Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 121 121 32 9093 9093 1249 Max 122 122 33 9100 9100 1255 Sum 4389 4389 1175 327509 327509 45071 bravais-lattice index = 14 lattice parameter (alat) = 13.0712 a.u. unit-cell volume = 3387.8564 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.071235 celldm(2)= 1.061298 celldm(3)= 1.589996 celldm(4)= 0.278488 celldm(5)= 0.240567 celldm(6)= 0.313827 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.333064 1.007682 0.000000 ) a(3) = ( 0.382500 0.339929 1.505400 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.330525 -0.179451 ) b(2) = ( 0.000000 0.992377 -0.224085 ) b(3) = ( 0.000000 0.000000 0.664275 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ag 11.00 107.86820 Ag( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2214252), wk = 0.0740741 k( 3) = ( 0.0000000 0.3307923 -0.0746951), wk = 0.0740741 k( 4) = ( 0.0000000 0.3307923 0.1467300), wk = 0.0740741 k( 5) = ( 0.0000000 0.3307923 -0.2961203), wk = 0.0740741 k( 6) = ( 0.3333333 -0.1101749 -0.0598169), wk = 0.0740741 k( 7) = ( 0.3333333 -0.1101749 0.1616082), wk = 0.0740741 k( 8) = ( 0.3333333 -0.1101749 -0.2812421), wk = 0.0740741 k( 9) = ( 0.3333333 0.2206173 -0.1345121), wk = 0.0740741 k( 10) = ( 0.3333333 0.2206173 0.0869131), wk = 0.0740741 k( 11) = ( 0.3333333 0.2206173 -0.3559372), wk = 0.0740741 k( 12) = ( 0.3333333 -0.4409672 0.0148782), wk = 0.0740741 k( 13) = ( 0.3333333 -0.4409672 0.2363034), wk = 0.0740741 k( 14) = ( 0.3333333 -0.4409672 -0.2065470), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 327509 G-vectors FFT dimensions: ( 75, 80, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.88 Mb ( 2286, 140) NL pseudopotentials 11.44 Mb ( 1143, 656) Each V/rho on FFT grid 0.37 Mb ( 24000) Each G-vector array 0.07 Mb ( 9100) G-vector shells 0.07 Mb ( 9020) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 19.53 Mb ( 2286, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 2.80 Mb ( 656, 2, 140) Arrays for rho mixing 2.93 Mb ( 24000, 8) Initial potential from superposition of free atoms starting charge 115.84502, renormalised to 116.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 17.3 secs per-process dynamical memory: 211.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 54.4 secs total energy = -533.81561441 Ry Harris-Foulkes estimate = -534.68559676 Ry estimated scf accuracy < 1.21716363 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.7 total cpu time spent up to now is 99.3 secs total energy = -534.09061829 Ry Harris-Foulkes estimate = -534.72043814 Ry estimated scf accuracy < 1.26171112 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 2.2 total cpu time spent up to now is 134.8 secs total energy = -534.37575691 Ry Harris-Foulkes estimate = -534.41569329 Ry estimated scf accuracy < 0.08189651 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-05, avg # of iterations = 6.2 total cpu time spent up to now is 176.4 secs total energy = -534.39599080 Ry Harris-Foulkes estimate = -534.39759417 Ry estimated scf accuracy < 0.00436070 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-06, avg # of iterations = 7.4 total cpu time spent up to now is 222.7 secs total energy = -534.39697965 Ry Harris-Foulkes estimate = -534.39744482 Ry estimated scf accuracy < 0.00094926 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-07, avg # of iterations = 2.3 total cpu time spent up to now is 256.8 secs total energy = -534.39723710 Ry Harris-Foulkes estimate = -534.39728224 Ry estimated scf accuracy < 0.00012326 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 3.0 total cpu time spent up to now is 294.9 secs total energy = -534.39727470 Ry Harris-Foulkes estimate = -534.39729436 Ry estimated scf accuracy < 0.00006296 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 329.5 secs total energy = -534.39729690 Ry Harris-Foulkes estimate = -534.39729321 Ry estimated scf accuracy < 0.00001123 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 364.7 secs total energy = -534.39731002 Ry Harris-Foulkes estimate = -534.39730106 Ry estimated scf accuracy < 0.00000314 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 2.1 total cpu time spent up to now is 400.9 secs total energy = -534.39728256 Ry Harris-Foulkes estimate = -534.39731364 Ry estimated scf accuracy < 0.00000333 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 439.9 secs total energy = -534.39712717 Ry Harris-Foulkes estimate = -534.39729294 Ry estimated scf accuracy < 0.00000271 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-09, avg # of iterations = 3.0 total cpu time spent up to now is 483.8 secs total energy = -534.39721833 Ry Harris-Foulkes estimate = -534.39724639 Ry estimated scf accuracy < 0.00000123 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 526.4 secs total energy = -534.39723792 Ry Harris-Foulkes estimate = -534.39723900 Ry estimated scf accuracy < 0.00000069 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 3.0 total cpu time spent up to now is 564.8 secs total energy = -534.39723961 Ry Harris-Foulkes estimate = -534.39724012 Ry estimated scf accuracy < 0.00000063 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-10, avg # of iterations = 2.0 total cpu time spent up to now is 595.0 secs total energy = -534.39722109 Ry Harris-Foulkes estimate = -534.39723964 Ry estimated scf accuracy < 0.00000062 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-10, avg # of iterations = 3.0 total cpu time spent up to now is 637.6 secs total energy = -534.39720340 Ry Harris-Foulkes estimate = -534.39723138 Ry estimated scf accuracy < 0.00000049 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-10, avg # of iterations = 3.0 total cpu time spent up to now is 682.0 secs total energy = -534.39720645 Ry Harris-Foulkes estimate = -534.39722310 Ry estimated scf accuracy < 0.00000036 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 727.0 secs total energy = -534.39721480 Ry Harris-Foulkes estimate = -534.39721958 Ry estimated scf accuracy < 0.00000031 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 769.0 secs total energy = -534.39721868 Ry Harris-Foulkes estimate = -534.39721875 Ry estimated scf accuracy < 0.00000007 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 807.7 secs total energy = -534.39721902 Ry Harris-Foulkes estimate = -534.39721890 Ry estimated scf accuracy < 0.00000006 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 842.5 secs total energy = -534.39721839 Ry Harris-Foulkes estimate = -534.39721905 Ry estimated scf accuracy < 0.00000006 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 881.8 secs total energy = -534.39721323 Ry Harris-Foulkes estimate = -534.39721862 Ry estimated scf accuracy < 0.00000006 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-11, avg # of iterations = 3.5 total cpu time spent up to now is 927.2 secs total energy = -534.39721686 Ry Harris-Foulkes estimate = -534.39721749 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 3.0 total cpu time spent up to now is 970.1 secs total energy = -534.39721740 Ry Harris-Foulkes estimate = -534.39721737 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1003.9 secs total energy = -534.39721727 Ry Harris-Foulkes estimate = -534.39721740 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1042.5 secs total energy = -534.39721584 Ry Harris-Foulkes estimate = -534.39721732 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 3.3 total cpu time spent up to now is 1087.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 40983 PWs) bands (ev): -14.9005 -14.9005 -14.8791 -14.8791 -14.8162 -14.8162 -14.7826 -14.7826 -8.8849 -8.8849 -8.8243 -8.8243 -7.2271 -7.2271 -7.2058 -7.2058 -7.0975 -7.0975 -7.0612 -7.0612 -6.8479 -6.8479 -6.7752 -6.7752 -3.8139 -3.8139 -3.7566 -3.7566 -3.6493 -3.6493 -3.5610 -3.5610 -3.1116 -3.1116 -3.0082 -3.0082 -2.5170 -2.5170 -2.4118 -2.4118 -2.3085 -2.3085 -2.2836 -2.2836 -2.2314 -2.2314 -2.1079 -2.1079 -2.1041 -2.1041 -1.9969 -1.9969 0.1154 0.1154 0.3901 0.3901 0.6478 0.6478 0.6833 0.6833 0.8218 0.8218 0.8730 0.8730 1.1669 1.1669 1.3035 1.3035 1.4415 1.4415 1.4624 1.4624 1.6344 1.6344 1.7380 1.7380 1.9489 1.9489 2.0474 2.0474 2.1600 2.1600 2.2831 2.2831 2.4438 2.4438 2.4833 2.4833 3.0788 3.0788 3.3327 3.3327 3.4150 3.4150 3.5438 3.5438 3.5493 3.5493 3.7026 3.7026 3.7726 3.7726 3.8032 3.8032 4.0172 4.0172 4.1528 4.1528 4.2925 4.2925 4.3239 4.3239 4.4376 4.4376 4.4855 4.4855 6.1944 6.1944 6.5309 6.5309 7.7171 7.7171 7.8917 7.8917 8.1790 8.1790 8.5537 8.5537 8.5845 8.5845 8.8907 8.8907 8.9089 8.9089 9.1895 9.1895 9.2630 9.2630 9.5125 9.5125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2214 ( 40937 PWs) bands (ev): -14.8957 -14.8957 -14.8850 -14.8850 -14.8145 -14.8145 -14.7830 -14.7830 -8.8933 -8.8933 -8.8173 -8.8173 -7.2222 -7.2222 -7.2066 -7.2066 -7.0965 -7.0965 -7.0615 -7.0615 -6.8294 -6.8294 -6.7920 -6.7920 -3.8029 -3.8029 -3.7695 -3.7695 -3.6525 -3.6525 -3.6045 -3.6045 -3.0922 -3.0922 -3.0216 -3.0216 -2.5143 -2.5143 -2.4459 -2.4459 -2.3121 -2.3121 -2.2878 -2.2878 -2.1891 -2.1891 -2.1104 -2.1104 -2.0655 -2.0655 -1.9766 -1.9766 0.1060 0.1060 0.3718 0.3718 0.6523 0.6523 0.6701 0.6701 0.8280 0.8280 0.9095 0.9095 1.1899 1.1899 1.3006 1.3006 1.4220 1.4220 1.4623 1.4623 1.6569 1.6569 1.7257 1.7257 1.9241 1.9241 2.0444 2.0444 2.1684 2.1684 2.2898 2.2898 2.5082 2.5082 2.5537 2.5537 3.1023 3.1023 3.2832 3.2832 3.4008 3.4008 3.4175 3.4175 3.5252 3.5252 3.7247 3.7247 3.7436 3.7436 3.8459 3.8459 3.9473 3.9473 3.9954 3.9954 4.2863 4.2863 4.3444 4.3444 4.4442 4.4442 4.4592 4.4592 6.3906 6.3906 6.6015 6.6015 7.7903 7.7903 7.9858 7.9858 8.2584 8.2584 8.4916 8.4916 8.5485 8.5485 8.7674 8.7674 8.9302 8.9302 9.1863 9.1863 9.4651 9.4651 9.4978 9.4978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3308-0.0747 ( 40958 PWs) bands (ev): -14.8956 -14.8956 -14.8816 -14.8816 -14.8142 -14.8142 -14.7852 -14.7852 -8.8807 -8.8807 -8.8156 -8.8156 -7.2599 -7.2599 -7.2083 -7.2083 -7.1752 -7.1752 -7.0750 -7.0750 -6.8265 -6.8265 -6.7900 -6.7900 -3.7745 -3.7745 -3.7340 -3.7340 -3.6403 -3.6403 -3.5846 -3.5846 -2.9986 -2.9986 -2.9150 -2.9150 -2.4701 -2.4701 -2.4027 -2.4027 -2.2720 -2.2720 -2.2445 -2.2445 -2.1457 -2.1457 -2.0893 -2.0893 -2.0431 -2.0431 -1.9938 -1.9938 0.1785 0.1785 0.3734 0.3734 0.5138 0.5138 0.6152 0.6152 0.7650 0.7650 0.9800 0.9800 1.1566 1.1566 1.2466 1.2466 1.3996 1.3996 1.4426 1.4426 1.5482 1.5482 1.6374 1.6374 1.8930 1.8930 1.9451 1.9451 2.1292 2.1292 2.2842 2.2842 2.5009 2.5009 2.5763 2.5763 3.0686 3.0686 3.1676 3.1676 3.2755 3.2755 3.4124 3.4124 3.4570 3.4570 3.5787 3.5787 3.6490 3.6490 3.7120 3.7120 3.7984 3.7984 4.0299 4.0299 4.1570 4.1570 4.1907 4.1907 4.4193 4.4193 4.4338 4.4338 6.7374 6.7374 6.9156 6.9156 8.0225 8.0225 8.2211 8.2211 8.3892 8.3892 8.6606 8.6606 8.8740 8.8740 9.0183 9.0183 9.2010 9.2010 9.3704 9.3704 9.4387 9.4387 9.5760 9.5760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3308 0.1467 ( 40967 PWs) bands (ev): -14.8960 -14.8960 -14.8808 -14.8808 -14.8152 -14.8152 -14.7846 -14.7846 -8.8798 -8.8798 -8.8169 -8.8169 -7.2571 -7.2571 -7.2050 -7.2050 -7.1609 -7.1609 -7.0975 -7.0975 -6.8336 -6.8336 -6.7809 -6.7809 -3.7899 -3.7899 -3.7154 -3.7154 -3.6362 -3.6362 -3.5869 -3.5869 -2.9972 -2.9972 -2.9061 -2.9061 -2.4909 -2.4909 -2.3795 -2.3795 -2.2855 -2.2855 -2.2319 -2.2319 -2.1720 -2.1720 -2.0757 -2.0757 -2.0467 -2.0467 -2.0004 -2.0004 0.1414 0.1414 0.3872 0.3872 0.5302 0.5302 0.6296 0.6296 0.8018 0.8018 0.8948 0.8948 1.1824 1.1824 1.2584 1.2584 1.3937 1.3937 1.4505 1.4505 1.5538 1.5538 1.6371 1.6371 1.8896 1.8896 1.9687 1.9687 2.1850 2.1850 2.2728 2.2728 2.4675 2.4675 2.5810 2.5810 3.0629 3.0629 3.1310 3.1310 3.2431 3.2431 3.3115 3.3115 3.4748 3.4748 3.5675 3.5675 3.6162 3.6162 3.8128 3.8128 3.8324 3.8324 4.1163 4.1163 4.1759 4.1759 4.2689 4.2689 4.3486 4.3486 4.4452 4.4452 6.6849 6.6849 6.8594 6.8594 7.9217 7.9217 8.2267 8.2267 8.3966 8.3966 8.5978 8.5978 8.9165 8.9165 8.9649 8.9649 9.0415 9.0415 9.2839 9.2839 9.5033 9.5033 9.5730 9.5730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3308-0.2961 ( 40942 PWs) bands (ev): -14.8922 -14.8922 -14.8854 -14.8854 -14.8138 -14.8138 -14.7852 -14.7852 -8.8846 -8.8846 -8.8126 -8.8126 -7.2435 -7.2435 -7.2204 -7.2204 -7.1671 -7.1671 -7.0872 -7.0872 -6.8152 -6.8152 -6.7984 -6.7984 -3.7746 -3.7746 -3.7324 -3.7324 -3.6579 -3.6579 -3.5851 -3.5851 -2.9947 -2.9947 -2.9187 -2.9187 -2.4736 -2.4736 -2.4231 -2.4231 -2.2781 -2.2781 -2.2219 -2.2219 -2.1548 -2.1548 -2.0617 -2.0617 -2.0306 -2.0306 -1.9941 -1.9941 0.1519 0.1519 0.3718 0.3718 0.5303 0.5303 0.6219 0.6219 0.7894 0.7894 0.9457 0.9457 1.1933 1.1933 1.2412 1.2412 1.3758 1.3758 1.4410 1.4410 1.5477 1.5477 1.6449 1.6449 1.8863 1.8863 1.9559 1.9559 2.1608 2.1608 2.2823 2.2823 2.5283 2.5283 2.6542 2.6542 3.0362 3.0362 3.0933 3.0933 3.2412 3.2412 3.2992 3.2992 3.4500 3.4500 3.5625 3.5625 3.6396 3.6396 3.7270 3.7270 3.8482 3.8482 4.0463 4.0463 4.1836 4.1836 4.2283 4.2283 4.3884 4.3884 4.4225 4.4225 6.8506 6.8506 6.8734 6.8734 8.0589 8.0589 8.1582 8.1582 8.3800 8.3800 8.6621 8.6621 8.8576 8.8576 8.9717 8.9717 9.2063 9.2063 9.3259 9.3259 9.4444 9.4444 9.5224 9.5224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1102-0.0598 ( 40930 PWs) bands (ev): -14.8875 -14.8875 -14.8744 -14.8744 -14.8213 -14.8213 -14.7936 -14.7936 -8.8610 -8.8610 -8.8244 -8.8244 -7.2973 -7.2973 -7.2386 -7.2386 -7.0874 -7.0874 -7.0352 -7.0352 -6.8547 -6.8547 -6.8149 -6.8149 -3.7559 -3.7559 -3.7130 -3.7130 -3.6812 -3.6812 -3.6007 -3.6007 -3.0702 -3.0702 -2.9681 -2.9681 -2.4430 -2.4430 -2.3802 -2.3802 -2.3212 -2.3212 -2.2782 -2.2782 -2.1742 -2.1742 -2.1317 -2.1317 -2.0673 -2.0673 -1.9992 -1.9992 0.0770 0.0770 0.3890 0.3890 0.5428 0.5428 0.6100 0.6100 0.9104 0.9104 0.9729 0.9729 1.1227 1.1227 1.3366 1.3366 1.4151 1.4151 1.5179 1.5179 1.6535 1.6535 1.7525 1.7525 1.9539 1.9539 2.0609 2.0609 2.1426 2.1426 2.3082 2.3082 2.3951 2.3951 2.4708 2.4708 3.1209 3.1209 3.3123 3.3123 3.3830 3.3830 3.4806 3.4806 3.6152 3.6152 3.6326 3.6326 3.7702 3.7702 3.8049 3.8049 3.8712 3.8712 4.0042 4.0042 4.2184 4.2184 4.2736 4.2736 4.3857 4.3857 4.5018 4.5018 6.4178 6.4178 6.5757 6.5757 7.9528 7.9528 8.1172 8.1172 8.1555 8.1555 8.2961 8.2961 8.5570 8.5570 8.6239 8.6239 8.7908 8.7908 8.9321 8.9321 9.2911 9.2911 9.5887 9.5887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1102 0.1616 ( 40893 PWs) bands (ev): -14.8879 -14.8879 -14.8738 -14.8738 -14.8218 -14.8218 -14.7935 -14.7935 -8.8592 -8.8592 -8.8273 -8.8273 -7.3215 -7.3215 -7.2152 -7.2152 -7.0851 -7.0851 -7.0381 -7.0381 -6.8341 -6.8341 -6.8255 -6.8255 -3.7707 -3.7707 -3.7376 -3.7376 -3.6765 -3.6765 -3.6096 -3.6096 -3.0703 -3.0703 -2.9942 -2.9942 -2.4364 -2.4364 -2.3712 -2.3712 -2.3131 -2.3131 -2.2473 -2.2473 -2.1677 -2.1677 -2.1275 -2.1275 -2.0577 -2.0577 -1.9907 -1.9907 0.1280 0.1280 0.3537 0.3537 0.5658 0.5658 0.5872 0.5872 0.8987 0.8987 0.9741 0.9741 1.1691 1.1691 1.2948 1.2948 1.4067 1.4067 1.5286 1.5286 1.6364 1.6364 1.7732 1.7732 1.9340 1.9340 2.0488 2.0488 2.1140 2.1140 2.2842 2.2842 2.4106 2.4106 2.5354 2.5354 3.2011 3.2011 3.2720 3.2720 3.3736 3.3736 3.4830 3.4830 3.5545 3.5545 3.6468 3.6468 3.7341 3.7341 3.8074 3.8074 3.8362 3.8362 3.9839 3.9839 4.1375 4.1375 4.2885 4.2885 4.3805 4.3805 4.4796 4.4796 6.5401 6.5401 6.6212 6.6212 7.7960 7.7960 7.9983 7.9983 8.3171 8.3171 8.4931 8.4931 8.6426 8.6426 8.7183 8.7183 8.8305 8.8305 9.0563 9.0563 9.4140 9.4140 9.5620 9.5620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1102-0.2812 ( 40929 PWs) bands (ev): -14.8846 -14.8846 -14.8779 -14.8779 -14.8206 -14.8206 -14.7938 -14.7938 -8.8642 -8.8642 -8.8227 -8.8227 -7.3017 -7.3017 -7.2324 -7.2324 -7.0864 -7.0864 -7.0362 -7.0362 -6.8506 -6.8506 -6.8128 -6.8128 -3.7589 -3.7589 -3.7252 -3.7252 -3.6898 -3.6898 -3.6219 -3.6219 -3.0631 -3.0631 -2.9871 -2.9871 -2.4577 -2.4577 -2.3908 -2.3908 -2.3101 -2.3101 -2.2105 -2.2105 -2.1683 -2.1683 -2.1277 -2.1277 -2.0469 -2.0469 -2.0146 -2.0146 0.0956 0.0956 0.3590 0.3590 0.5489 0.5489 0.6052 0.6052 0.9146 0.9146 0.9933 0.9933 1.1610 1.1610 1.3160 1.3160 1.4159 1.4159 1.5252 1.5252 1.6501 1.6501 1.7715 1.7715 1.9312 1.9312 2.0467 2.0467 2.1384 2.1384 2.2998 2.2998 2.4137 2.4137 2.4985 2.4985 3.1740 3.1740 3.2791 3.2791 3.3065 3.3065 3.4694 3.4694 3.5343 3.5343 3.6712 3.6712 3.7493 3.7493 3.7925 3.7925 3.9089 3.9089 3.9492 3.9492 4.1581 4.1581 4.2806 4.2806 4.3734 4.3734 4.4822 4.4822 6.5286 6.5286 6.6587 6.6587 7.7840 7.7840 8.0348 8.0348 8.2639 8.2639 8.4998 8.4998 8.6288 8.6288 8.7778 8.7778 8.8546 8.8546 9.0628 9.0628 9.3483 9.3483 9.3885 9.3885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2206-0.1345 ( 40943 PWs) bands (ev): -14.8855 -14.8855 -14.8759 -14.8759 -14.8249 -14.8249 -14.7893 -14.7893 -8.8515 -8.8515 -8.7955 -8.7955 -7.2814 -7.2814 -7.2458 -7.2458 -7.1831 -7.1831 -7.1281 -7.1281 -6.8645 -6.8645 -6.7932 -6.7932 -3.7421 -3.7421 -3.7065 -3.7065 -3.6427 -3.6427 -3.5811 -3.5811 -2.9752 -2.9752 -2.8440 -2.8440 -2.4322 -2.4322 -2.3633 -2.3633 -2.2651 -2.2651 -2.2145 -2.2145 -2.1937 -2.1937 -2.0850 -2.0850 -2.0445 -2.0445 -1.9856 -1.9856 0.1906 0.1906 0.3504 0.3504 0.4632 0.4632 0.7193 0.7193 0.8000 0.8000 0.9872 0.9872 1.2095 1.2095 1.3031 1.3031 1.3682 1.3682 1.4431 1.4431 1.6019 1.6019 1.7031 1.7031 1.9090 1.9090 1.9638 1.9638 2.1581 2.1581 2.3031 2.3031 2.4287 2.4287 2.5044 2.5044 3.0425 3.0425 3.1701 3.1701 3.1794 3.1794 3.3480 3.3480 3.4375 3.4375 3.5942 3.5942 3.6725 3.6725 3.7552 3.7552 3.8090 3.8090 3.9112 3.9112 4.0251 4.0251 4.1283 4.1283 4.2502 4.2502 4.4648 4.4648 6.7444 6.7444 7.0361 7.0361 7.9529 7.9529 8.2545 8.2545 8.4225 8.4225 8.5619 8.5619 8.7101 8.7101 8.8998 8.8998 9.0131 9.0131 9.2169 9.2169 9.4360 9.4360 9.5486 9.5486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2206 0.0869 ( 40942 PWs) bands (ev): -14.8877 -14.8877 -14.8730 -14.8730 -14.8258 -14.8258 -14.7891 -14.7891 -8.8416 -8.8416 -8.8049 -8.8049 -7.3044 -7.3044 -7.2296 -7.2296 -7.1745 -7.1745 -7.1327 -7.1327 -6.8531 -6.8531 -6.8032 -6.8032 -3.7452 -3.7452 -3.6917 -3.6917 -3.6379 -3.6379 -3.5813 -3.5813 -2.9634 -2.9634 -2.8664 -2.8664 -2.4329 -2.4329 -2.3431 -2.3431 -2.2870 -2.2870 -2.2531 -2.2531 -2.1873 -2.1873 -2.0791 -2.0791 -2.0339 -2.0339 -1.9759 -1.9759 0.2205 0.2205 0.3784 0.3784 0.4713 0.4713 0.6832 0.6832 0.7791 0.7791 0.9422 0.9422 1.2157 1.2157 1.2996 1.2996 1.3571 1.3571 1.4328 1.4328 1.5913 1.5913 1.6905 1.6905 1.9101 1.9101 1.9641 1.9641 2.1602 2.1602 2.3041 2.3041 2.4362 2.4362 2.5832 2.5832 2.9943 2.9943 3.1372 3.1372 3.3035 3.3035 3.3798 3.3798 3.4252 3.4252 3.6242 3.6242 3.6737 3.6737 3.7358 3.7358 3.8003 3.8003 3.8557 3.8557 4.0168 4.0168 4.1841 4.1841 4.2542 4.2542 4.4608 4.4608 6.7739 6.7739 6.9305 6.9305 7.9222 7.9222 8.1885 8.1885 8.4212 8.4212 8.5807 8.5807 8.7411 8.7411 8.8480 8.8480 8.9880 8.9880 9.1791 9.1791 9.3307 9.3307 9.5598 9.5598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2206-0.3559 ( 40946 PWs) bands (ev): -14.8855 -14.8855 -14.8755 -14.8755 -14.8257 -14.8257 -14.7889 -14.7889 -8.8459 -8.8459 -8.8024 -8.8024 -7.2895 -7.2895 -7.2369 -7.2369 -7.1647 -7.1647 -7.1453 -7.1453 -6.8395 -6.8395 -6.8166 -6.8166 -3.7595 -3.7595 -3.7012 -3.7012 -3.6502 -3.6502 -3.5734 -3.5734 -2.9677 -2.9677 -2.8765 -2.8765 -2.4320 -2.4320 -2.3576 -2.3576 -2.2768 -2.2768 -2.2094 -2.2094 -2.1561 -2.1561 -2.0862 -2.0862 -2.0243 -2.0243 -1.9932 -1.9932 0.2013 0.2013 0.3521 0.3521 0.4674 0.4674 0.6938 0.6938 0.8022 0.8022 0.9387 0.9387 1.2328 1.2328 1.3125 1.3125 1.3782 1.3782 1.4477 1.4477 1.5796 1.5796 1.7137 1.7137 1.9091 1.9091 1.9615 1.9615 2.1605 2.1605 2.2843 2.2843 2.4487 2.4487 2.5940 2.5940 2.9743 2.9743 3.1186 3.1186 3.2430 3.2430 3.3656 3.3656 3.3907 3.3907 3.5679 3.5679 3.6840 3.6840 3.7451 3.7451 3.8352 3.8352 3.8666 3.8666 4.0445 4.0445 4.1235 4.1235 4.2526 4.2526 4.4549 4.4549 6.8309 6.8309 7.0165 7.0165 7.9226 7.9226 8.1375 8.1375 8.4373 8.4373 8.5543 8.5543 8.7651 8.7651 8.9155 8.9155 9.1199 9.1199 9.2141 9.2141 9.4772 9.4772 9.5673 9.5673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4410 0.0149 ( 40919 PWs) bands (ev): -14.8857 -14.8857 -14.8739 -14.8739 -14.8236 -14.8236 -14.7922 -14.7922 -8.8477 -8.8477 -8.8119 -8.8119 -7.3172 -7.3172 -7.2619 -7.2619 -7.1397 -7.1397 -7.0967 -7.0967 -6.8463 -6.8463 -6.8082 -6.8082 -3.7436 -3.7436 -3.7160 -3.7160 -3.6463 -3.6463 -3.5790 -3.5790 -2.9555 -2.9555 -2.8938 -2.8938 -2.4160 -2.4160 -2.3365 -2.3365 -2.2687 -2.2687 -2.2250 -2.2250 -2.1445 -2.1445 -2.0750 -2.0750 -2.0442 -2.0442 -2.0052 -2.0052 0.1597 0.1597 0.3499 0.3499 0.4250 0.4250 0.6409 0.6409 0.8496 0.8496 1.0208 1.0208 1.1923 1.1923 1.2920 1.2920 1.3501 1.3501 1.4226 1.4226 1.5899 1.5899 1.7061 1.7061 1.8873 1.8873 1.9944 1.9944 2.1275 2.1275 2.3061 2.3061 2.4376 2.4376 2.5137 2.5137 3.0942 3.0942 3.1382 3.1382 3.1772 3.1772 3.4359 3.4359 3.4915 3.4915 3.5564 3.5564 3.5860 3.5860 3.7653 3.7653 3.8208 3.8208 3.8832 3.8832 4.0024 4.0024 4.1071 4.1071 4.3145 4.3145 4.4821 4.4821 6.8299 6.8299 7.0261 7.0261 7.8975 7.8975 8.3211 8.3211 8.4956 8.4956 8.6024 8.6024 8.7646 8.7646 8.8487 8.8487 8.9668 8.9668 9.2812 9.2812 9.4044 9.4044 9.6535 9.6535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4410 0.2363 ( 40903 PWs) bands (ev): -14.8853 -14.8853 -14.8745 -14.8745 -14.8228 -14.8228 -14.7927 -14.7927 -8.8486 -8.8486 -8.8106 -8.8106 -7.3340 -7.3340 -7.2522 -7.2522 -7.1422 -7.1422 -7.0890 -7.0890 -6.8495 -6.8495 -6.8002 -6.8002 -3.7542 -3.7542 -3.7053 -3.7053 -3.6587 -3.6587 -3.5794 -3.5794 -2.9702 -2.9702 -2.8911 -2.8911 -2.4196 -2.4196 -2.3185 -2.3185 -2.2827 -2.2827 -2.1890 -2.1890 -2.1604 -2.1604 -2.0830 -2.0830 -2.0379 -2.0379 -1.9996 -1.9996 0.2039 0.2039 0.3541 0.3541 0.4266 0.4266 0.6170 0.6170 0.8273 0.8273 1.0269 1.0269 1.1871 1.1871 1.2619 1.2619 1.3557 1.3557 1.4338 1.4338 1.5944 1.5944 1.7103 1.7103 1.8682 1.8682 1.9912 1.9912 2.1371 2.1371 2.3049 2.3049 2.4481 2.4481 2.5480 2.5480 3.0215 3.0215 3.1152 3.1152 3.3141 3.3141 3.3864 3.3864 3.4487 3.4487 3.5246 3.5246 3.6568 3.6568 3.7414 3.7414 3.7857 3.7857 3.8101 3.8101 4.0534 4.0534 4.1661 4.1661 4.3278 4.3278 4.4396 4.4396 6.8849 6.8849 7.0263 7.0263 7.8877 7.8877 8.3012 8.3012 8.4045 8.4045 8.6398 8.6398 8.7378 8.7378 8.8423 8.8423 9.1179 9.1179 9.3148 9.3148 9.4206 9.4206 9.6978 9.6978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4410-0.2065 ( 40913 PWs) bands (ev): -14.8851 -14.8851 -14.8746 -14.8746 -14.8234 -14.8234 -14.7923 -14.7923 -8.8417 -8.8417 -8.8177 -8.8177 -7.3082 -7.3082 -7.2702 -7.2702 -7.1352 -7.1352 -7.1064 -7.1064 -6.8350 -6.8350 -6.8165 -6.8165 -3.7522 -3.7522 -3.6899 -3.6899 -3.6388 -3.6388 -3.5916 -3.5916 -2.9422 -2.9422 -2.8997 -2.8997 -2.4201 -2.4201 -2.3327 -2.3327 -2.2771 -2.2771 -2.2457 -2.2457 -2.1467 -2.1467 -2.0872 -2.0872 -2.0285 -2.0285 -2.0076 -2.0076 0.1669 0.1669 0.3626 0.3626 0.4434 0.4434 0.6422 0.6422 0.8358 0.8358 0.9851 0.9851 1.1583 1.1583 1.2898 1.2898 1.3606 1.3606 1.4374 1.4374 1.5898 1.5898 1.7109 1.7109 1.8880 1.8880 1.9984 1.9984 2.1558 2.1558 2.3015 2.3015 2.4587 2.4587 2.5197 2.5197 3.0216 3.0216 3.1179 3.1179 3.2139 3.2139 3.4166 3.4166 3.4959 3.4959 3.5641 3.5641 3.6557 3.6557 3.7323 3.7323 3.8087 3.8087 3.8300 3.8300 4.0662 4.0662 4.1984 4.1984 4.3083 4.3083 4.4753 4.4753 6.8529 6.8529 6.9100 6.9100 7.9649 7.9649 8.2333 8.2333 8.4449 8.4449 8.5358 8.5358 8.7599 8.7599 8.8158 8.8158 8.9251 8.9251 9.1692 9.1692 9.3181 9.3181 9.5994 9.5994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.1026 ev ! total energy = -534.39721698 Ry Harris-Foulkes estimate = -534.39721697 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -145.71520145 Ry hartree contribution = 129.34560205 Ry xc contribution = -135.43984531 Ry ewald contribution = -382.58777227 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file Cs2AgSbS4.save init_run : 12.07s CPU 12.66s WALL ( 1 calls) electrons : 1037.71s CPU 1070.05s WALL ( 1 calls) Called by init_run: wfcinit : 9.90s CPU 10.17s WALL ( 1 calls) potinit : 0.31s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 898.83s CPU 918.53s WALL ( 27 calls) sum_band : 115.83s CPU 122.00s WALL ( 27 calls) v_of_rho : 0.50s CPU 0.49s WALL ( 28 calls) v_h : 0.06s CPU 0.04s WALL ( 28 calls) v_xc : 0.44s CPU 0.44s WALL ( 28 calls) newd : 22.56s CPU 29.20s WALL ( 28 calls) mix_rho : 0.63s CPU 0.64s WALL ( 27 calls) Called by c_bands: init_us_2 : 6.84s CPU 6.76s WALL ( 770 calls) cegterg : 791.11s CPU 810.26s WALL ( 378 calls) Called by sum_band: sum_band:bec : 5.84s CPU 5.79s WALL ( 378 calls) addusdens : 10.11s CPU 15.96s WALL ( 27 calls) Called by *egterg: h_psi : 532.62s CPU 534.57s WALL ( 1587 calls) s_psi : 73.90s CPU 73.84s WALL ( 1587 calls) g_psi : 2.14s CPU 2.23s WALL ( 1195 calls) cdiaghg : 53.52s CPU 54.05s WALL ( 1573 calls) cegterg:over : 47.86s CPU 47.86s WALL ( 1195 calls) cegterg:upda : 52.49s CPU 52.42s WALL ( 1195 calls) cegterg:last : 15.35s CPU 15.36s WALL ( 378 calls) cdiaghg:chol : 3.39s CPU 3.46s WALL ( 1573 calls) cdiaghg:inve : 2.65s CPU 2.68s WALL ( 1573 calls) cdiaghg:para : 4.60s CPU 4.67s WALL ( 3146 calls) Called by h_psi: h_psi:vloc : 369.58s CPU 371.48s WALL ( 1587 calls) h_psi:vnl : 158.70s CPU 158.71s WALL ( 1587 calls) add_vuspsi : 82.07s CPU 82.12s WALL ( 1587 calls) General routines calbec : 102.90s CPU 102.88s WALL ( 1965 calls) fft : 0.95s CPU 0.94s WALL ( 528 calls) fftw : 408.62s CPU 411.32s WALL ( 721088 calls) Parallel routines fft_scatter : 93.46s CPU 95.73s WALL ( 721616 calls) PWSCF : 17m42.43s CPU 18m20.27s WALL This run was terminated on: 19:31:55 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=