Program PWSCF v.5.1.1 starts on 17Oct2015 at 18:42:55 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 19 5 919 603 95 Max 26 20 6 923 621 102 Sum 1209 919 273 44171 29209 4731 bravais-lattice index = 14 lattice parameter (alat) = 6.8181 a.u. unit-cell volume = 694.3265 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.818131 celldm(2)= 1.350610 celldm(3)= 1.621951 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 1.350610 0.000000 ) a(3) = ( 0.000000 0.000000 1.621951 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.740406 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616541 ) PseudoPot. # 1 for S read from file: /home/autes/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 Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 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: /home/autes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Co 9.00 58.93320 Co( 1.00) Sb 5.00 121.76000 Sb( 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 [0,0,1] 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 ) ( 0.8109756 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8109756 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1541353), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3082707), wk = 0.0083333 k( 4) = ( 0.0000000 0.1480813 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1480813 0.1541353), wk = 0.0333333 k( 6) = ( 0.0000000 0.1480813 -0.3082707), wk = 0.0166667 k( 7) = ( 0.0000000 0.2961625 -0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.2961625 0.1541353), wk = 0.0333333 k( 9) = ( 0.0000000 0.2961625 -0.3082707), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.1541353), wk = 0.0333333 k( 12) = ( 0.1666667 -0.0000000 -0.3082707), wk = 0.0166667 k( 13) = ( 0.1666667 0.1480813 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1480813 0.1541353), wk = 0.0666667 k( 15) = ( 0.1666667 0.1480813 -0.3082707), wk = 0.0333333 k( 16) = ( 0.1666667 0.2961625 -0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.2961625 0.1541353), wk = 0.0666667 k( 18) = ( 0.1666667 0.2961625 -0.3082707), wk = 0.0333333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.1541353), wk = 0.0333333 k( 21) = ( 0.3333333 -0.0000000 -0.3082707), wk = 0.0166667 k( 22) = ( 0.3333333 0.1480813 -0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.1480813 0.1541353), wk = 0.0666667 k( 24) = ( 0.3333333 0.1480813 -0.3082707), wk = 0.0333333 k( 25) = ( 0.3333333 0.2961625 -0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.2961625 0.1541353), wk = 0.0666667 k( 27) = ( 0.3333333 0.2961625 -0.3082707), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.1541353), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.3082707), wk = 0.0083333 k( 31) = ( -0.5000000 0.1480813 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.1480813 0.1541353), wk = 0.0333333 k( 33) = ( -0.5000000 0.1480813 -0.3082707), wk = 0.0166667 k( 34) = ( -0.5000000 0.2961625 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.2961625 0.1541353), wk = 0.0333333 k( 36) = ( -0.5000000 0.2961625 -0.3082707), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0333333 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0333333 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0333333 k( 12) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0166667 k( 13) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2000000 0.2500000), wk = 0.0666667 k( 15) = ( 0.1666667 0.2000000 -0.5000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.4000000 0.2500000), wk = 0.0666667 k( 18) = ( 0.1666667 0.4000000 -0.5000000), wk = 0.0333333 k( 19) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0333333 k( 21) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0166667 k( 22) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0666667 k( 24) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0333333 k( 25) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0666667 k( 27) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0083333 k( 31) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0333333 k( 33) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0166667 k( 34) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0333333 k( 36) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 Dense grid: 44171 G-vectors FFT dimensions: ( 36, 45, 60) Smooth grid: 29209 G-vectors FFT dimensions: ( 30, 40, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 168, 48) NL pseudopotentials 0.26 Mb ( 84, 204) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 922) G-vector shells 0.00 Mb ( 474) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 168, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.30 Mb ( 204, 2, 48) Arrays for rho mixing 0.40 Mb ( 3240, 8) Initial potential from superposition of free atoms starting charge 39.99820, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 78.1 secs per-process dynamical memory: 41.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 89.3 secs total energy = -233.05048370 Ry Harris-Foulkes estimate = -234.39491288 Ry estimated scf accuracy < 2.81239784 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.03E-03, avg # of iterations = 4.4 total cpu time spent up to now is 99.2 secs total energy = -233.10833098 Ry Harris-Foulkes estimate = -235.21161285 Ry estimated scf accuracy < 12.20667451 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.03E-03, avg # of iterations = 3.0 total cpu time spent up to now is 107.5 secs total energy = -234.09985310 Ry Harris-Foulkes estimate = -234.12911009 Ry estimated scf accuracy < 0.40846705 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.1 total cpu time spent up to now is 114.5 secs total energy = -234.11323897 Ry Harris-Foulkes estimate = -234.13522423 Ry estimated scf accuracy < 0.11054443 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 1.8 total cpu time spent up to now is 120.9 secs total energy = -234.11802648 Ry Harris-Foulkes estimate = -234.12032119 Ry estimated scf accuracy < 0.01049647 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-05, avg # of iterations = 3.8 total cpu time spent up to now is 131.2 secs total energy = -234.12035771 Ry Harris-Foulkes estimate = -234.12129610 Ry estimated scf accuracy < 0.01680141 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-05, avg # of iterations = 2.0 total cpu time spent up to now is 137.8 secs total energy = -234.12047904 Ry Harris-Foulkes estimate = -234.12087478 Ry estimated scf accuracy < 0.00242633 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.07E-06, avg # of iterations = 2.1 total cpu time spent up to now is 145.8 secs total energy = -234.12058787 Ry Harris-Foulkes estimate = -234.12109159 Ry estimated scf accuracy < 0.00423349 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.07E-06, avg # of iterations = 2.0 total cpu time spent up to now is 152.7 secs total energy = -234.12075013 Ry Harris-Foulkes estimate = -234.12076900 Ry estimated scf accuracy < 0.00008664 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.1 total cpu time spent up to now is 162.1 secs total energy = -234.12077451 Ry Harris-Foulkes estimate = -234.12079616 Ry estimated scf accuracy < 0.00011162 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 171.5 secs total energy = -234.12078631 Ry Harris-Foulkes estimate = -234.12078403 Ry estimated scf accuracy < 0.00000522 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.8 total cpu time spent up to now is 180.1 secs total energy = -234.12079054 Ry Harris-Foulkes estimate = -234.12078756 Ry estimated scf accuracy < 0.00000134 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 189.5 secs total energy = -234.12079349 Ry Harris-Foulkes estimate = -234.12079265 Ry estimated scf accuracy < 0.00000345 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-09, avg # of iterations = 2.2 total cpu time spent up to now is 197.8 secs total energy = -234.12079463 Ry Harris-Foulkes estimate = -234.12079448 Ry estimated scf accuracy < 0.00000028 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.99E-10, avg # of iterations = 3.0 total cpu time spent up to now is 207.3 secs total energy = -234.12079654 Ry Harris-Foulkes estimate = -234.12079654 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 217.1 secs total energy = -234.12079702 Ry Harris-Foulkes estimate = -234.12079694 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 224.6 secs total energy = -234.12079704 Ry Harris-Foulkes estimate = -234.12079703 Ry estimated scf accuracy < 0.00000015 Ry iteration # 18 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 232.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3619 PWs) bands (ev): -5.0785 -5.0785 -3.4168 -3.4168 0.2284 0.2284 0.5242 0.5242 3.2935 3.2935 4.8066 4.8066 5.3746 5.3746 6.0682 6.0682 6.2195 6.2195 6.4579 6.4579 6.5816 6.5816 7.5864 7.5864 7.8785 7.8785 8.2596 8.2596 8.5080 8.5080 8.6525 8.6525 8.6888 8.6888 8.7800 8.7800 9.0725 9.0725 9.9133 9.9133 10.4409 10.4409 12.1070 12.1070 13.3740 13.3740 13.4748 13.4748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1541 ( 3694 PWs) bands (ev): -4.8879 -4.8879 -3.7350 -3.7350 0.3081 0.3081 0.5377 0.5377 3.4574 3.4574 4.8127 4.8127 5.0268 5.0268 5.9810 5.9810 6.2601 6.2601 6.5189 6.5189 6.5562 6.5562 7.8975 7.8975 8.3183 8.3183 8.3652 8.3652 8.4407 8.4407 8.5085 8.5085 8.8322 8.8322 8.8773 8.8773 9.0402 9.0402 9.7692 9.7692 10.5866 10.5866 11.8890 11.8890 12.7816 12.7816 13.3493 13.3493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3083 ( 3640 PWs) bands (ev): -4.3706 -4.3706 -4.3706 -4.3706 0.4683 0.4683 0.4683 0.4683 3.9296 3.9296 3.9296 3.9296 5.5578 5.5578 5.5578 5.5578 6.3859 6.3859 6.3859 6.3859 7.6283 7.6283 7.6283 7.6283 8.0952 8.0952 8.0952 8.0952 8.5948 8.5948 8.5948 8.5948 8.9616 8.9616 8.9616 8.9616 9.3470 9.3470 9.3470 9.3470 11.3232 11.3232 11.3232 11.3232 12.5191 12.5191 12.5191 12.5191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1481-0.0000 ( 3646 PWs) bands (ev): -4.9212 -4.9196 -3.3988 -3.3955 -0.6099 -0.6078 0.7296 0.7300 4.0655 4.1181 4.3027 4.3383 4.5782 4.6048 6.1594 6.1617 6.2366 6.2609 6.5536 6.5624 7.3571 7.3880 7.7739 7.7978 7.9054 7.9317 8.3764 8.4049 8.5770 8.5994 8.6656 8.6738 8.7225 8.7338 8.7622 8.8324 9.2426 9.2849 10.1090 10.1135 10.7473 10.8167 12.1026 12.2036 12.5522 12.5662 12.7893 12.8636 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 0.9973 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1481 0.1541 ( 3658 PWs) bands (ev): -4.7390 -4.7372 -3.6728 -3.6698 -0.4835 -0.4814 0.4969 0.5003 3.8463 3.8586 4.4190 4.4407 5.3449 5.3476 6.2014 6.2030 6.2901 6.3416 6.4769 6.4818 7.0035 7.0676 7.9560 7.9671 8.0304 8.0528 8.4669 8.4726 8.5138 8.5374 8.5797 8.5836 8.8195 8.8249 8.8762 8.8861 9.1417 9.1752 9.8952 9.8982 10.8715 10.8922 11.9779 11.9884 12.5865 12.5951 12.7258 12.7466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1481-0.3083 ( 3690 PWs) bands (ev): -4.2510 -4.2510 -4.2486 -4.2486 -0.0529 -0.0529 -0.0497 -0.0497 4.1508 4.1508 4.1695 4.1695 6.0562 6.0562 6.0570 6.0570 6.3275 6.3275 6.3277 6.3277 7.5920 7.5920 7.6230 7.6230 8.2522 8.2522 8.2574 8.2574 8.5066 8.5066 8.5174 8.5174 8.9347 8.9347 8.9543 8.9543 9.3680 9.3680 9.3823 9.3823 11.1519 11.1519 11.1708 11.1708 12.7705 12.7705 12.8075 12.8075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2962-0.0000 ( 3656 PWs) bands (ev): -4.5755 -4.5741 -3.4280 -3.4263 -1.5100 -1.5090 1.0540 1.0546 3.3111 3.4049 3.4497 3.5365 6.1271 6.1284 6.3049 6.3269 6.4355 6.4639 6.4669 6.5115 7.6798 7.6859 8.0288 8.0554 8.1902 8.1975 8.3722 8.3812 8.4537 8.4938 8.5791 8.5847 8.8477 8.8799 9.2823 9.2904 9.4875 9.5537 10.3233 10.3245 11.2125 11.2282 11.3864 11.4007 11.5378 11.5564 12.8635 12.8991 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2962 0.1541 ( 3660 PWs) bands (ev): -4.4187 -4.4172 -3.5920 -3.5901 -1.3726 -1.3712 0.2609 0.2641 3.6533 3.6622 4.5038 4.5079 5.8300 5.8468 6.1549 6.1575 6.3784 6.3826 6.7130 6.7431 7.8157 7.8747 7.9563 7.9687 8.2062 8.2283 8.4313 8.4822 8.5449 8.5465 8.5888 8.5923 8.9453 8.9543 9.2118 9.2445 9.3290 9.3634 9.9838 9.9904 10.7871 10.8118 11.6656 11.6907 12.0092 12.1038 12.5084 12.6110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2962-0.3083 ( 3678 PWs) bands (ev): -4.0156 -4.0156 -4.0138 -4.0138 -0.7798 -0.7798 -0.7772 -0.7772 4.5113 4.5113 4.5199 4.5199 6.2381 6.2381 6.2386 6.2386 6.3012 6.3012 6.3096 6.3096 7.9271 7.9271 7.9534 7.9534 8.3987 8.3987 8.4202 8.4202 8.5317 8.5317 8.5487 8.5487 9.2545 9.2545 9.2700 9.2700 9.4666 9.4666 9.4742 9.4742 10.8737 10.8737 10.8920 10.8920 12.3155 12.3155 12.3267 12.3267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 3665 PWs) bands (ev): -4.8780 -4.8768 -3.3841 -3.3834 0.3457 0.3472 0.7047 0.7080 3.5692 3.5698 4.6237 4.7033 5.4272 5.4290 5.5648 5.5856 5.9888 6.1828 6.2759 6.3021 6.3863 6.4308 7.5160 7.6057 7.6481 7.6936 8.0991 8.1133 8.4336 8.4420 8.5007 8.5662 8.5944 8.7016 8.7328 8.7469 9.2585 9.2944 9.7079 9.7506 10.6072 10.6446 11.6113 11.7160 11.9294 11.9479 12.8175 12.8562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1541 ( 3659 PWs) bands (ev): -4.6983 -4.6971 -3.6529 -3.6521 0.4081 0.4093 0.6452 0.6463 3.7055 3.7065 4.9018 4.9109 5.1804 5.1986 5.4387 5.4595 5.8589 5.8667 6.3156 6.3275 6.4098 6.4947 7.6818 7.7546 7.8162 7.8288 8.2740 8.2883 8.4270 8.4387 8.4545 8.4799 8.7757 8.8083 8.8847 8.9068 9.2510 9.2730 9.6000 9.6263 10.8618 10.9069 11.8219 11.8356 11.9621 11.9890 12.0822 12.1928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3083 ( 3656 PWs) bands (ev): -4.2189 -4.2189 -4.2175 -4.2175 0.5349 0.5349 0.5395 0.5395 4.1016 4.1016 4.1244 4.1244 5.4540 5.4540 5.4997 5.4997 6.1086 6.1086 6.1336 6.1336 7.1689 7.1689 7.1950 7.1950 7.9230 7.9230 8.0007 8.0007 8.5061 8.5061 8.5426 8.5426 8.8770 8.8770 8.9232 8.9232 9.3930 9.3930 9.4750 9.4750 11.5472 11.5472 11.6335 11.6335 11.9798 11.9798 12.2048 12.2048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1481-0.0000 ( 3663 PWs) bands (ev): -4.7306 -4.7287 -3.3676 -3.3643 -0.4083 -0.4064 0.8993 0.9032 4.1868 4.2563 4.4040 4.4531 4.5820 4.6181 5.5107 5.5120 6.2184 6.2336 6.4403 6.4564 7.1693 7.1848 7.4486 7.4920 7.7539 7.7897 8.1736 8.1966 8.4026 8.4318 8.5077 8.5473 8.6306 8.7134 8.8277 8.8719 9.3766 9.3976 9.8133 9.8419 10.8613 10.8957 11.2585 11.3229 12.1671 12.3153 12.5155 12.6251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1481 0.1541 ( 3658 PWs) bands (ev): -4.5598 -4.5577 -3.5991 -3.5959 -0.2911 -0.2892 0.6340 0.6374 3.9851 4.0246 4.4292 4.4647 5.1527 5.1874 5.7387 5.7408 6.0728 6.0960 6.5228 6.5756 6.9715 7.0755 7.4980 7.5615 7.7454 7.7858 8.1754 8.2140 8.4565 8.4746 8.5398 8.5679 8.7632 8.8137 8.8850 8.9342 9.3141 9.3287 9.6481 9.7095 10.9313 10.9462 11.3012 11.3431 11.6609 11.7738 12.5457 12.5972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1481-0.3083 ( 3656 PWs) bands (ev): -4.1105 -4.1105 -4.1077 -4.1077 0.1034 0.1034 0.1079 0.1079 4.1206 4.1206 4.1639 4.1639 5.8257 5.8257 5.8520 5.8520 6.2421 6.2421 6.2815 6.2815 7.2767 7.2767 7.3385 7.3385 7.9694 7.9694 8.0495 8.0495 8.4511 8.4511 8.4828 8.4828 8.8587 8.8587 8.8925 8.8925 9.4194 9.4194 9.4983 9.4983 11.0577 11.0577 11.1295 11.1295 11.8459 11.8459 11.9403 11.9403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2962-0.0000 ( 3652 PWs) bands (ev): -4.4138 -4.4124 -3.3876 -3.3848 -1.2496 -1.2473 1.1745 1.1778 3.5097 3.6172 3.6821 3.7791 5.6110 5.6194 5.8231 5.8378 6.3020 6.3119 6.5801 6.6237 7.2119 7.2936 7.6058 7.6167 7.9800 8.0660 8.2810 8.2853 8.4065 8.4181 8.5672 8.6050 8.7067 8.7634 9.0086 9.0278 9.6476 9.7010 9.7150 9.7656 10.4942 10.5303 11.4697 11.5605 11.9219 12.0063 12.1901 12.3103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2962 0.1541 ( 3663 PWs) bands (ev): -4.2687 -4.2671 -3.5298 -3.5273 -1.1051 -1.1030 0.4568 0.4603 3.7515 3.7794 4.5113 4.5399 5.2590 5.2842 5.7877 5.8020 6.4969 6.5107 6.6620 6.6930 7.4228 7.5174 7.7604 7.8119 7.9956 8.0133 8.2126 8.2392 8.3701 8.3833 8.5513 8.5662 8.8187 8.8671 8.9511 9.0161 9.4157 9.4686 9.5812 9.6561 10.7036 10.7460 11.0511 11.1163 11.7564 11.8662 12.3431 12.4875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2962-0.3083 ( 3666 PWs) bands (ev): -3.9026 -3.9026 -3.9003 -3.9003 -0.5298 -0.5298 -0.5269 -0.5269 4.3779 4.3779 4.4052 4.4052 5.5397 5.5397 5.5669 5.5669 6.6719 6.6719 6.7016 6.7016 7.8319 7.8319 7.8990 7.8990 8.0619 8.0619 8.1562 8.1562 8.4082 8.4082 8.4496 8.4496 8.9137 8.9137 8.9483 8.9483 9.4033 9.4033 9.4505 9.4505 10.9033 10.9033 10.9459 10.9459 11.5923 11.5923 11.7321 11.7321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 3641 PWs) bands (ev): -4.3497 -4.3476 -3.4097 -3.4093 0.6443 0.6479 1.0467 1.0504 3.8823 3.9682 4.3167 4.3194 5.1283 5.1475 5.3563 5.3652 5.7444 5.7449 5.9253 5.9622 6.0455 6.1699 7.1479 7.2878 7.4470 7.5401 7.9449 8.0841 8.3284 8.3612 8.5445 8.5698 8.6877 8.7032 8.7187 8.7383 9.2342 9.2935 9.3824 9.4180 10.5049 10.5409 10.8813 10.9318 11.3441 11.3561 11.8198 11.9096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1541 ( 3645 PWs) bands (ev): -4.2121 -4.2102 -3.5392 -3.5391 0.6366 0.6394 0.8347 0.8348 4.1361 4.1656 4.4515 4.4669 4.6037 4.6102 5.5572 5.5601 5.5972 5.6145 6.1560 6.1687 6.3598 6.4837 7.1803 7.2041 7.7202 7.7651 7.8007 7.8581 8.3089 8.3258 8.4251 8.4292 8.7402 8.7607 8.8448 8.8567 9.1970 9.2533 9.2835 9.2863 10.5210 10.5593 10.8361 10.8409 11.3853 11.4206 11.6885 11.6927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3083 ( 3656 PWs) bands (ev): -3.8738 -3.8738 -3.8715 -3.8715 0.6466 0.6466 0.6528 0.6528 4.1648 4.1648 4.2324 4.2324 5.0143 5.0143 5.0961 5.0961 6.0796 6.0796 6.1148 6.1148 6.8602 6.8602 6.8896 6.8896 7.9344 7.9344 8.0136 8.0136 8.3442 8.3442 8.3705 8.3705 8.6514 8.6514 8.7010 8.7010 9.2052 9.2052 9.2805 9.2805 10.3915 10.3915 10.4461 10.4461 11.8151 11.8151 11.9195 11.9195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1481-0.0000 ( 3666 PWs) bands (ev): -4.2351 -4.2329 -3.3863 -3.3836 0.1366 0.1379 1.1543 1.1604 4.1072 4.1797 4.3054 4.3933 4.5442 4.5906 5.2410 5.2953 5.8546 5.8706 6.1287 6.1468 6.6652 6.8074 7.1338 7.2831 7.3534 7.4093 7.5735 7.6529 8.2903 8.3244 8.5599 8.5801 8.6375 8.6610 8.7784 8.8007 9.2114 9.2550 9.3508 9.3597 10.5594 10.5897 10.9180 10.9543 11.3974 11.4623 11.7313 11.8652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1481 0.1541 ( 3651 PWs) bands (ev): -4.1070 -4.1044 -3.4989 -3.4956 0.2105 0.2122 0.8817 0.8847 3.7747 3.8520 4.1493 4.2139 4.9722 5.0305 5.3459 5.3785 5.8544 5.8736 6.4180 6.4404 6.6772 6.7983 6.9817 7.0183 7.4775 7.5983 7.9296 7.9670 8.3289 8.3580 8.4875 8.5230 8.7308 8.7801 8.8078 8.8209 9.1933 9.2241 9.2375 9.2666 10.4055 10.4277 10.7791 10.8205 11.2266 11.2624 12.4692 12.5148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1481-0.3083 ( 3644 PWs) bands (ev): -3.7965 -3.7965 -3.7930 -3.7930 0.4637 0.4637 0.4687 0.4687 3.7245 3.7245 3.8050 3.8050 5.4261 5.4261 5.4615 5.4615 6.1757 6.1757 6.2615 6.2615 6.7783 6.7783 6.8670 6.8670 7.9907 7.9907 8.0438 8.0438 8.4089 8.4089 8.4444 8.4444 8.7374 8.7374 8.7877 8.7877 9.1511 9.1511 9.2046 9.2046 10.4147 10.4147 10.4622 10.4622 12.0586 12.0586 12.1556 12.1556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2962-0.0000 ( 3659 PWs) bands (ev): -4.0042 -4.0026 -3.3679 -3.3645 -0.5052 -0.5004 1.2234 1.2325 3.9522 4.0489 4.3752 4.4607 4.8129 4.8231 4.9571 4.9751 5.9408 5.9993 6.0895 6.1488 6.2981 6.4338 7.2930 7.3316 7.4603 7.5408 7.7083 7.7245 8.4405 8.4806 8.5643 8.5885 8.6281 8.6537 8.8327 8.8574 9.1141 9.1285 9.3194 9.4182 10.3963 10.4165 10.7270 10.7501 11.7552 11.9037 12.2093 12.3708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2962 0.1541 ( 3655 PWs) bands (ev): -3.8997 -3.8978 -3.4411 -3.4379 -0.3596 -0.3558 0.8350 0.8404 3.6708 3.7519 4.3248 4.3889 4.4130 4.4492 5.3582 5.3771 5.8282 5.8613 6.5043 6.5214 6.8352 6.9883 7.3136 7.3922 7.5938 7.6122 7.9086 7.9337 8.4572 8.4970 8.5373 8.5677 8.7138 8.7531 8.8098 8.8264 9.1044 9.1288 9.2078 9.2780 10.5473 10.5801 10.9089 10.9390 11.8395 11.9778 12.3278 12.5081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2962-0.3083 ( 3672 PWs) bands (ev): -3.6559 -3.6559 -3.6532 -3.6532 0.1230 0.1230 0.1259 0.1259 3.7883 3.7883 3.8511 3.8511 4.7309 4.7309 4.7848 4.7848 6.4873 6.4873 6.5280 6.5280 7.2886 7.2886 7.4033 7.4033 8.0918 8.0918 8.1543 8.1543 8.4121 8.4121 8.4397 8.4397 8.8234 8.8234 8.8939 8.8939 9.0316 9.0316 9.1052 9.1052 10.9744 10.9744 11.0209 11.0209 11.9512 11.9512 12.0302 12.0302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 3678 PWs) bands (ev): -3.7452 -3.7452 -3.7432 -3.7432 0.9848 0.9848 0.9880 0.9880 4.1339 4.1339 4.2026 4.2026 5.0959 5.0959 5.1254 5.1254 5.5217 5.5217 5.5289 5.5289 6.5599 6.5599 6.7138 6.7138 7.5809 7.5809 7.6892 7.6892 8.4358 8.4358 8.4436 8.4436 8.7844 8.7844 8.8236 8.8236 9.1452 9.1452 9.1481 9.1481 10.8879 10.8879 10.9586 10.9586 11.1606 11.1606 11.2510 11.2510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1541 ( 3640 PWs) bands (ev): -3.7101 -3.7094 -3.7092 -3.7070 0.8276 0.8282 0.8295 0.8326 3.9399 3.9738 3.9821 3.9862 5.1631 5.1795 5.2280 5.2324 5.8801 5.9143 5.9244 5.9348 6.8284 6.8320 6.9789 7.0100 7.3875 7.3965 7.4931 7.5367 8.3180 8.3365 8.3415 8.3584 8.7241 8.7303 8.7534 8.8016 9.0254 9.0275 9.0430 9.0570 10.3245 10.3310 10.3327 10.3532 11.6028 11.6492 11.6797 11.7290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3083 ( 3612 PWs) bands (ev): -3.6736 -3.6736 -3.6711 -3.6711 0.6756 0.6756 0.6776 0.6776 3.8503 3.8503 3.8816 3.8816 5.3246 5.3246 5.3657 5.3657 6.0448 6.0448 6.0828 6.0828 6.8228 6.8228 6.8288 6.8288 8.0140 8.0140 8.0689 8.0689 8.2929 8.2929 8.3124 8.3124 8.4069 8.4069 8.4083 8.4083 8.9744 8.9744 8.9763 8.9763 9.9860 9.9860 10.0244 10.0244 11.6397 11.6397 11.7173 11.7173 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1481 0.0000 ( 3642 PWs) bands (ev): -3.6826 -3.6826 -3.6798 -3.6798 0.8203 0.8203 0.8231 0.8231 4.1799 4.1799 4.2558 4.2558 4.7875 4.7875 4.8041 4.8041 5.7742 5.7742 5.7985 5.7985 6.6803 6.6803 6.8506 6.8506 7.4515 7.4515 7.5884 7.5884 8.3640 8.3640 8.4180 8.4180 8.7518 8.7518 8.7894 8.7894 9.0050 9.0050 9.0334 9.0334 10.6454 10.6454 10.7144 10.7144 11.1285 11.1285 11.1959 11.1959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1481 0.1541 ( 3654 PWs) bands (ev): -3.6511 -3.6507 -3.6482 -3.6469 0.7300 0.7308 0.7780 0.7796 3.4483 3.4959 3.8425 3.8814 5.2699 5.2833 5.4740 5.4762 5.6002 5.6062 5.9987 6.0181 6.7457 6.7542 6.8906 6.9068 7.5053 7.5065 7.6284 7.6623 8.3753 8.4007 8.4824 8.4956 8.7024 8.7105 8.7848 8.8210 8.9652 8.9761 9.0466 9.0547 10.2746 10.2892 10.7610 10.7836 11.6201 11.7064 11.8555 11.9029 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 0.0019 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1481-0.3083 ( 3628 PWs) bands (ev): -3.6181 -3.6181 -3.6143 -3.6143 0.6772 0.6772 0.6788 0.6788 3.3711 3.3711 3.4536 3.4536 5.2737 5.2737 5.3166 5.3166 6.1514 6.1514 6.2685 6.2685 6.6590 6.6590 6.7305 6.7305 8.0774 8.0774 8.1383 8.1383 8.4187 8.4187 8.4585 8.4585 8.5533 8.5533 8.5938 8.5938 8.9757 8.9757 8.9865 8.9865 10.2943 10.2943 10.3312 10.3312 12.1903 12.1903 12.3218 12.3218 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2962 0.0000 ( 3628 PWs) bands (ev): -3.5722 -3.5722 -3.5691 -3.5691 0.5263 0.5263 0.5354 0.5354 4.3218 4.3218 4.3713 4.3713 5.0059 5.0059 5.0653 5.0653 5.3467 5.3467 5.3946 5.3946 6.5857 6.5857 6.8052 6.8052 7.2038 7.2038 7.2752 7.2752 8.4816 8.4816 8.5409 8.5409 8.7390 8.7390 8.7732 8.7732 8.9470 8.9470 8.9678 8.9678 10.5053 10.5053 10.5295 10.5295 11.9735 11.9735 12.1308 12.1308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2962 0.1541 ( 3672 PWs) bands (ev): -3.5465 -3.5463 -3.5444 -3.5427 0.5589 0.5592 0.5831 0.5857 3.5602 3.6137 3.8307 3.8620 4.4656 4.4978 4.6305 4.6817 6.0591 6.0833 6.0841 6.0905 6.8006 6.8526 7.1810 7.2168 7.5182 7.5681 7.6305 7.6389 8.5376 8.5563 8.5709 8.5815 8.7190 8.7309 8.8631 8.8723 8.9476 8.9614 8.9940 9.0018 10.6258 10.6429 10.8789 10.9131 11.9152 12.0049 12.1601 12.2785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2962-0.3083 ( 3672 PWs) bands (ev): -3.5200 -3.5200 -3.5172 -3.5172 0.6117 0.6117 0.6134 0.6134 3.3300 3.3300 3.4160 3.4160 4.1387 4.1387 4.2234 4.2234 6.4755 6.4755 6.5027 6.5027 7.1382 7.1382 7.2393 7.2393 8.1274 8.1274 8.1777 8.1777 8.3995 8.3995 8.4370 8.4370 8.8703 8.8703 8.8979 8.8979 8.9891 8.9891 9.0035 9.0035 11.0927 11.0927 11.1436 11.1436 12.3049 12.3049 12.4460 12.4460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1896 ev ! total energy = -234.12079714 Ry Harris-Foulkes estimate = -234.12079709 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.64569296 Ry hartree contribution = 51.23348829 Ry xc contribution = -100.32562622 Ry ewald contribution = -155.38296471 Ry smearing contrib. (-TS) = -0.00000155 Ry convergence has been achieved in 18 iterations Writing output data file CoSbS.save init_run : 6.39s CPU 28.06s WALL ( 1 calls) electrons : 151.52s CPU 155.13s WALL ( 1 calls) Called by init_run: wfcinit : 3.07s CPU 5.44s WALL ( 1 calls) potinit : 0.60s CPU 3.22s WALL ( 1 calls) Called by electrons: c_bands : 125.12s CPU 126.12s WALL ( 18 calls) sum_band : 19.17s CPU 19.85s WALL ( 18 calls) v_of_rho : 0.50s CPU 1.42s WALL ( 19 calls) v_h : 0.04s CPU 0.06s WALL ( 19 calls) v_xc : 0.44s CPU 0.86s WALL ( 19 calls) newd : 6.11s CPU 6.57s WALL ( 19 calls) mix_rho : 0.87s CPU 1.70s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.50s WALL ( 1332 calls) cegterg : 117.20s CPU 117.90s WALL ( 648 calls) Called by sum_band: sum_band:bec : 3.48s CPU 3.62s WALL ( 648 calls) addusdens : 1.62s CPU 1.63s WALL ( 18 calls) Called by *egterg: h_psi : 61.98s CPU 63.68s WALL ( 2375 calls) s_psi : 12.74s CPU 12.92s WALL ( 2375 calls) g_psi : 0.10s CPU 0.12s WALL ( 1691 calls) cdiaghg : 24.46s CPU 25.23s WALL ( 2339 calls) cegterg:over : 9.29s CPU 8.68s WALL ( 1691 calls) cegterg:upda : 1.12s CPU 1.88s WALL ( 1691 calls) cegterg:last : 0.59s CPU 0.83s WALL ( 648 calls) Called by h_psi: h_psi:vloc : 39.07s CPU 39.78s WALL ( 2375 calls) h_psi:vnl : 22.84s CPU 23.75s WALL ( 2375 calls) add_vuspsi : 8.68s CPU 9.45s WALL ( 2375 calls) General routines calbec : 19.26s CPU 18.91s WALL ( 3023 calls) fft : 1.31s CPU 3.16s WALL ( 573 calls) ffts : 0.07s CPU 0.12s WALL ( 148 calls) fftw : 44.75s CPU 45.11s WALL ( 397792 calls) interpolate : 0.17s CPU 0.45s WALL ( 148 calls) Parallel routines fft_scatter : 32.26s CPU 32.59s WALL ( 398513 calls) PWSCF : 2m47.04s CPU 3m58.78s WALL This run was terminated on: 18:46:50 17Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=