Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:34:42 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), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 43 33 9 1693 1143 179 Max 44 34 10 1700 1158 186 Sum 1393 1073 315 54247 36835 5865 bravais-lattice index = 14 lattice parameter (alat) = 7.3359 a.u. unit-cell volume = 874.6061 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 7.335916 celldm(2)= 1.365533 celldm(3)= 1.622360 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 1.365533 0.000000 ) a(3) = ( 0.000000 0.000000 1.622360 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.732315 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616386 ) PseudoPot. # 1 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. # 2 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Co 9.00 58.93320 Co( 1.00) Te 6.00 127.60000 Te( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6827666 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8111798 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6827666 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8111798 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6827666 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8111798 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6827666 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8111798 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 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 0.1540965), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3081931), wk = 0.0083333 k( 4) = ( 0.0000000 0.1464629 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1464629 0.1540965), wk = 0.0333333 k( 6) = ( 0.0000000 0.1464629 -0.3081931), wk = 0.0166667 k( 7) = ( 0.0000000 0.2929259 -0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.2929259 0.1540965), wk = 0.0333333 k( 9) = ( 0.0000000 0.2929259 -0.3081931), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.1540965), wk = 0.0333333 k( 12) = ( 0.1666667 -0.0000000 -0.3081931), wk = 0.0166667 k( 13) = ( 0.1666667 0.1464629 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1464629 0.1540965), wk = 0.0666667 k( 15) = ( 0.1666667 0.1464629 -0.3081931), wk = 0.0333333 k( 16) = ( 0.1666667 0.2929259 -0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.2929259 0.1540965), wk = 0.0666667 k( 18) = ( 0.1666667 0.2929259 -0.3081931), wk = 0.0333333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.1540965), wk = 0.0333333 k( 21) = ( 0.3333333 -0.0000000 -0.3081931), wk = 0.0166667 k( 22) = ( 0.3333333 0.1464629 -0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.1464629 0.1540965), wk = 0.0666667 k( 24) = ( 0.3333333 0.1464629 -0.3081931), wk = 0.0333333 k( 25) = ( 0.3333333 0.2929259 -0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.2929259 0.1540965), wk = 0.0666667 k( 27) = ( 0.3333333 0.2929259 -0.3081931), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.1540965), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.3081931), wk = 0.0083333 k( 31) = ( -0.5000000 0.1464629 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.1464629 0.1540965), wk = 0.0333333 k( 33) = ( -0.5000000 0.1464629 -0.3081931), wk = 0.0166667 k( 34) = ( -0.5000000 0.2929259 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.2929259 0.1540965), wk = 0.0333333 k( 36) = ( -0.5000000 0.2929259 -0.3081931), 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: 54247 G-vectors FFT dimensions: ( 40, 50, 60) Smooth grid: 36835 G-vectors FFT dimensions: ( 32, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 298, 50) NL pseudopotentials 0.46 Mb ( 149, 204) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1695) G-vector shells 0.01 Mb ( 821) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 298, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.31 Mb ( 204, 2, 50) Arrays for rho mixing 0.49 Mb ( 4000, 8) Initial potential from superposition of free atoms starting charge 41.99856, renormalised to 42.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 46.5 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 10.4 secs total energy = -264.78772262 Ry Harris-Foulkes estimate = -266.99635005 Ry estimated scf accuracy < 4.55157558 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 17.1 secs total energy = -264.85974913 Ry Harris-Foulkes estimate = -268.63817443 Ry estimated scf accuracy < 22.39223614 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 23.1 secs total energy = -266.51718962 Ry Harris-Foulkes estimate = -266.52635487 Ry estimated scf accuracy < 0.06552321 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 3.9 total cpu time spent up to now is 30.4 secs total energy = -266.51477686 Ry Harris-Foulkes estimate = -266.54529710 Ry estimated scf accuracy < 0.05357029 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 3.0 total cpu time spent up to now is 36.9 secs total energy = -266.52258590 Ry Harris-Foulkes estimate = -266.54448647 Ry estimated scf accuracy < 0.13085383 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 1.6 total cpu time spent up to now is 41.6 secs total energy = -266.52908984 Ry Harris-Foulkes estimate = -266.52959040 Ry estimated scf accuracy < 0.00839341 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 3.0 total cpu time spent up to now is 46.7 secs total energy = -266.52971758 Ry Harris-Foulkes estimate = -266.52969050 Ry estimated scf accuracy < 0.00233331 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 2.9 total cpu time spent up to now is 51.7 secs total energy = -266.52958804 Ry Harris-Foulkes estimate = -266.52985945 Ry estimated scf accuracy < 0.00230052 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-06, avg # of iterations = 1.0 total cpu time spent up to now is 56.2 secs total energy = -266.52946825 Ry Harris-Foulkes estimate = -266.52966204 Ry estimated scf accuracy < 0.00076709 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 4.2 total cpu time spent up to now is 62.1 secs total energy = -266.52963306 Ry Harris-Foulkes estimate = -266.52963046 Ry estimated scf accuracy < 0.00005933 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 3.3 total cpu time spent up to now is 68.6 secs total energy = -266.52963348 Ry Harris-Foulkes estimate = -266.52965095 Ry estimated scf accuracy < 0.00013198 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 73.1 secs total energy = -266.52963495 Ry Harris-Foulkes estimate = -266.52963815 Ry estimated scf accuracy < 0.00001773 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-08, avg # of iterations = 2.2 total cpu time spent up to now is 77.9 secs total energy = -266.52963606 Ry Harris-Foulkes estimate = -266.52963631 Ry estimated scf accuracy < 0.00000155 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-09, avg # of iterations = 3.9 total cpu time spent up to now is 85.5 secs total energy = -266.52963681 Ry Harris-Foulkes estimate = -266.52963688 Ry estimated scf accuracy < 0.00000069 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.0 total cpu time spent up to now is 90.0 secs total energy = -266.52963680 Ry Harris-Foulkes estimate = -266.52963683 Ry estimated scf accuracy < 0.00000018 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 1.7 total cpu time spent up to now is 94.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4571 PWs) bands (ev): -4.5422 -4.5422 -2.0426 -2.0426 -1.6076 -1.6076 -0.9446 -0.9446 2.9282 2.9282 4.1544 4.1544 5.3913 5.3913 5.6273 5.6273 6.3077 6.3077 6.6138 6.6138 6.6879 6.6879 6.8684 6.8684 6.9969 6.9969 8.0237 8.0237 8.2782 8.2782 8.2927 8.2927 8.3697 8.3697 8.4820 8.4820 8.7230 8.7230 9.2944 9.2944 9.6356 9.6356 11.0001 11.0001 11.4995 11.4995 11.9373 11.9373 12.0419 12.0419 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 0.1541 ( 4606 PWs) bands (ev): -4.3374 -4.3374 -2.8542 -2.8542 -1.0686 -1.0686 -0.8970 -0.8970 3.1623 3.1623 4.4016 4.4016 4.8855 4.8855 5.7608 5.7608 6.0241 6.0241 6.5021 6.5021 6.7099 6.7099 7.0917 7.0917 7.7052 7.7052 8.0066 8.0066 8.1688 8.1688 8.1849 8.1849 8.4499 8.4499 8.4679 8.4679 8.6406 8.6406 9.1710 9.1710 9.6783 9.6783 10.3478 10.3478 11.1573 11.1573 11.6410 11.6410 11.9752 11.9752 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 0.0000-0.3082 ( 4590 PWs) bands (ev): -3.7453 -3.7453 -3.7453 -3.7453 -0.8476 -0.8476 -0.8476 -0.8476 3.7650 3.7650 3.7650 3.7650 5.4046 5.4046 5.4046 5.4046 6.5899 6.5899 6.5899 6.5899 6.7418 6.7418 6.7418 6.7418 7.5062 7.5062 7.5062 7.5062 8.3347 8.3347 8.3347 8.3347 8.5033 8.5033 8.5033 8.5033 8.8102 8.8102 8.8102 8.8102 9.9281 9.9281 9.9281 9.9281 11.2935 11.2935 11.2935 11.2935 11.9145 11.9145 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 0.7310 0.7310 0.7310 0.7310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1465-0.0000 ( 4588 PWs) bands (ev): -4.3465 -4.3465 -2.0866 -2.0866 -1.5735 -1.5735 -1.4792 -1.4792 3.5690 3.5690 4.0446 4.0446 4.1297 4.1297 6.2763 6.2763 6.4031 6.4031 6.8034 6.8034 6.8462 6.8462 7.0648 7.0648 7.5921 7.5921 8.1548 8.1548 8.2038 8.2038 8.3571 8.3571 8.3966 8.3966 8.4746 8.4746 8.6598 8.6598 9.5232 9.5232 9.8520 9.8520 10.9778 10.9778 11.3292 11.3292 11.4366 11.4366 11.6852 11.6852 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1465 0.1541 ( 4601 PWs) bands (ev): -4.1452 -4.1452 -2.7199 -2.7199 -1.5521 -1.5521 -1.1747 -1.1747 3.7043 3.7043 3.9408 3.9408 4.8866 4.8866 6.2381 6.2381 6.3539 6.3539 6.5964 6.5964 6.7277 6.7277 7.2383 7.2383 7.4235 7.4235 8.1203 8.1203 8.1852 8.1852 8.3230 8.3230 8.3608 8.3608 8.4788 8.4788 8.5712 8.5712 9.2770 9.2770 10.1091 10.1091 10.2851 10.2851 11.1429 11.1429 11.3303 11.3303 11.5490 11.5490 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 0.0000 0.0000 k = 0.0000 0.1465-0.3082 ( 4602 PWs) bands (ev): -3.5667 -3.5667 -3.5667 -3.5667 -1.2899 -1.2899 -1.2899 -1.2899 3.9741 3.9741 3.9741 3.9741 5.9059 5.9059 5.9059 5.9059 6.4854 6.4854 6.4854 6.4854 6.6404 6.6404 6.6404 6.6404 7.7000 7.7000 7.7000 7.7000 8.1805 8.1805 8.1805 8.1805 8.4828 8.4828 8.4828 8.4828 8.7768 8.7768 8.7768 8.7768 9.9381 9.9381 9.9381 9.9381 11.3371 11.3371 11.3371 11.3371 11.6833 11.6833 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 0.5660 0.5660 0.5660 0.5660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2929-0.0000 ( 4596 PWs) bands (ev): -3.7721 -3.7721 -2.8796 -2.8796 -1.6174 -1.6174 -1.5421 -1.5421 3.1519 3.1519 3.2582 3.2582 5.8584 5.8584 6.3750 6.3750 6.5662 6.5662 6.7277 6.7277 6.8958 6.8958 7.5291 7.5291 7.6801 7.6801 7.9557 7.9557 8.3879 8.3879 8.4147 8.4147 8.4972 8.4972 8.5793 8.5793 8.8148 8.8148 9.4865 9.4865 10.4388 10.4388 10.5331 10.5331 10.9080 10.9080 11.2125 11.2125 11.3341 11.3341 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 0.0000 0.0000 k = 0.0000 0.2929 0.1541 ( 4593 PWs) bands (ev): -3.5842 -3.5842 -2.7630 -2.7630 -2.1383 -2.1383 -1.6467 -1.6467 3.5155 3.5155 3.9643 3.9643 5.5817 5.5817 6.3884 6.3884 6.5346 6.5346 6.6367 6.6367 7.0513 7.0513 7.7053 7.7053 7.8128 7.8128 7.9303 7.9303 8.1400 8.1400 8.3012 8.3012 8.4149 8.4149 8.4645 8.4645 8.6578 8.6578 9.1846 9.1846 10.0577 10.0577 10.6008 10.6008 10.8092 10.8092 11.0117 11.0117 11.2174 11.2174 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2929-0.3082 ( 4592 PWs) bands (ev): -3.0700 -3.0700 -3.0700 -3.0700 -2.1408 -2.1408 -2.1408 -2.1408 4.4023 4.4023 4.4023 4.4023 5.6892 5.6892 5.6892 5.6892 6.4561 6.4561 6.4561 6.4561 7.4496 7.4496 7.4496 7.4496 8.0324 8.0324 8.0324 8.0324 8.1528 8.1528 8.1528 8.1528 8.4280 8.4280 8.4280 8.4280 8.7002 8.7002 8.7002 8.7002 9.7847 9.7847 9.7847 9.7847 10.8878 10.8878 10.8878 10.8878 11.6044 11.6044 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 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 4596 PWs) bands (ev): -4.3271 -4.3271 -2.0526 -2.0526 -1.4718 -1.4718 -0.8755 -0.8755 3.1693 3.1693 4.0995 4.0995 5.2424 5.2424 5.6625 5.6625 5.7290 5.7290 6.3802 6.3802 6.5986 6.5986 6.6772 6.6772 7.1559 7.1559 7.5814 7.5814 8.0895 8.0895 8.1764 8.1764 8.2977 8.2977 8.3334 8.3334 8.8591 8.8591 9.1820 9.1820 9.7821 9.7821 10.2491 10.2491 10.7356 10.7356 11.5365 11.5365 11.6438 11.6438 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 = 0.1667-0.0000 0.1541 ( 4611 PWs) bands (ev): -4.1287 -4.1287 -2.7273 -2.7273 -1.0663 -1.0663 -0.8486 -0.8486 3.3933 3.3933 4.5331 4.5331 4.9361 4.9361 5.1752 5.1752 5.7633 5.7633 6.1331 6.1331 6.4495 6.4495 7.1973 7.1973 7.2439 7.2439 7.7558 7.7558 8.0977 8.0977 8.1132 8.1132 8.3280 8.3280 8.5288 8.5288 8.8100 8.8100 9.0518 9.0518 9.9174 9.9174 10.4345 10.4345 10.6818 10.6818 10.8086 10.8086 11.6101 11.6101 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 0.8564 0.8564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3082 ( 4606 PWs) bands (ev): -3.5605 -3.5605 -3.5600 -3.5600 -0.8483 -0.8483 -0.8450 -0.8450 3.9209 3.9209 3.9728 3.9728 5.2524 5.2524 5.2781 5.2781 5.9542 5.9542 5.9721 5.9721 6.5218 6.5218 6.5699 6.5699 7.3935 7.3935 7.5079 7.5079 8.1756 8.1756 8.1765 8.1765 8.4741 8.4741 8.5082 8.5082 8.9207 8.9207 8.9451 8.9451 10.3323 10.3323 10.3657 10.3657 10.7960 10.7960 10.8581 10.8581 11.2874 11.2874 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 0.0000 0.0000 k = 0.1667 0.1465-0.0000 ( 4603 PWs) bands (ev): -4.1365 -4.1365 -2.0760 -2.0760 -1.4540 -1.4540 -1.3672 -1.3672 3.7079 3.7079 4.1539 4.1539 4.2096 4.2096 5.3981 5.3981 6.3118 6.3118 6.6309 6.6309 6.7606 6.7606 6.9111 6.9111 7.3770 7.3770 7.6138 7.6138 8.1003 8.1003 8.1653 8.1653 8.3252 8.3252 8.4413 8.4413 8.8715 8.8715 9.1422 9.1422 10.0645 10.0645 10.3215 10.3215 10.5310 10.5310 11.1331 11.1331 11.4288 11.4288 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1465 0.1541 ( 4607 PWs) bands (ev): -3.9420 -3.9420 -2.6046 -2.6046 -1.4486 -1.4486 -1.1393 -1.1393 3.8725 3.8725 3.9988 3.9988 4.6470 4.6470 5.7515 5.7515 6.0638 6.0638 6.4330 6.4330 6.6703 6.6703 6.9735 6.9735 7.1644 7.1644 7.6884 7.6884 8.0818 8.0818 8.2358 8.2358 8.3567 8.3567 8.5215 8.5215 8.7620 8.7620 9.0534 9.0534 10.0347 10.0347 10.2535 10.2535 10.4875 10.4875 10.9785 10.9785 11.4917 11.4917 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1465-0.3082 ( 4596 PWs) bands (ev): -3.3890 -3.3890 -3.3886 -3.3886 -1.2320 -1.2320 -1.2297 -1.2297 3.9378 3.9378 3.9759 3.9759 5.6201 5.6201 5.7041 5.7041 6.0140 6.0140 6.0901 6.0901 6.6143 6.6143 6.6336 6.6336 7.4329 7.4329 7.5147 7.5147 8.0482 8.0482 8.0519 8.0519 8.4675 8.4675 8.4889 8.4889 8.8847 8.8847 8.8998 8.8998 9.9971 9.9971 10.0526 10.0526 10.6240 10.6240 10.6415 10.6415 11.8939 11.8939 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 0.0167 0.0167 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2929-0.0000 ( 4585 PWs) bands (ev): -3.5796 -3.5796 -2.7324 -2.7324 -1.5661 -1.5661 -1.4639 -1.4639 3.3825 3.3825 3.4509 3.4509 5.5423 5.5423 5.6538 5.6538 6.1793 6.1793 6.6062 6.6062 6.7629 6.7629 6.9435 6.9435 7.2469 7.2469 7.8559 7.8559 8.2831 8.2831 8.3206 8.3206 8.5179 8.5179 8.5720 8.5720 8.9846 8.9846 9.0676 9.0676 9.8913 9.8913 10.0792 10.0792 10.7839 10.7839 11.3020 11.3020 11.4545 11.4545 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 0.9760 0.9760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2929 0.1541 ( 4591 PWs) bands (ev): -3.4005 -3.4005 -2.6382 -2.6382 -1.9945 -1.9945 -1.5678 -1.5678 3.6214 3.6214 3.9726 3.9726 5.1683 5.1683 5.8299 5.8299 6.1993 6.1993 6.4559 6.4559 6.9372 6.9372 7.2490 7.2490 7.4389 7.4389 7.8065 7.8065 8.0079 8.0079 8.2069 8.2069 8.4378 8.4378 8.4998 8.4998 8.7378 8.7378 8.9499 8.9499 9.8206 9.8206 10.4284 10.4284 10.6811 10.6811 10.9272 10.9272 11.3555 11.3555 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2929-0.3082 ( 4620 PWs) bands (ev): -2.9217 -2.9217 -2.9212 -2.9212 -1.9989 -1.9989 -1.9980 -1.9980 4.2423 4.2423 4.2682 4.2682 5.0937 5.0937 5.1249 5.1249 6.7184 6.7184 6.7281 6.7281 7.1682 7.1682 7.2196 7.2196 7.5525 7.5525 7.5908 7.5908 7.8913 7.8913 7.9701 7.9701 8.4802 8.4802 8.4869 8.4869 8.6915 8.6915 8.6932 8.6932 9.9103 9.9103 9.9636 9.9636 10.4865 10.4865 10.5267 10.5267 11.8067 11.8068 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 0.9093 0.9093 0.1662 0.1662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4614 PWs) bands (ev): -3.7270 -3.7270 -2.2691 -2.2691 -1.1366 -1.1366 -0.7609 -0.7609 3.6086 3.6086 3.9941 3.9941 5.0721 5.0721 5.2469 5.2469 5.5561 5.5561 5.7316 5.7316 5.7706 5.7706 6.6952 6.6952 6.8256 6.8256 7.3883 7.3883 7.9040 7.9040 7.9867 7.9867 8.2671 8.2671 8.4096 8.4096 8.7983 8.7983 8.8499 8.8499 9.7469 9.7469 9.9862 9.9862 10.0702 10.0702 10.7116 10.7116 10.8978 10.8978 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 0.0366 0.0366 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1541 ( 4602 PWs) bands (ev): -3.5566 -3.5566 -2.5359 -2.5359 -1.0922 -1.0922 -0.8078 -0.8078 3.7514 3.7514 4.1849 4.1849 4.4778 4.4778 5.1606 5.1606 5.5938 5.5938 5.8972 5.8972 6.3616 6.3616 6.4890 6.4890 7.0901 7.0901 7.2524 7.2524 7.8776 7.8776 7.8911 7.8911 8.2956 8.2956 8.4841 8.4841 8.7366 8.7366 8.8052 8.8052 9.7208 9.7208 9.8110 9.8110 10.3269 10.3269 10.5074 10.5074 11.1882 11.1882 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3082 ( 4622 PWs) bands (ev): -3.0953 -3.0953 -3.0943 -3.0943 -0.9480 -0.9480 -0.9424 -0.9424 3.8482 3.8482 4.0029 4.0029 4.6890 4.6890 4.8399 4.8399 6.0104 6.0104 6.0722 6.0722 6.3416 6.3416 6.3817 6.3817 7.2208 7.2208 7.3260 7.3260 7.8622 7.8622 7.8664 7.8664 8.2402 8.2402 8.2732 8.2732 8.7741 8.7741 8.7981 8.7981 9.5498 9.5498 9.6169 9.6169 10.7521 10.7521 10.7706 10.7706 11.4596 11.4596 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 0.0000 0.0000 k = 0.3333 0.1465-0.0000 ( 4609 PWs) bands (ev): -3.5550 -3.5550 -2.2232 -2.2232 -1.1822 -1.1822 -1.1275 -1.1275 3.8133 3.8133 4.2372 4.2372 4.2805 4.2805 4.9580 4.9580 5.5371 5.5371 6.1264 6.1264 6.3554 6.3554 6.5942 6.5942 6.8162 6.8162 6.9372 6.9372 7.9974 7.9974 8.0827 8.0827 8.3090 8.3090 8.4622 8.4622 8.7928 8.7928 8.8589 8.8589 9.8407 9.8407 9.9492 9.9492 10.3573 10.3573 10.5040 10.5040 10.8007 10.8007 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 0.9994 0.9994 0.3644 0.3644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1465 0.1541 ( 4611 PWs) bands (ev): -3.3899 -3.3899 -2.4390 -2.4390 -1.2428 -1.2428 -1.0925 -1.0925 3.5925 3.5925 3.8860 3.8860 4.6571 4.6571 5.2258 5.2258 5.4375 5.4375 6.1470 6.1470 6.4341 6.4341 6.7556 6.7556 6.9465 6.9465 7.2210 7.2210 7.9404 7.9404 8.0690 8.0690 8.2869 8.2869 8.4707 8.4707 8.7391 8.7391 8.7861 8.7861 9.5813 9.5813 9.9145 9.9145 10.2460 10.2460 11.1245 11.1245 11.2841 11.2841 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 0.8804 0.8804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1465-0.3082 ( 4612 PWs) bands (ev): -2.9487 -2.9487 -2.9477 -2.9477 -1.1699 -1.1699 -1.1656 -1.1656 3.5013 3.5013 3.5556 3.5556 5.0417 5.0417 5.0765 5.0765 5.9149 5.9149 5.9858 5.9858 6.5660 6.5660 6.6674 6.6674 7.3006 7.3006 7.3692 7.3692 7.9395 7.9395 7.9443 7.9443 8.3312 8.3312 8.3630 8.3630 8.7155 8.7155 8.7321 8.7321 9.6265 9.6265 9.6763 9.6763 10.8168 10.8168 10.8624 10.8624 11.6267 11.6267 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 0.0000 0.0000 k = 0.3333 0.2929-0.0000 ( 4612 PWs) bands (ev): -3.0671 -3.0671 -2.4258 -2.4258 -1.5039 -1.5039 -1.3419 -1.3419 3.8072 3.8072 4.0687 4.0687 4.5728 4.5728 4.8140 4.8140 5.3711 5.3711 5.5965 5.5965 6.2925 6.2925 6.6052 6.6052 7.0912 7.0912 7.1960 7.1960 8.1116 8.1116 8.2813 8.2813 8.4364 8.4364 8.5415 8.5415 8.7166 8.7166 8.8211 8.8211 9.6086 9.6086 9.7602 9.7602 10.4956 10.4956 11.2118 11.2118 11.9285 11.9285 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 0.0000 0.0000 k = 0.3333 0.2929 0.1541 ( 4628 PWs) bands (ev): -2.9239 -2.9239 -2.3939 -2.3939 -1.6622 -1.6622 -1.4382 -1.4382 3.4938 3.4938 3.9095 3.9095 4.2539 4.2539 4.9156 4.9156 5.4993 5.4993 6.2224 6.2224 6.7138 6.7138 6.9127 6.9127 7.0890 7.0890 7.3560 7.3560 8.1295 8.1295 8.2334 8.2334 8.4040 8.4040 8.5009 8.5009 8.6932 8.6932 8.7446 8.7446 9.7269 9.7269 10.0962 10.0962 10.5237 10.5237 11.0128 11.0128 11.4063 11.4063 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 0.2929-0.3082 ( 4612 PWs) bands (ev): -2.5799 -2.5799 -2.5790 -2.5790 -1.6703 -1.6703 -1.6684 -1.6684 3.5518 3.5518 3.5759 3.5759 4.2435 4.2435 4.2590 4.2590 6.4746 6.4746 6.5515 6.5515 7.0524 7.0524 7.1539 7.1539 7.4201 7.4201 7.4668 7.4668 7.9592 7.9592 7.9843 7.9843 8.4879 8.4879 8.4890 8.4890 8.6282 8.6282 8.6386 8.6386 10.0822 10.0822 10.1178 10.1178 10.4935 10.4935 10.5795 10.5795 11.5622 11.5622 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 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4592 PWs) bands (ev): -2.9171 -2.9171 -2.9171 -2.9171 -0.8243 -0.8243 -0.8243 -0.8243 4.0028 4.0028 4.0028 4.0028 4.8524 4.8524 4.8524 4.8524 5.2459 5.2459 5.2459 5.2459 6.1937 6.1937 6.1937 6.1937 7.0130 7.0130 7.0130 7.0130 7.9565 7.9565 7.9565 7.9565 8.4543 8.4543 8.4543 8.4543 8.6065 8.6065 8.6065 8.6065 10.0010 10.0010 10.0010 10.0010 10.2053 10.2053 10.2053 10.2053 10.6374 10.6374 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 0.0126 0.0126 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1541 ( 4612 PWs) bands (ev): -2.8479 -2.8479 -2.8470 -2.8470 -0.9612 -0.9612 -0.9564 -0.9564 3.6733 3.6733 3.7408 3.7408 4.9330 4.9330 5.0246 5.0246 5.7707 5.7707 6.0076 6.0076 6.2591 6.2591 6.3167 6.3167 6.7188 6.7188 6.7483 6.7483 7.7722 7.7722 7.7968 7.7968 8.3409 8.3409 8.3754 8.3754 8.5933 8.5933 8.6206 8.6206 9.5612 9.5612 9.5887 9.5887 10.5194 10.5194 10.5925 10.5925 11.1388 11.1388 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 0.0000 0.0000 k =-0.5000 0.0000-0.3082 ( 4628 PWs) bands (ev): -2.7689 -2.7689 -2.7675 -2.7675 -1.1047 -1.1047 -1.0985 -1.0985 3.5071 3.5071 3.5994 3.5994 5.0908 5.0908 5.1221 5.1221 6.0412 6.0412 6.0564 6.0564 6.2143 6.2143 6.3796 6.3796 7.2043 7.2043 7.2260 7.2260 7.6349 7.6349 7.6377 7.6377 8.0133 8.0133 8.0519 8.0519 8.5877 8.5877 8.6164 8.6164 9.3162 9.3162 9.3710 9.3710 10.5116 10.5116 10.5738 10.5738 11.8036 11.8036 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 0.0000 0.0000 k =-0.5000 0.1465 0.0000 ( 4628 PWs) bands (ev): -2.7907 -2.7907 -2.7899 -2.7899 -1.0113 -1.0113 -1.0100 -1.0100 4.0809 4.0809 4.1327 4.1327 4.3076 4.3076 4.3445 4.3445 5.6004 5.6004 5.6749 5.6749 6.2057 6.2057 6.2185 6.2185 6.8834 6.8834 6.9417 6.9417 7.8618 7.8618 7.9141 7.9141 8.4548 8.4548 8.4874 8.4874 8.6181 8.6181 8.6260 8.6260 9.7758 9.7758 9.7964 9.7964 10.0762 10.0762 10.1025 10.1025 11.4633 11.4633 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1465 0.1541 ( 4606 PWs) bands (ev): -2.7260 -2.7260 -2.7219 -2.7219 -1.1062 -1.1062 -1.0999 -1.0999 3.3688 3.3688 3.4938 3.4938 4.9629 4.9629 4.9956 4.9956 5.4988 5.4988 5.8181 5.8181 6.3480 6.3480 6.4906 6.4906 6.9624 6.9624 7.0217 7.0217 7.8778 7.8778 8.0145 8.0145 8.3270 8.3270 8.4533 8.4533 8.6001 8.6001 8.6289 8.6289 9.5043 9.5043 9.9587 9.9587 10.4786 10.4786 10.4949 10.4949 11.2927 11.2927 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 0.2222 0.2222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1465-0.3082 ( 4620 PWs) bands (ev): -2.6495 -2.6495 -2.6481 -2.6481 -1.2087 -1.2087 -1.2035 -1.2035 3.1628 3.1628 3.2059 3.2059 4.8449 4.8449 4.8772 4.8772 5.9359 5.9359 5.9614 5.9614 6.6741 6.6741 6.8096 6.8096 7.2632 7.2632 7.2758 7.2758 7.9466 7.9466 7.9584 7.9584 8.1358 8.1358 8.1797 8.1797 8.5994 8.5994 8.6214 8.6214 9.5350 9.5350 9.5635 9.5635 10.9605 10.9605 11.0109 11.0109 11.4342 11.4342 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 0.0000 0.0000 k =-0.5000 0.2929 0.0000 ( 4638 PWs) bands (ev): -2.5011 -2.5011 -2.4990 -2.4990 -1.4058 -1.4058 -1.4030 -1.4030 4.1084 4.1084 4.1358 4.1358 4.3804 4.3804 4.4919 4.4919 5.1182 5.1182 5.1907 5.1907 5.9956 5.9956 6.2371 6.2371 6.7536 6.7536 6.8283 6.8283 8.1772 8.1772 8.2136 8.2136 8.4980 8.4980 8.5361 8.5361 8.6486 8.6486 8.6488 8.6488 9.6793 9.6793 9.7179 9.7179 10.6290 10.6290 10.7726 10.7726 12.1962 12.1962 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 0.0000 0.0000 k =-0.5000 0.2929 0.1541 ( 4622 PWs) bands (ev): -2.4445 -2.4445 -2.4398 -2.4398 -1.4379 -1.4379 -1.4319 -1.4319 3.3977 3.3977 3.4617 3.4617 4.0910 4.0910 4.1427 4.1427 6.0535 6.0535 6.0933 6.0933 6.5466 6.5466 6.6278 6.6278 6.8793 6.8793 7.0649 7.0649 8.2113 8.2113 8.2624 8.2624 8.3946 8.3946 8.5613 8.5613 8.6266 8.6266 8.6558 8.6558 9.8174 9.8174 9.9941 9.9941 10.3604 10.3604 10.8269 10.8269 11.7188 11.7188 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 0.9999 0.9999 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2929-0.3082 ( 4616 PWs) bands (ev): -2.3777 -2.3777 -2.3766 -2.3766 -1.4746 -1.4746 -1.4722 -1.4722 3.0924 3.0924 3.1070 3.1070 3.8047 3.8047 3.8055 3.8055 6.5349 6.5349 6.6187 6.6187 6.9108 6.9108 7.0177 7.0177 7.5233 7.5233 7.5944 7.5944 8.0101 8.0101 8.0351 8.0351 8.5006 8.5006 8.5071 8.5071 8.6299 8.6299 8.6383 8.6383 10.1913 10.1913 10.1939 10.1939 10.5897 10.5897 10.7101 10.7101 11.2260 11.2261 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 0.0000 0.0000 the Fermi energy is 9.9417 ev ! total energy = -266.52963681 Ry Harris-Foulkes estimate = -266.52963681 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.98102719 Ry hartree contribution = 52.36300718 Ry xc contribution = -132.03867435 Ry ewald contribution = -156.87264181 Ry smearing contrib. (-TS) = -0.00030064 Ry convergence has been achieved in 16 iterations Writing output data file CoTe2.save init_run : 2.70s CPU 2.91s WALL ( 1 calls) electrons : 88.92s CPU 89.85s WALL ( 1 calls) Called by init_run: wfcinit : 2.21s CPU 2.25s WALL ( 1 calls) potinit : 0.04s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 73.58s CPU 74.21s WALL ( 16 calls) sum_band : 12.16s CPU 12.29s WALL ( 16 calls) v_of_rho : 0.08s CPU 0.10s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.09s WALL ( 17 calls) newd : 3.12s CPU 3.13s WALL ( 17 calls) mix_rho : 0.07s CPU 0.09s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.27s WALL ( 1188 calls) cegterg : 68.06s CPU 68.64s WALL ( 576 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.57s WALL ( 576 calls) addusdens : 1.00s CPU 0.99s WALL ( 16 calls) Called by *egterg: h_psi : 46.20s CPU 47.68s WALL ( 2192 calls) s_psi : 6.22s CPU 6.24s WALL ( 2192 calls) g_psi : 0.06s CPU 0.09s WALL ( 1580 calls) cdiaghg : 10.75s CPU 10.08s WALL ( 2156 calls) cegterg:over : 2.61s CPU 2.24s WALL ( 1580 calls) cegterg:upda : 0.34s CPU 1.02s WALL ( 1580 calls) cegterg:last : 0.21s CPU 0.53s WALL ( 576 calls) Called by h_psi: h_psi:vloc : 38.80s CPU 39.81s WALL ( 2192 calls) h_psi:vnl : 7.35s CPU 7.79s WALL ( 2192 calls) add_vuspsi : 3.55s CPU 4.40s WALL ( 2192 calls) General routines calbec : 5.19s CPU 4.58s WALL ( 2768 calls) fft : 0.20s CPU 0.25s WALL ( 511 calls) ffts : 0.04s CPU 0.04s WALL ( 132 calls) fftw : 46.01s CPU 46.01s WALL ( 344128 calls) interpolate : 0.07s CPU 0.08s WALL ( 132 calls) Parallel routines fft_scatter : 41.91s CPU 33.23s WALL ( 344771 calls) PWSCF : 1m35.45s CPU 1m38.43s WALL This run was terminated on: 16:36:20 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=