0.3207 0.5436 0.5436 0.6118 0.6118 0.6447 0.6447 0.6859 0.6859 1.6377 1.6377 1.6811 1.6811 1.7245 1.7245 1.7529 1.7529 1.8060 1.8060 1.8554 1.8554 1.9066 1.9066 1.9624 1.9624 2.0399 2.0399 2.0804 2.0804 2.1717 2.1717 2.2182 2.2182 2.2949 2.2949 2.3179 2.3179 2.4195 2.4195 2.4784 2.4784 2.7467 2.7467 2.8300 2.8300 2.8976 2.8976 3.0067 3.0067 3.0503 3.0503 3.1223 3.1223 3.1745 3.1745 3.2045 3.2045 3.2180 3.2180 3.2664 3.2664 3.3176 3.3176 3.3993 3.3993 3.5923 3.5923 3.6776 3.6776 3.8062 3.8062 3.8667 3.8667 4.1372 4.1372 4.1656 4.1656 4.4101 4.4101 4.4588 4.4588 4.6634 4.6634 4.7239 4.7239 5.0374 5.0374 5.0645 5.0645 5.3417 5.3417 5.3742 5.3742 5.4466 5.4466 5.4786 5.4786 5.8128 5.8128 5.8670 5.8670 7.7802 7.7802 7.7868 7.7868 8.8691 8.8691 8.9101 8.9101 9.4395 9.4395 9.4478 9.4478 10.0635 10.0635 10.0962 10.0962 10.5336 10.5336 10.5425 10.5425 11.1185 11.1185 11.1297 11.1297 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 0.3139 0.0000 ( 12692 PWs) bands (ev): -9.2441 -9.2441 -9.2439 -9.2439 -6.8226 -6.8226 -6.8207 -6.8207 -6.6921 -6.6921 -6.6909 -6.6909 -6.6777 -6.6777 -6.6762 -6.6762 -3.1975 -3.1975 -3.1969 -3.1969 0.3325 0.3325 0.3329 0.3329 0.4765 0.4765 0.4765 0.4765 0.6704 0.6704 0.6711 0.6711 1.6106 1.6106 1.6330 1.6330 1.6858 1.6858 1.7052 1.7052 1.7664 1.7664 1.7866 1.7866 1.9798 1.9798 1.9822 1.9822 2.0699 2.0699 2.1028 2.1028 2.1814 2.1814 2.1851 2.1851 2.2587 2.2587 2.2875 2.2875 2.5322 2.5322 2.5817 2.5817 2.7648 2.7648 2.7972 2.7972 2.9302 2.9302 2.9825 2.9825 3.0833 3.0833 3.0849 3.0849 3.1517 3.1517 3.1586 3.1586 3.2870 3.2870 3.2940 3.2940 3.4132 3.4132 3.4155 3.4155 3.6442 3.6442 3.6666 3.6666 3.9208 3.9208 3.9498 3.9498 4.0338 4.0338 4.0439 4.0439 4.3964 4.3964 4.3994 4.3994 4.9060 4.9060 4.9319 4.9319 5.0176 5.0176 5.0213 5.0213 5.4291 5.4291 5.4337 5.4337 5.5653 5.5653 5.5735 5.5735 5.8773 5.8773 5.8964 5.8964 7.6119 7.6119 7.6125 7.6125 8.7334 8.7334 8.7338 8.7338 9.3555 9.3555 9.3603 9.3603 9.5955 9.5955 9.5967 9.5967 10.4317 10.4317 10.4443 10.4443 11.1594 11.1594 11.1597 11.1597 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 0.3139 0.2806 ( 12704 PWs) bands (ev): -9.2384 -9.2384 -9.2381 -9.2381 -6.8101 -6.8101 -6.8051 -6.8051 -6.7347 -6.7347 -6.7266 -6.7266 -6.6804 -6.6804 -6.6715 -6.6715 -3.1653 -3.1653 -3.1629 -3.1629 0.3216 0.3216 0.3701 0.3701 0.4650 0.4650 0.5254 0.5254 0.7115 0.7115 0.7243 0.7243 1.5401 1.5401 1.5740 1.5740 1.6816 1.6816 1.7116 1.7116 1.8375 1.8375 1.8968 1.8968 1.9490 1.9490 1.9986 1.9986 2.0515 2.0515 2.1094 2.1094 2.1519 2.1519 2.1877 2.1877 2.2471 2.2471 2.2836 2.2836 2.5124 2.5124 2.5702 2.5702 2.7732 2.7732 2.8346 2.8346 2.9041 2.9041 2.9783 2.9783 3.0273 3.0273 3.0840 3.0840 3.1400 3.1400 3.1709 3.1709 3.2189 3.2189 3.2734 3.2734 3.3362 3.3362 3.4155 3.4155 3.6208 3.6208 3.6527 3.6527 3.8968 3.8968 3.9892 3.9892 4.0914 4.0914 4.1969 4.1969 4.4111 4.4111 4.4528 4.4528 4.7617 4.7617 4.8486 4.8486 4.9960 4.9960 5.0345 5.0345 5.2583 5.2583 5.2988 5.2988 5.4598 5.4598 5.5079 5.5079 5.6876 5.6876 5.7334 5.7334 7.8637 7.8637 7.8792 7.8792 9.0578 9.0578 9.1189 9.1189 9.3618 9.3618 9.4175 9.4175 9.7872 9.7872 9.8027 9.8027 10.4835 10.4835 10.4971 10.4971 10.9566 10.9566 10.9693 10.9693 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 6.4645 ev ! total energy = -714.23278047 Ry Harris-Foulkes estimate = -714.23278047 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.60282365 Ry hartree contribution = 170.67412028 Ry xc contribution = -197.91843464 Ry ewald contribution = -522.38564247 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ag3AsS4.save init_run : 8.86s CPU 5.09s WALL ( 1 calls) electrons : 200.04s CPU 136.52s WALL ( 1 calls) Called by init_run: wfcinit : 7.24s CPU 4.18s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 156.09s CPU 113.05s WALL ( 12 calls) sum_band : 36.87s CPU 19.53s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.10s CPU 0.05s WALL ( 12 calls) newd : 7.50s CPU 4.11s WALL ( 12 calls) mix_rho : 0.18s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.25s WALL ( 300 calls) cegterg : 148.34s CPU 109.03s WALL ( 144 calls) Called by sum_band: sum_band:bec : 8.18s CPU 4.15s WALL ( 144 calls) addusdens : 1.13s CPU 0.74s WALL ( 12 calls) Called by *egterg: h_psi : 102.52s CPU 68.09s WALL ( 577 calls) s_psi : 14.33s CPU 10.75s WALL ( 577 calls) g_psi : 0.13s CPU 0.09s WALL ( 421 calls) cdiaghg : 23.37s CPU 21.92s WALL ( 553 calls) cegterg:over : 4.53s CPU 4.56s WALL ( 421 calls) cegterg:upda : 3.91s CPU 3.13s WALL ( 421 calls) cegterg:last : 1.19s CPU 1.17s WALL ( 144 calls) cdiaghg:chol : 1.08s CPU 1.06s WALL ( 553 calls) cdiaghg:inve : 0.88s CPU 0.80s WALL ( 553 calls) cdiaghg:para : 1.69s CPU 1.63s WALL ( 1106 calls) Called by h_psi: h_psi:vloc : 76.80s CPU 50.17s WALL ( 577 calls) h_psi:vnl : 25.55s CPU 17.80s WALL ( 577 calls) add_vuspsi : 14.59s CPU 10.05s WALL ( 577 calls) General routines calbec : 17.15s CPU 10.91s WALL ( 721 calls) fft : 0.47s CPU 0.26s WALL ( 230 calls) fftw : 94.69s CPU 59.51s WALL ( 283252 calls) Parallel routines fft_scatter : 58.67s CPU 38.97s WALL ( 283482 calls) PWSCF : 3m35.83s CPU 2m30.39s WALL This run was terminated on: 12:37:55 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=