Program PWSCF v.5.4.0 starts on 10Feb2017 at 20:47:42 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 53 30 8 1535 669 103 Max 54 31 9 1538 679 109 Sum 1915 1111 313 55345 24309 3839 bravais-lattice index = 14 lattice parameter (alat) = 9.2468 a.u. unit-cell volume = 559.0553 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 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)= 9.246767 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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) Cl 7.00 35.45300 Cl( 1.00) Ag 11.00 107.86820 Ag( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 55345 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 24309 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 178, 50) NL pseudopotentials 0.17 Mb ( 89, 124) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1536) G-vector shells 0.00 Mb ( 420) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 178, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.19 Mb ( 124, 2, 50) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 41.99959, renormalised to 42.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 3.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 10.3 secs total energy = -246.85458106 Ry Harris-Foulkes estimate = -248.21798184 Ry estimated scf accuracy < 1.77722313 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-03, avg # of iterations = 4.0 total cpu time spent up to now is 17.8 secs total energy = -247.03243504 Ry Harris-Foulkes estimate = -248.76148070 Ry estimated scf accuracy < 4.08587681 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-03, avg # of iterations = 4.0 total cpu time spent up to now is 23.4 secs total energy = -247.76358596 Ry Harris-Foulkes estimate = -247.77115005 Ry estimated scf accuracy < 0.01593050 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-05, avg # of iterations = 5.6 total cpu time spent up to now is 31.1 secs total energy = -247.81068555 Ry Harris-Foulkes estimate = -247.81407158 Ry estimated scf accuracy < 0.00913430 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 4.2 total cpu time spent up to now is 35.8 secs total energy = -247.81107684 Ry Harris-Foulkes estimate = -247.81141311 Ry estimated scf accuracy < 0.00111391 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 2.65E-06, avg # of iterations = 6.2 total cpu time spent up to now is 43.8 secs total energy = -247.81176798 Ry Harris-Foulkes estimate = -247.81180006 Ry estimated scf accuracy < 0.00007467 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 2.3 total cpu time spent up to now is 47.8 secs total energy = -247.81177526 Ry Harris-Foulkes estimate = -247.81177778 Ry estimated scf accuracy < 0.00000635 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 4.1 total cpu time spent up to now is 56.5 secs total energy = -247.81178245 Ry Harris-Foulkes estimate = -247.81178395 Ry estimated scf accuracy < 0.00000439 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 60.4 secs total energy = -247.81178221 Ry Harris-Foulkes estimate = -247.81178275 Ry estimated scf accuracy < 0.00000108 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 3.1 total cpu time spent up to now is 66.6 secs total energy = -247.81178287 Ry Harris-Foulkes estimate = -247.81178305 Ry estimated scf accuracy < 0.00000067 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 1.0 total cpu time spent up to now is 70.4 secs total energy = -247.81178282 Ry Harris-Foulkes estimate = -247.81178290 Ry estimated scf accuracy < 0.00000024 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 75.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -21.2457 -21.2457 -15.2400 -15.2400 -15.2128 -15.2128 -15.2128 -15.2128 -7.8826 -7.8826 -3.2734 -3.2734 -3.2302 -3.2302 -3.2302 -3.2302 0.4185 0.4185 0.4185 0.4185 2.0721 2.0721 2.0786 2.0786 2.0786 2.0786 3.0135 3.0135 3.0135 3.0135 3.4198 3.4198 3.6897 3.6897 3.6897 3.6897 4.0519 4.0519 4.0721 4.0721 4.0721 4.0721 6.5029 6.5029 8.0159 8.0159 9.7209 9.7210 9.8172 9.8172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3041 PWs) bands (ev): -21.2285 -21.2285 -15.3135 -15.3135 -15.2335 -15.2335 -15.2174 -15.2174 -7.6229 -7.6229 -3.3082 -3.3082 -3.1676 -3.1676 -3.1418 -3.1414 0.4929 0.4953 0.4953 0.4955 1.5215 1.5215 1.9754 1.9894 1.9894 2.0073 2.8628 2.8940 2.8940 2.9680 3.2790 3.2790 3.5402 3.6003 3.6584 3.6584 3.9857 3.9857 3.9886 3.9994 4.0690 4.0690 6.9044 6.9044 8.3415 8.3415 9.9099 9.9099 10.0395 10.0399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3028 PWs) bands (ev): -21.1935 -21.1935 -15.4838 -15.4838 -15.2442 -15.2442 -15.2267 -15.2267 -7.0500 -7.0500 -3.4551 -3.4551 -2.9809 -2.9809 -2.9524 -2.9519 0.5280 0.5280 0.7225 0.7231 0.7246 0.7246 1.6714 1.7040 1.7040 1.7040 2.6098 2.6098 2.6274 2.7069 3.0945 3.0945 3.3943 3.4099 3.5874 3.5874 3.8821 3.9133 3.9167 3.9167 4.0738 4.0738 7.6485 7.6485 8.8301 8.8301 10.4004 10.4004 10.5562 10.5562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3040 PWs) bands (ev): -21.1756 -21.1756 -15.5662 -15.5662 -15.2490 -15.2490 -15.2313 -15.2313 -6.7209 -6.7209 -3.5558 -3.5558 -2.8796 -2.8796 -2.8502 -2.8502 0.0647 0.0647 0.9769 0.9769 0.9896 0.9896 1.3476 1.3476 1.3910 1.3910 2.4566 2.4566 2.5402 2.5402 3.0401 3.0401 3.3524 3.3524 3.5582 3.5582 3.8625 3.8625 3.8960 3.8960 4.0764 4.0764 8.0020 8.0020 9.1177 9.1177 10.8068 10.8068 10.8562 10.8562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3041 PWs) bands (ev): -21.2285 -21.2285 -15.3135 -15.3135 -15.2335 -15.2335 -15.2174 -15.2174 -7.6229 -7.6229 -3.3082 -3.3082 -3.1676 -3.1676 -3.1418 -3.1414 0.4929 0.4953 0.4953 0.4955 1.5215 1.5215 1.9754 1.9894 1.9894 2.0073 2.8628 2.8940 2.8940 2.9680 3.2790 3.2790 3.5402 3.6003 3.6584 3.6584 3.9857 3.9857 3.9886 3.9994 4.0690 4.0690 6.9044 6.9044 8.3415 8.3415 9.9099 9.9099 10.0395 10.0395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3010 PWs) bands (ev): -21.2228 -21.2228 -15.3360 -15.3360 -15.2385 -15.2385 -15.2220 -15.2220 -7.5310 -7.5310 -3.4265 -3.4265 -3.0918 -3.0918 -3.0632 -3.0632 0.4513 0.4513 0.5634 0.5634 1.5062 1.5062 1.8734 1.8734 1.8873 1.8873 2.8631 2.8631 2.9395 2.9395 3.2706 3.2706 3.5302 3.5302 3.6421 3.6421 3.8666 3.8666 4.0124 4.0124 4.0350 4.0350 7.0385 7.0385 8.4988 8.4988 9.9235 9.9235 10.1251 10.1251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3023 PWs) bands (ev): -21.1938 -21.1938 -15.4777 -15.4688 -15.2540 -15.2441 -15.2316 -15.2314 -7.0382 -7.0369 -3.6390 -3.6239 -2.9132 -2.8965 -2.8743 -2.8742 0.5164 0.5164 0.7378 0.7400 0.7770 0.7794 1.5831 1.5920 1.7576 1.7859 2.6531 2.6878 2.7663 2.7744 3.0866 3.1453 3.3615 3.3836 3.5674 3.5802 3.7452 3.7544 3.9003 3.9160 3.9805 3.9964 7.6821 7.6833 9.0107 9.0161 10.2226 10.2270 10.5580 10.5617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3045 PWs) bands (ev): -21.1700 -21.1700 -15.5864 -15.5746 -15.2642 -15.2490 -15.2398 -15.2377 -6.5674 -6.5654 -3.8376 -3.8124 -2.7842 -2.7728 -2.7329 -2.7156 0.0993 0.1000 0.8045 0.8069 0.9644 0.9701 1.3615 1.3730 1.5498 1.5524 2.3848 2.4435 2.5347 2.5370 2.9530 3.0714 3.3174 3.3211 3.4998 3.5277 3.7428 3.7436 3.8065 3.8184 3.9593 3.9711 8.2180 8.2185 9.3819 9.3849 10.7211 10.7316 10.9081 10.9126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3041 PWs) bands (ev): -21.1759 -21.1759 -15.5612 -15.5482 -15.2643 -15.2466 -15.2375 -15.2343 -6.6959 -6.6937 -3.7485 -3.7219 -2.8665 -2.8620 -2.7588 -2.7339 0.1995 0.2015 0.7302 0.7309 0.9856 0.9918 1.3773 1.3857 1.7020 1.7186 2.3958 2.4934 2.5206 2.5637 2.9596 3.0885 3.3591 3.3594 3.5087 3.5185 3.7586 3.7606 3.8290 3.8302 3.9803 3.9848 8.0850 8.0858 9.2443 9.2514 10.6363 10.6505 10.7844 10.8046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3036 PWs) bands (ev): -21.2054 -21.2054 -15.4278 -15.4159 -15.2520 -15.2370 -15.2269 -15.2247 -7.2470 -7.2456 -3.4827 -3.4624 -3.0587 -3.0552 -2.9535 -2.9362 0.5537 0.5550 0.6549 0.6551 0.9144 0.9234 1.7417 1.7446 1.9274 1.9580 2.6576 2.7410 2.7700 2.8052 3.1034 3.1752 3.4430 3.4828 3.5800 3.6203 3.8167 3.8382 3.9436 3.9476 4.0236 4.0256 7.4197 7.4215 8.7638 8.7717 10.1159 10.1238 10.3954 10.3972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3028 PWs) bands (ev): -21.1935 -21.1935 -15.4838 -15.4838 -15.2442 -15.2442 -15.2267 -15.2267 -7.0499 -7.0499 -3.4551 -3.4551 -2.9809 -2.9809 -2.9524 -2.9519 0.5280 0.5280 0.7225 0.7231 0.7246 0.7246 1.6714 1.7040 1.7040 1.7040 2.6098 2.6098 2.6275 2.7069 3.0945 3.0945 3.3943 3.4098 3.5874 3.5874 3.8821 3.9133 3.9167 3.9167 4.0738 4.0738 7.6485 7.6485 8.8301 8.8301 10.4004 10.4004 10.5562 10.5562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3023 PWs) bands (ev): -21.1938 -21.1938 -15.4778 -15.4688 -15.2540 -15.2441 -15.2316 -15.2314 -7.0382 -7.0369 -3.6390 -3.6239 -2.9132 -2.8965 -2.8743 -2.8742 0.5164 0.5164 0.7378 0.7400 0.7770 0.7794 1.5831 1.5920 1.7576 1.7859 2.6531 2.6878 2.7663 2.7744 3.0866 3.1453 3.3615 3.3836 3.5674 3.5802 3.7452 3.7544 3.9003 3.9160 3.9805 3.9965 7.6821 7.6833 9.0107 9.0161 10.2226 10.2270 10.5580 10.5618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3058 PWs) bands (ev): -21.1765 -21.1765 -15.5453 -15.5453 -15.2579 -15.2579 -15.2403 -15.2403 -6.6769 -6.6769 -3.9532 -3.9532 -2.7108 -2.7108 -2.6778 -2.6778 0.3934 0.3934 0.6578 0.6578 0.9284 0.9284 1.3531 1.3531 1.3705 1.3705 2.6988 2.6988 2.8433 2.8433 3.1451 3.1451 3.2351 3.2351 3.3017 3.3017 3.7000 3.7000 3.8576 3.8576 3.9192 3.9192 8.1282 8.1282 9.4704 9.4704 10.2190 10.2190 10.8188 10.8191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3054 PWs) bands (ev): -21.1587 -21.1587 -15.6253 -15.6148 -15.2722 -15.2587 -15.2483 -15.2466 -6.2276 -6.2263 -4.2582 -4.2400 -2.5891 -2.5761 -2.5447 -2.5361 0.1764 0.1770 0.5554 0.5567 0.9705 0.9816 1.2859 1.3066 1.3109 1.3222 2.5037 2.5805 2.6145 2.7130 2.9539 3.0110 3.1835 3.2140 3.3306 3.3394 3.5784 3.6477 3.7625 3.8076 3.8574 3.8818 8.6349 8.6357 9.8397 9.8431 10.3829 10.3901 11.0622 11.0642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3050 PWs) bands (ev): -21.1584 -21.1584 -15.6292 -15.6133 -15.2785 -15.2555 -15.2489 -15.2439 -6.2320 -6.2299 -4.1883 -4.1593 -2.6697 -2.6632 -2.5818 -2.5547 0.0288 0.0299 0.7954 0.7988 0.9162 0.9166 1.3334 1.3339 1.5948 1.5969 2.2659 2.2880 2.4553 2.5236 2.8750 3.0224 3.2795 3.2826 3.4537 3.4592 3.5353 3.6173 3.7070 3.7576 3.8933 3.9061 8.6070 8.6077 9.7329 9.7388 10.6945 10.7165 11.0527 11.0692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3041 PWs) bands (ev): -21.1759 -21.1759 -15.5612 -15.5482 -15.2643 -15.2466 -15.2375 -15.2343 -6.6959 -6.6937 -3.7486 -3.7219 -2.8665 -2.8620 -2.7588 -2.7339 0.1995 0.2015 0.7302 0.7309 0.9856 0.9918 1.3773 1.3857 1.7020 1.7186 2.3958 2.4934 2.5206 2.5637 2.9596 3.0885 3.3591 3.3594 3.5087 3.5185 3.7586 3.7606 3.8290 3.8302 3.9803 3.9848 8.0850 8.0858 9.2443 9.2514 10.6363 10.6505 10.7844 10.8046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3040 PWs) bands (ev): -21.1756 -21.1756 -15.5662 -15.5662 -15.2490 -15.2490 -15.2313 -15.2313 -6.7209 -6.7209 -3.5558 -3.5558 -2.8796 -2.8796 -2.8502 -2.8502 0.0648 0.0648 0.9769 0.9769 0.9896 0.9896 1.3476 1.3476 1.3910 1.3910 2.4566 2.4566 2.5402 2.5402 3.0401 3.0401 3.3524 3.3524 3.5582 3.5582 3.8625 3.8625 3.8960 3.8960 4.0764 4.0764 8.0020 8.0020 9.1177 9.1177 10.8068 10.8068 10.8562 10.8562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3045 PWs) bands (ev): -21.1700 -21.1700 -15.5864 -15.5747 -15.2642 -15.2490 -15.2398 -15.2377 -6.5674 -6.5654 -3.8376 -3.8124 -2.7842 -2.7728 -2.7329 -2.7156 0.0993 0.1000 0.8045 0.8069 0.9644 0.9701 1.3615 1.3730 1.5498 1.5524 2.3848 2.4435 2.5347 2.5370 2.9530 3.0714 3.3174 3.3211 3.4998 3.5277 3.7428 3.7436 3.8065 3.8184 3.9593 3.9711 8.2180 8.2185 9.3819 9.3849 10.7211 10.7316 10.9081 10.9126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3054 PWs) bands (ev): -21.1587 -21.1587 -15.6253 -15.6148 -15.2722 -15.2587 -15.2483 -15.2466 -6.2276 -6.2263 -4.2582 -4.2400 -2.5891 -2.5761 -2.5447 -2.5361 0.1764 0.1770 0.5554 0.5567 0.9705 0.9817 1.2859 1.3066 1.3109 1.3222 2.5037 2.5805 2.6145 2.7130 2.9539 3.0110 3.1835 3.2140 3.3306 3.3394 3.5784 3.6477 3.7625 3.8076 3.8574 3.8818 8.6349 8.6357 9.8397 9.8431 10.3829 10.3901 11.0623 11.0642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3026 PWs) bands (ev): -21.1530 -21.1530 -15.6441 -15.6441 -15.2671 -15.2671 -15.2493 -15.2493 -6.0325 -6.0325 -4.4497 -4.4497 -2.4822 -2.4822 -2.4459 -2.4459 0.2333 0.2333 0.4073 0.4073 1.0395 1.0395 1.0578 1.0578 1.1863 1.1863 2.6458 2.6458 2.8274 2.8274 2.8996 2.8996 3.1585 3.1585 3.1784 3.1784 3.6765 3.6765 3.7757 3.7757 3.8529 3.8529 8.8809 8.8809 10.0567 10.0567 10.1343 10.1343 11.1583 11.1595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3023 PWs) bands (ev): -21.1938 -21.1938 -15.4778 -15.4688 -15.2540 -15.2441 -15.2316 -15.2314 -7.0382 -7.0369 -3.6390 -3.6239 -2.9132 -2.8965 -2.8743 -2.8742 0.5164 0.5164 0.7379 0.7400 0.7770 0.7794 1.5831 1.5920 1.7576 1.7859 2.6531 2.6878 2.7663 2.7744 3.0866 3.1453 3.3615 3.3836 3.5674 3.5802 3.7452 3.7545 3.9003 3.9160 3.9805 3.9965 7.6821 7.6833 9.0107 9.0161 10.2226 10.2270 10.5580 10.5618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3036 PWs) bands (ev): -21.2054 -21.2054 -15.4278 -15.4159 -15.2520 -15.2370 -15.2269 -15.2247 -7.2470 -7.2456 -3.4827 -3.4624 -3.0586 -3.0552 -2.9535 -2.9362 0.5537 0.5550 0.6549 0.6551 0.9144 0.9234 1.7417 1.7446 1.9274 1.9580 2.6576 2.7410 2.7700 2.8052 3.1034 3.1752 3.4430 3.4828 3.5800 3.6203 3.8167 3.8382 3.9437 3.9476 4.0237 4.0256 7.4197 7.4215 8.7638 8.7717 10.1159 10.1238 10.3954 10.3972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3051 PWs) bands (ev): -21.1703 -21.1703 -15.5796 -15.5659 -15.2695 -15.2504 -15.2457 -15.2390 -6.5466 -6.5443 -3.9648 -3.9410 -2.7642 -2.7330 -2.6731 -2.6421 0.2386 0.2405 0.6146 0.6186 1.0257 1.0380 1.2989 1.3049 1.6074 1.6270 2.4356 2.5294 2.5856 2.6859 2.9497 3.0758 3.2658 3.3378 3.4658 3.4994 3.6056 3.6505 3.7779 3.8125 3.8911 3.9189 8.2711 8.2727 9.5183 9.5264 10.4805 10.4869 10.8513 10.8684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3042 PWs) bands (ev): -21.1584 -21.1584 -15.6292 -15.6135 -15.2764 -15.2533 -15.2526 -15.2443 -6.2316 -6.2296 -4.1912 -4.1615 -2.6846 -2.6509 -2.5752 -2.5490 0.0314 0.0325 0.7715 0.7798 0.9352 0.9417 1.3030 1.3126 1.5733 1.5812 2.2732 2.3349 2.4767 2.5825 2.8819 3.0323 3.2286 3.3489 3.4002 3.4538 3.5484 3.6282 3.7127 3.7736 3.8395 3.8755 8.5993 8.6002 9.7937 9.7977 10.6730 10.7096 10.9010 10.9309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3045 PWs) bands (ev): -21.1700 -21.1700 -15.5864 -15.5747 -15.2642 -15.2490 -15.2398 -15.2377 -6.5674 -6.5654 -3.8376 -3.8124 -2.7842 -2.7728 -2.7329 -2.7156 0.0993 0.1000 0.8045 0.8069 0.9644 0.9701 1.3615 1.3730 1.5498 1.5524 2.3848 2.4435 2.5347 2.5370 2.9530 3.0714 3.3174 3.3211 3.4998 3.5277 3.7428 3.7436 3.8065 3.8184 3.9593 3.9711 8.2180 8.2185 9.3819 9.3849 10.7211 10.7316 10.9081 10.9126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3041 PWs) bands (ev): -21.1759 -21.1759 -15.5612 -15.5482 -15.2643 -15.2466 -15.2375 -15.2343 -6.6959 -6.6937 -3.7486 -3.7219 -2.8665 -2.8620 -2.7588 -2.7339 0.1995 0.2015 0.7302 0.7309 0.9856 0.9918 1.3773 1.3857 1.7020 1.7186 2.3958 2.4934 2.5206 2.5637 2.9596 3.0885 3.3591 3.3594 3.5087 3.5185 3.7586 3.7606 3.8290 3.8302 3.9803 3.9848 8.0850 8.0858 9.2443 9.2514 10.6363 10.6505 10.7844 10.8045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3051 PWs) bands (ev): -21.1703 -21.1703 -15.5796 -15.5659 -15.2695 -15.2504 -15.2457 -15.2390 -6.5466 -6.5443 -3.9648 -3.9410 -2.7642 -2.7330 -2.6731 -2.6421 0.2386 0.2405 0.6146 0.6186 1.0257 1.0380 1.2989 1.3049 1.6074 1.6270 2.4356 2.5294 2.5856 2.6859 2.9497 3.0758 3.2658 3.3378 3.4658 3.4994 3.6056 3.6505 3.7779 3.8125 3.8911 3.9189 8.2711 8.2727 9.5183 9.5264 10.4805 10.4869 10.8513 10.8684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3054 PWs) bands (ev): -21.1587 -21.1587 -15.6253 -15.6148 -15.2722 -15.2587 -15.2483 -15.2466 -6.2276 -6.2263 -4.2582 -4.2400 -2.5890 -2.5761 -2.5447 -2.5361 0.1764 0.1770 0.5554 0.5567 0.9705 0.9816 1.2859 1.3066 1.3109 1.3222 2.5037 2.5805 2.6145 2.7130 2.9539 3.0110 3.1835 3.2140 3.3306 3.3394 3.5784 3.6477 3.7625 3.8076 3.8574 3.8818 8.6349 8.6357 9.8397 9.8431 10.3829 10.3901 11.0622 11.0642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3040 PWs) bands (ev): -21.1528 -21.1527 -15.6496 -15.6359 -15.2767 -15.2610 -15.2511 -15.2510 -6.0209 -6.0202 -4.4247 -4.3986 -2.5882 -2.5562 -2.4740 -2.4675 0.0671 0.0691 0.6271 0.6310 1.0298 1.0373 1.0431 1.0646 1.5228 1.5302 2.3694 2.4438 2.5555 2.7447 2.9008 3.0199 3.0551 3.2645 3.2649 3.3842 3.4975 3.6383 3.6878 3.7896 3.8057 3.8371 8.8309 8.8325 10.0809 10.0856 10.3718 10.4010 10.9849 10.9981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3042 PWs) bands (ev): -21.1584 -21.1584 -15.6292 -15.6135 -15.2764 -15.2533 -15.2526 -15.2443 -6.2316 -6.2295 -4.1912 -4.1615 -2.6846 -2.6508 -2.5752 -2.5490 0.0314 0.0325 0.7715 0.7798 0.9352 0.9417 1.3030 1.3126 1.5733 1.5812 2.2732 2.3349 2.4767 2.5825 2.8819 3.0323 3.2286 3.3489 3.4002 3.4538 3.5484 3.6282 3.7127 3.7736 3.8395 3.8755 8.5993 8.6002 9.7937 9.7977 10.6730 10.7096 10.9010 10.9309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 3050 PWs) bands (ev): -21.1584 -21.1584 -15.6292 -15.6133 -15.2785 -15.2555 -15.2489 -15.2439 -6.2320 -6.2299 -4.1883 -4.1593 -2.6697 -2.6632 -2.5818 -2.5547 0.0288 0.0299 0.7953 0.7988 0.9162 0.9166 1.3334 1.3339 1.5948 1.5969 2.2659 2.2880 2.4553 2.5236 2.8750 3.0224 3.2795 3.2826 3.4537 3.4592 3.5353 3.6174 3.7069 3.7576 3.8933 3.9061 8.6070 8.6077 9.7329 9.7388 10.6945 10.7165 11.0527 11.0692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3042 PWs) bands (ev): -21.1584 -21.1584 -15.6292 -15.6135 -15.2764 -15.2533 -15.2526 -15.2443 -6.2316 -6.2295 -4.1912 -4.1615 -2.6846 -2.6508 -2.5752 -2.5490 0.0314 0.0325 0.7715 0.7798 0.9352 0.9417 1.3030 1.3126 1.5733 1.5812 2.2732 2.3349 2.4767 2.5825 2.8819 3.0323 3.2286 3.3489 3.4002 3.4538 3.5484 3.6282 3.7127 3.7736 3.8395 3.8755 8.5993 8.6002 9.7937 9.7977 10.6730 10.7096 10.9010 10.9309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1005 ev ! total energy = -247.81178289 Ry Harris-Foulkes estimate = -247.81178289 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -92.53006055 Ry hartree contribution = 73.74914929 Ry xc contribution = -63.00703975 Ry ewald contribution = -166.02383188 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file AgClO4.save init_run : 3.96s CPU 2.10s WALL ( 1 calls) electrons : 136.76s CPU 71.31s WALL ( 1 calls) Called by init_run: wfcinit : 3.00s CPU 1.57s WALL ( 1 calls) potinit : 0.10s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 117.10s CPU 60.92s WALL ( 12 calls) sum_band : 17.02s CPU 8.99s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.13s CPU 0.07s WALL ( 13 calls) newd : 2.42s CPU 1.28s WALL ( 13 calls) mix_rho : 0.16s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.11s WALL ( 800 calls) cegterg : 115.01s CPU 59.85s WALL ( 384 calls) Called by sum_band: sum_band:bec : 3.15s CPU 1.63s WALL ( 384 calls) addusdens : 1.15s CPU 0.66s WALL ( 12 calls) Called by *egterg: h_psi : 75.00s CPU 39.43s WALL ( 1757 calls) s_psi : 3.15s CPU 1.54s WALL ( 1757 calls) g_psi : 0.08s CPU 0.04s WALL ( 1341 calls) cdiaghg : 30.89s CPU 15.92s WALL ( 1725 calls) cegterg:over : 3.12s CPU 1.58s WALL ( 1341 calls) cegterg:upda : 2.50s CPU 1.19s WALL ( 1341 calls) cegterg:last : 0.81s CPU 0.45s WALL ( 423 calls) cdiaghg:chol : 1.76s CPU 0.87s WALL ( 1725 calls) cdiaghg:inve : 0.87s CPU 0.51s WALL ( 1725 calls) cdiaghg:para : 1.76s CPU 0.91s WALL ( 3450 calls) Called by h_psi: h_psi:vloc : 67.63s CPU 35.54s WALL ( 1757 calls) h_psi:vnl : 7.27s CPU 3.83s WALL ( 1757 calls) add_vuspsi : 4.23s CPU 2.16s WALL ( 1757 calls) General routines calbec : 3.97s CPU 2.12s WALL ( 2141 calls) fft : 0.64s CPU 0.32s WALL ( 387 calls) ffts : 0.06s CPU 0.04s WALL ( 100 calls) fftw : 74.49s CPU 39.21s WALL ( 268500 calls) interpolate : 0.16s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 28.74s CPU 15.12s WALL ( 268987 calls) PWSCF : 2m24.42s CPU 1m18.13s WALL This run was terminated on: 20:49: 0 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=