Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:30:46 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 71 47 13 2624 1435 220 Max 72 48 14 2626 1453 225 Sum 2575 1727 497 94511 52013 8007 bravais-lattice index = 14 lattice parameter (alat) = 11.0209 a.u. unit-cell volume = 1234.2292 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 11.020882 celldm(2)= 1.003772 celldm(3)= 1.011831 celldm(4)= 0.168489 celldm(5)= 0.338574 celldm(6)= 0.246999 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.247931 0.972671 0.000000 ) a(3) = ( 0.342579 0.088612 0.947940 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.254897 -0.337566 ) b(2) = ( 0.000000 1.028097 -0.096105 ) b(3) = ( 0.000000 0.000000 1.054919 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2637298), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5274597), wk = 0.0156250 k( 4) = ( 0.0000000 0.2570242 -0.0240261), wk = 0.0312500 k( 5) = ( 0.0000000 0.2570242 0.2397037), wk = 0.0312500 k( 6) = ( 0.0000000 0.2570242 -0.5514858), wk = 0.0312500 k( 7) = ( 0.0000000 0.2570242 -0.2877560), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5140484 0.0480523), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5140484 0.3117821), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5140484 -0.4794074), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0637242 -0.0843916), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0637242 0.1793382), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0637242 -0.6118513), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0637242 -0.3481214), wk = 0.0312500 k( 15) = ( 0.2500000 0.1933000 -0.1084177), wk = 0.0312500 k( 16) = ( 0.2500000 0.1933000 0.1553121), wk = 0.0312500 k( 17) = ( 0.2500000 0.1933000 -0.6358774), wk = 0.0312500 k( 18) = ( 0.2500000 0.1933000 -0.3721476), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5777726 -0.0363393), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5777726 0.2273905), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5777726 -0.5637990), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5777726 -0.3000692), wk = 0.0312500 k( 23) = ( 0.2500000 -0.3207484 -0.0603655), wk = 0.0312500 k( 24) = ( 0.2500000 -0.3207484 0.2033644), wk = 0.0312500 k( 25) = ( 0.2500000 -0.3207484 -0.5878251), wk = 0.0312500 k( 26) = ( 0.2500000 -0.3207484 -0.3240953), wk = 0.0312500 k( 27) = ( -0.5000000 0.1274484 0.1687832), wk = 0.0156250 k( 28) = ( -0.5000000 0.1274484 0.4325130), wk = 0.0312500 k( 29) = ( -0.5000000 0.1274484 -0.3586765), wk = 0.0156250 k( 30) = ( -0.5000000 0.3844726 0.1447571), wk = 0.0312500 k( 31) = ( -0.5000000 0.3844726 0.4084869), wk = 0.0312500 k( 32) = ( -0.5000000 0.3844726 -0.3827026), wk = 0.0312500 k( 33) = ( -0.5000000 0.3844726 -0.1189727), wk = 0.0312500 k( 34) = ( -0.5000000 -0.3866000 0.2168355), wk = 0.0156250 k( 35) = ( -0.5000000 -0.3866000 0.4805653), wk = 0.0312500 k( 36) = ( -0.5000000 -0.3866000 -0.3106242), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 94511 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 52013 G-vectors FFT dimensions: ( 48, 48, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 366, 60) NL pseudopotentials 0.42 Mb ( 183, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2626) G-vector shells 0.02 Mb ( 2550) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 366, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.28 Mb ( 152, 2, 60) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 49.98893, renormalised to 50.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 38.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 6.4 total cpu time spent up to now is 20.2 secs total energy = -273.16030584 Ry Harris-Foulkes estimate = -273.20213565 Ry estimated scf accuracy < 0.11314862 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 4.5 total cpu time spent up to now is 26.8 secs total energy = -273.16638192 Ry Harris-Foulkes estimate = -273.19495730 Ry estimated scf accuracy < 0.04996079 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 4.5 total cpu time spent up to now is 33.5 secs total energy = -273.18075148 Ry Harris-Foulkes estimate = -273.18460187 Ry estimated scf accuracy < 0.00899836 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 2.9 total cpu time spent up to now is 39.1 secs total energy = -273.18250127 Ry Harris-Foulkes estimate = -273.18267814 Ry estimated scf accuracy < 0.00035629 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.13E-07, avg # of iterations = 5.5 total cpu time spent up to now is 46.6 secs total energy = -273.18263711 Ry Harris-Foulkes estimate = -273.18265133 Ry estimated scf accuracy < 0.00003361 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-08, avg # of iterations = 3.7 total cpu time spent up to now is 53.2 secs total energy = -273.18264995 Ry Harris-Foulkes estimate = -273.18265206 Ry estimated scf accuracy < 0.00000584 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 2.8 total cpu time spent up to now is 58.6 secs total energy = -273.18265144 Ry Harris-Foulkes estimate = -273.18265153 Ry estimated scf accuracy < 0.00000036 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-10, avg # of iterations = 4.1 total cpu time spent up to now is 66.0 secs total energy = -273.18265160 Ry Harris-Foulkes estimate = -273.18265161 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.1 total cpu time spent up to now is 71.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6473 PWs) bands (ev): -33.4015 -33.4015 -33.3920 -33.3920 -14.7038 -14.7038 -14.6670 -14.6670 -14.3512 -14.3512 -14.3074 -14.3074 -14.2962 -14.2962 -14.2644 -14.2644 -6.9288 -6.9288 -4.3133 -4.3133 -3.7596 -3.7596 -3.0170 -3.0170 -2.2621 -2.2621 0.3322 0.3322 1.6406 1.6406 2.4697 2.4697 2.8412 2.8412 3.5406 3.5406 4.0911 4.0911 5.0436 5.0436 5.7270 5.7270 5.7270 5.7270 6.0326 6.0326 6.9143 6.9143 7.6845 7.6845 8.3502 8.3502 8.5372 8.5372 9.3413 9.3413 10.4603 10.4603 11.1457 11.1458 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 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 0.2637 ( 6490 PWs) bands (ev): -33.4013 -33.4013 -33.3921 -33.3921 -14.7032 -14.7032 -14.6689 -14.6689 -14.3509 -14.3509 -14.3097 -14.3097 -14.2940 -14.2940 -14.2673 -14.2673 -6.7754 -6.7754 -4.7128 -4.7128 -3.6565 -3.6565 -3.2916 -3.2916 -1.7980 -1.7980 0.2297 0.2297 1.8870 1.8870 2.4529 2.4529 3.0481 3.0481 3.6219 3.6219 4.3728 4.3728 5.0407 5.0407 5.2468 5.2468 5.3453 5.3453 6.1550 6.1550 6.7722 6.7722 7.0150 7.0150 8.9047 8.9047 9.1762 9.1762 9.3014 9.3014 10.5743 10.5743 10.7340 10.7340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5275 ( 6490 PWs) bands (ev): -33.4011 -33.4011 -33.3923 -33.3923 -14.7024 -14.7024 -14.6709 -14.6709 -14.3506 -14.3506 -14.3115 -14.3115 -14.2919 -14.2919 -14.2703 -14.2703 -6.5695 -6.5695 -5.1146 -5.1146 -3.5761 -3.5761 -3.4367 -3.4367 -1.4809 -1.4809 0.1047 0.1047 2.2130 2.2130 2.3244 2.3244 3.6708 3.6708 3.7259 3.7259 4.4682 4.4682 4.4921 4.4921 5.0415 5.0415 5.4468 5.4468 5.7172 5.7172 6.5169 6.5169 7.0174 7.0174 8.9961 8.9962 9.5020 9.5020 9.9191 9.9191 10.2176 10.2177 10.4326 10.4326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2570-0.0240 ( 6498 PWs) bands (ev): -33.4001 -33.4001 -33.3934 -33.3934 -14.7000 -14.7000 -14.6734 -14.6734 -14.3467 -14.3467 -14.3176 -14.3176 -14.2877 -14.2877 -14.2682 -14.2682 -6.7623 -6.7623 -4.7756 -4.7756 -3.7903 -3.7903 -3.0516 -3.0516 -1.7545 -1.7545 0.0015 0.0015 1.9391 1.9391 2.4378 2.4378 3.2379 3.2379 3.8416 3.8416 4.2328 4.2328 4.8824 4.8824 5.1688 5.1688 5.2737 5.2737 5.9772 5.9772 6.8773 6.8773 7.1405 7.1405 9.1207 9.1207 9.3179 9.3179 9.7447 9.7447 10.1477 10.1477 10.4931 10.4931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2570 0.2397 ( 6502 PWs) bands (ev): -33.4001 -33.4001 -33.3934 -33.3934 -14.7001 -14.7001 -14.6747 -14.6747 -14.3470 -14.3470 -14.3188 -14.3188 -14.2884 -14.2884 -14.2680 -14.2680 -6.6294 -6.6294 -4.6089 -4.6089 -4.5423 -4.5423 -2.4367 -2.4367 -1.8463 -1.8463 -0.4300 -0.4300 2.1774 2.1774 3.0091 3.0091 3.2148 3.2148 3.6897 3.6897 4.0138 4.0138 5.0936 5.0936 5.2405 5.2405 5.8581 5.8581 6.1110 6.1110 6.5967 6.5967 7.3783 7.3783 8.4987 8.4987 8.8982 8.8982 9.6237 9.6237 9.9900 9.9900 10.2735 10.2735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2570-0.5515 ( 6507 PWs) bands (ev): -33.3998 -33.3998 -33.3936 -33.3936 -14.6993 -14.6993 -14.6767 -14.6767 -14.3473 -14.3473 -14.3195 -14.3195 -14.2876 -14.2876 -14.2702 -14.2702 -6.3908 -6.3908 -5.1447 -5.1447 -4.4476 -4.4476 -2.4812 -2.4812 -1.5730 -1.5730 -0.4625 -0.4625 2.2273 2.2273 2.8322 2.8322 3.7518 3.7518 4.0000 4.0000 4.3803 4.3803 4.6465 4.6465 5.4212 5.4212 5.6076 5.6076 5.7523 5.7523 6.5346 6.5346 6.8324 6.8324 8.5640 8.5640 9.0219 9.0219 9.2895 9.2895 9.7965 9.7965 10.1625 10.1625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2570-0.2878 ( 6500 PWs) bands (ev): -33.3999 -33.3999 -33.3936 -33.3936 -14.6992 -14.6992 -14.6753 -14.6753 -14.3470 -14.3470 -14.3183 -14.3183 -14.2866 -14.2866 -14.2706 -14.2706 -6.5823 -6.5823 -5.0030 -5.0030 -4.1112 -4.1112 -2.8625 -2.8625 -1.5603 -1.5603 -0.0219 -0.0219 1.9657 1.9657 2.8552 2.8552 2.9860 2.9860 3.9512 3.9512 4.5591 4.5591 4.8755 4.8755 5.3095 5.3095 5.3787 5.3787 5.8300 5.8300 6.2756 6.2756 6.7076 6.7076 8.9089 8.9089 9.0576 9.0576 9.8283 9.8283 10.0558 10.0558 10.8885 10.8887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5140 0.0481 ( 6496 PWs) bands (ev): -33.3970 -33.3970 -33.3964 -33.3964 -14.6918 -14.6918 -14.6840 -14.6840 -14.3379 -14.3379 -14.3291 -14.3291 -14.2793 -14.2793 -14.2746 -14.2746 -6.5223 -6.5223 -5.2563 -5.2563 -3.7894 -3.7894 -3.0415 -3.0415 -1.3045 -1.3045 -0.3674 -0.3674 2.2517 2.2517 2.5110 2.5110 3.9081 3.9081 3.9181 3.9181 4.3576 4.3576 4.4028 4.4028 4.8062 4.8062 5.0734 5.0734 5.6846 5.6846 6.7993 6.7993 7.2798 7.2798 9.2948 9.2948 9.5627 9.5627 9.5976 9.5976 10.2311 10.2311 10.5177 10.5179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5140 0.3118 ( 6507 PWs) bands (ev): -33.3969 -33.3969 -33.3965 -33.3965 -14.6919 -14.6919 -14.6854 -14.6854 -14.3386 -14.3386 -14.3303 -14.3303 -14.2814 -14.2814 -14.2725 -14.2725 -6.3536 -6.3536 -5.2652 -5.2652 -4.4016 -4.4016 -2.3934 -2.3934 -1.3992 -1.3992 -0.7696 -0.7696 2.3443 2.3443 2.7813 2.7813 3.6980 3.6980 4.0608 4.0608 4.5731 4.5731 4.6054 4.6054 5.2195 5.2195 5.4910 5.4910 5.9225 5.9225 6.4251 6.4251 7.0076 7.0076 8.6657 8.6657 8.9602 8.9602 9.2535 9.2535 9.8461 9.8461 10.1245 10.1245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5140-0.4794 ( 6504 PWs) bands (ev): -33.3967 -33.3967 -33.3967 -33.3967 -14.6917 -14.6917 -14.6871 -14.6871 -14.3386 -14.3386 -14.3324 -14.3324 -14.2824 -14.2824 -14.2713 -14.2713 -6.0894 -6.0894 -5.3891 -5.3891 -4.7705 -4.7705 -1.6536 -1.6536 -1.5250 -1.5250 -1.4094 -1.4094 2.2020 2.2020 3.1073 3.1073 4.1743 4.1743 4.3295 4.3295 4.7009 4.7009 4.7228 4.7228 5.1123 5.1123 5.4007 5.4007 6.2709 6.2709 6.7151 6.7151 7.1782 7.1782 7.9390 7.9390 8.1622 8.1622 8.8260 8.8260 9.2613 9.2613 9.5983 9.5983 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0637-0.0844 ( 6486 PWs) bands (ev): -33.4012 -33.4012 -33.3922 -33.3922 -14.7026 -14.7026 -14.6697 -14.6697 -14.3503 -14.3503 -14.3112 -14.3112 -14.2931 -14.2931 -14.2658 -14.2658 -6.7906 -6.7906 -4.4338 -4.4338 -4.1465 -4.1465 -2.9754 -2.9754 -1.9717 -1.9717 0.0940 0.0940 2.3150 2.3150 2.6537 2.6537 2.7982 2.7982 3.5291 3.5291 4.0811 4.0811 4.9477 4.9477 5.4493 5.4493 5.7809 5.7809 6.1002 6.1002 6.5751 6.5751 7.7299 7.7299 8.5790 8.5790 9.3644 9.3644 9.5462 9.5462 9.8289 9.8289 10.3090 10.3090 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0637 0.1793 ( 6507 PWs) bands (ev): -33.4011 -33.4011 -33.3924 -33.3924 -14.7021 -14.7021 -14.6711 -14.6711 -14.3500 -14.3500 -14.3128 -14.3128 -14.2915 -14.2915 -14.2683 -14.2683 -6.6990 -6.6990 -4.7912 -4.7912 -3.7566 -3.7566 -3.2660 -3.2660 -1.8144 -1.8144 0.1523 0.1523 1.9971 1.9971 2.6551 2.6551 3.0263 3.0263 3.5422 3.5422 4.4296 4.4296 4.9740 4.9740 5.1754 5.1754 5.6521 5.6521 6.1709 6.1709 6.9001 6.9001 7.1988 7.1988 8.8863 8.8863 9.2011 9.2011 9.3687 9.3687 10.2367 10.2367 10.5939 10.5941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0637-0.6119 ( 6493 PWs) bands (ev): -33.4009 -33.4009 -33.3926 -33.3926 -14.7012 -14.7012 -14.6730 -14.6730 -14.3498 -14.3498 -14.3143 -14.3143 -14.2893 -14.2893 -14.2716 -14.2716 -6.4753 -6.4753 -5.1814 -5.1814 -3.7304 -3.7304 -3.4070 -3.4070 -1.4757 -1.4757 0.0713 0.0713 2.1011 2.1011 2.6072 2.6072 3.6144 3.6144 3.6818 3.6818 4.2496 4.2496 4.8892 4.8892 5.2638 5.2638 5.6290 5.6290 5.7546 5.7546 6.5507 6.5507 7.1540 7.1540 8.6118 8.6118 9.1487 9.1487 9.3667 9.3667 10.2889 10.2889 10.7389 10.7389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0637-0.3481 ( 6501 PWs) bands (ev): -33.4010 -33.4010 -33.3924 -33.3924 -14.7019 -14.7019 -14.6716 -14.6716 -14.3502 -14.3502 -14.3129 -14.3129 -14.2911 -14.2911 -14.2689 -14.2689 -6.6095 -6.6095 -4.8841 -4.8841 -4.0183 -4.0183 -3.2025 -3.2025 -1.5530 -1.5530 0.0858 0.0858 2.3862 2.3862 2.5659 2.5659 3.0024 3.0024 3.6638 3.6638 4.6190 4.6190 4.8495 4.8495 5.1862 5.1862 5.3901 5.3901 6.0174 6.0174 6.6606 6.6606 7.1326 7.1326 8.6536 8.6536 9.1644 9.1644 9.6415 9.6415 9.9557 9.9557 10.4693 10.4693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1933-0.1084 ( 6499 PWs) bands (ev): -33.4001 -33.4001 -33.3934 -33.3934 -14.6996 -14.6996 -14.6750 -14.6750 -14.3464 -14.3464 -14.3197 -14.3197 -14.2885 -14.2885 -14.2666 -14.2666 -6.6680 -6.6680 -4.7894 -4.7894 -3.9606 -3.9606 -3.1022 -3.1022 -1.7799 -1.7799 -0.0739 -0.0739 2.0065 2.0065 2.7402 2.7402 3.2836 3.2836 3.9381 3.9381 4.3681 4.3681 4.8188 4.8188 4.9079 4.9079 5.8450 5.8450 6.1795 6.1795 6.7462 6.7462 7.3065 7.3065 8.8622 8.8622 9.3922 9.3922 9.5812 9.5812 10.1982 10.1982 10.3671 10.3671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1933 0.1553 ( 6517 PWs) bands (ev): -33.4001 -33.4001 -33.3934 -33.3934 -14.6999 -14.6999 -14.6760 -14.6760 -14.3466 -14.3466 -14.3204 -14.3204 -14.2898 -14.2898 -14.2658 -14.2658 -6.6009 -6.6009 -4.6320 -4.6320 -4.4554 -4.4554 -2.3806 -2.3806 -2.1882 -2.1882 -0.4536 -0.4536 2.2857 2.2857 2.7857 2.7857 3.1447 3.1447 3.7260 3.7260 4.5376 4.5376 4.6686 4.6686 5.6772 5.6772 6.0708 6.0708 6.4503 6.4503 7.0594 7.0594 7.6924 7.6924 8.4354 8.4354 8.5631 8.5631 9.0394 9.0395 9.9931 9.9931 10.2458 10.2458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1933-0.6359 ( 6516 PWs) bands (ev): -33.3999 -33.3999 -33.3936 -33.3936 -14.6991 -14.6991 -14.6780 -14.6780 -14.3470 -14.3470 -14.3212 -14.3212 -14.2888 -14.2888 -14.2681 -14.2681 -6.3491 -6.3491 -5.1897 -5.1897 -4.2925 -4.2925 -2.7965 -2.7965 -1.4330 -1.4330 -0.7266 -0.7266 2.6731 2.6731 2.9387 2.9387 3.1086 3.1086 4.0626 4.0626 4.1809 4.1809 5.0952 5.0952 5.5452 5.5452 5.7676 5.7676 6.0027 6.0027 6.9511 6.9511 7.0774 7.0774 8.7061 8.7061 8.9886 8.9886 9.4836 9.4836 9.6598 9.6598 9.8871 9.8871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1933-0.3721 ( 6516 PWs) bands (ev): -33.3998 -33.3998 -33.3936 -33.3936 -14.6989 -14.6989 -14.6770 -14.6770 -14.3469 -14.3469 -14.3204 -14.3204 -14.2873 -14.2873 -14.2690 -14.2690 -6.4539 -6.4539 -5.1250 -5.1250 -4.0383 -4.0383 -3.1959 -3.1959 -1.3874 -1.3874 -0.2568 -0.2568 2.5219 2.5219 2.8900 2.8900 3.1044 3.1044 3.8469 3.8469 4.4435 4.4435 4.9369 4.9369 5.3025 5.3025 5.3593 5.3593 5.9023 5.9023 6.7207 6.7207 6.7941 6.7941 9.3127 9.3127 9.3986 9.3986 9.6240 9.6240 9.8419 9.8419 10.0270 10.0270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5778-0.0363 ( 6502 PWs) bands (ev): -33.3970 -33.3970 -33.3964 -33.3964 -14.6918 -14.6918 -14.6854 -14.6854 -14.3386 -14.3386 -14.3303 -14.3303 -14.2814 -14.2814 -14.2715 -14.2715 -6.4057 -6.4057 -5.2935 -5.2935 -3.9000 -3.9000 -3.1747 -3.1747 -1.3627 -1.3627 -0.3292 -0.3292 2.1462 2.1462 2.8720 2.8720 3.7865 3.7865 4.0395 4.0395 4.2778 4.2778 4.7112 4.7112 5.1481 5.1481 5.4260 5.4260 5.7816 5.7816 6.7758 6.7758 7.0118 7.0118 8.5468 8.5468 9.3411 9.3411 9.4195 9.4195 10.1462 10.1462 10.3759 10.3759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5778 0.2274 ( 6509 PWs) bands (ev): -33.3972 -33.3972 -33.3963 -33.3963 -14.6920 -14.6920 -14.6864 -14.6864 -14.3386 -14.3386 -14.3318 -14.3318 -14.2832 -14.2832 -14.2696 -14.2696 -6.3049 -6.3049 -5.3019 -5.3019 -4.2735 -4.2735 -2.6951 -2.6951 -1.3336 -1.3336 -0.9282 -0.9282 2.6421 2.6421 3.0510 3.0510 3.3090 3.3090 4.0735 4.0735 4.2818 4.2818 4.7313 4.7313 5.3692 5.3692 5.6348 5.6348 6.0250 6.0250 6.9847 6.9847 7.2082 7.2082 8.8170 8.8170 9.1837 9.1837 9.2807 9.2807 9.6723 9.6723 10.1337 10.1338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5778-0.5638 ( 6515 PWs) bands (ev): -33.3971 -33.3971 -33.3963 -33.3963 -14.6918 -14.6918 -14.6881 -14.6881 -14.3394 -14.3394 -14.3329 -14.3329 -14.2842 -14.2842 -14.2686 -14.2686 -5.9996 -5.9996 -5.4795 -5.4795 -4.6823 -4.6823 -1.8474 -1.8474 -1.7579 -1.7579 -1.3489 -1.3489 2.6000 2.6000 3.5442 3.5442 3.6592 3.6592 3.9278 3.9278 4.6907 4.6907 4.9970 4.9970 5.2722 5.2722 5.5010 5.5010 6.0940 6.0940 6.9451 6.9451 7.3311 7.3311 8.1122 8.1122 8.7816 8.7816 9.3462 9.3462 9.6060 9.6060 9.6445 9.6445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5778-0.3001 ( 6513 PWs) bands (ev): -33.3969 -33.3969 -33.3965 -33.3965 -14.6918 -14.6918 -14.6869 -14.6869 -14.3400 -14.3400 -14.3307 -14.3307 -14.2831 -14.2831 -14.2699 -14.2699 -6.1886 -6.1886 -5.3683 -5.3683 -4.4736 -4.4736 -2.5664 -2.5664 -1.5154 -1.5154 -0.6934 -0.6934 2.7232 2.7232 2.8364 2.8364 3.7119 3.7119 4.3707 4.3707 4.4565 4.4565 4.7247 4.7247 5.1654 5.1654 5.5995 5.5995 5.7813 5.7813 6.7744 6.7744 6.9531 6.9531 8.5734 8.5734 8.8944 8.8944 9.3074 9.3074 9.6175 9.6175 10.0454 10.0454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3207-0.0604 ( 6484 PWs) bands (ev): -33.3997 -33.3997 -33.3937 -33.3937 -14.6988 -14.6988 -14.6760 -14.6760 -14.3468 -14.3468 -14.3187 -14.3187 -14.2859 -14.2859 -14.2698 -14.2698 -6.5974 -6.5974 -4.9537 -4.9537 -3.9974 -3.9974 -3.1603 -3.1603 -1.4243 -1.4243 -0.1614 -0.1614 2.2098 2.2098 2.9054 2.9054 3.2446 3.2446 3.4966 3.4966 4.6426 4.6426 4.9029 4.9029 5.0889 5.0889 5.2443 5.2443 5.9272 5.9272 6.6030 6.6030 7.2077 7.2077 8.8027 8.8027 9.2379 9.2379 9.5921 9.5921 10.1146 10.1146 10.3789 10.3789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3207 0.2034 ( 6499 PWs) bands (ev): -33.3995 -33.3995 -33.3940 -33.3940 -14.6981 -14.6981 -14.6776 -14.6776 -14.3469 -14.3469 -14.3193 -14.3193 -14.2848 -14.2848 -14.2720 -14.2720 -6.4698 -6.4698 -5.1699 -5.1699 -3.9545 -3.9545 -3.1796 -3.1796 -1.3963 -1.3963 -0.1789 -0.1789 2.4965 2.4965 2.7724 2.7724 3.2434 3.2434 3.8327 3.8327 4.2474 4.2474 4.8059 4.8059 4.9605 4.9605 5.3141 5.3141 5.9683 5.9683 6.7619 6.7619 6.9264 6.9264 9.0104 9.0104 9.6014 9.6014 10.0323 10.0323 10.0971 10.0971 10.2227 10.2227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3207-0.5878 ( 6510 PWs) bands (ev): -33.3994 -33.3994 -33.3940 -33.3940 -14.6982 -14.6982 -14.6790 -14.6790 -14.3474 -14.3474 -14.3203 -14.3203 -14.2862 -14.2862 -14.2712 -14.2712 -6.2496 -6.2496 -5.2975 -5.2975 -4.4574 -4.4574 -2.5782 -2.5782 -1.6325 -1.6325 -0.4175 -0.4175 2.5455 2.5455 2.8754 2.8754 3.5778 3.5778 4.1814 4.1814 4.4555 4.4555 4.8113 4.8113 5.0171 5.0171 5.5529 5.5529 5.7075 5.7075 6.7829 6.7829 6.9997 6.9997 8.7481 8.7481 8.8018 8.8018 9.4032 9.4032 9.6476 9.6476 10.1106 10.1106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3207-0.3241 ( 6497 PWs) bands (ev): -33.3997 -33.3997 -33.3938 -33.3938 -14.6989 -14.6989 -14.6773 -14.6773 -14.3472 -14.3472 -14.3196 -14.3196 -14.2870 -14.2870 -14.2693 -14.2693 -6.4380 -6.4380 -4.8545 -4.8545 -4.6551 -4.6551 -2.6456 -2.6456 -1.5457 -1.5457 -0.4435 -0.4435 2.5934 2.5934 2.8926 2.8926 3.2888 3.2888 3.6576 3.6576 4.5397 4.5397 5.1040 5.1040 5.2846 5.2846 5.5683 5.5683 5.9334 5.9334 6.6553 6.6553 7.4370 7.4370 8.4491 8.4491 8.5170 8.5170 9.2235 9.2235 9.7802 9.7802 9.8567 9.8567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1274 0.1688 ( 6498 PWs) bands (ev): -33.4009 -33.4009 -33.3925 -33.3925 -14.7012 -14.7012 -14.6726 -14.6726 -14.3494 -14.3494 -14.3145 -14.3145 -14.2905 -14.2905 -14.2674 -14.2674 -6.6198 -6.6198 -4.5415 -4.5415 -4.5261 -4.5261 -2.9328 -2.9328 -1.6530 -1.6530 -0.1065 -0.1065 2.5189 2.5189 2.7552 2.7552 2.7574 2.7574 3.7339 3.7339 4.7418 4.7418 4.7502 4.7502 5.4809 5.4809 5.7423 5.7423 6.1871 6.1871 6.4132 6.4132 7.6122 7.6122 7.8956 7.8956 9.1127 9.1127 9.2127 9.2127 9.4899 9.4899 10.6628 10.6628 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 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1274 0.4325 ( 6485 PWs) bands (ev): -33.4007 -33.4007 -33.3927 -33.3927 -14.7005 -14.7005 -14.6739 -14.6739 -14.3491 -14.3491 -14.3157 -14.3157 -14.2888 -14.2888 -14.2701 -14.2701 -6.5072 -6.5072 -5.0114 -5.0114 -4.0823 -4.0823 -3.1624 -3.1624 -1.5759 -1.5759 -0.0013 -0.0013 2.2080 2.2080 2.7357 2.7357 3.1850 3.1850 4.0661 4.0661 4.2981 4.2981 5.0851 5.0851 5.1319 5.1319 5.4440 5.4440 6.1561 6.1561 6.6349 6.6349 7.3234 7.3234 8.3617 8.3617 9.3190 9.3190 9.4534 9.4534 9.7690 9.7690 10.3723 10.3723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1274-0.3587 ( 6508 PWs) bands (ev): -33.4006 -33.4006 -33.3929 -33.3929 -14.6999 -14.6999 -14.6754 -14.6754 -14.3489 -14.3489 -14.3169 -14.3169 -14.2866 -14.2866 -14.2734 -14.2734 -6.3495 -6.3495 -5.3259 -5.3259 -3.6934 -3.6934 -3.4744 -3.4744 -1.5801 -1.5801 0.0652 0.0652 2.0425 2.0425 3.0216 3.0216 3.8172 3.8172 3.8757 3.8757 4.2233 4.2233 4.2880 4.2880 5.3295 5.3295 5.6660 5.6660 5.9335 5.9335 6.6578 6.6578 7.0362 7.0362 8.9114 8.9114 9.3946 9.3946 9.8028 9.8028 9.8331 9.8331 10.3783 10.3783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3845 0.1448 ( 6494 PWs) bands (ev): -33.3997 -33.3997 -33.3937 -33.3937 -14.6983 -14.6983 -14.6778 -14.6778 -14.3464 -14.3464 -14.3209 -14.3209 -14.2868 -14.2868 -14.2680 -14.2680 -6.4737 -6.4737 -5.0186 -5.0186 -4.1695 -4.1695 -3.1388 -3.1388 -1.4795 -1.4795 -0.2611 -0.2611 2.1131 2.1131 3.1892 3.1892 3.5254 3.5254 3.9362 3.9362 4.5006 4.5006 4.8391 4.8391 5.0285 5.0285 5.4833 5.4833 6.0081 6.0081 6.6717 6.6717 7.3620 7.3620 8.3614 8.3614 9.3833 9.3833 9.4108 9.4108 9.8383 9.8383 10.2405 10.2406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3845 0.4085 ( 6521 PWs) bands (ev): -33.3997 -33.3997 -33.3937 -33.3937 -14.6986 -14.6986 -14.6787 -14.6787 -14.3468 -14.3468 -14.3215 -14.3215 -14.2885 -14.2885 -14.2670 -14.2670 -6.3969 -6.3969 -4.9278 -4.9278 -4.5521 -4.5521 -2.5589 -2.5589 -1.9161 -1.9161 -0.5174 -0.5174 2.7139 2.7139 2.8948 2.8948 3.4279 3.4279 3.9577 3.9577 4.2674 4.2674 4.9128 4.9128 5.4882 5.4882 5.8725 5.8725 6.0248 6.0248 6.7741 6.7741 7.7788 7.7788 8.3495 8.3495 9.1756 9.1756 9.4520 9.4520 9.5895 9.5895 9.9505 9.9506 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 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3845-0.3827 ( 6516 PWs) bands (ev): -33.3995 -33.3995 -33.3940 -33.3940 -14.6979 -14.6979 -14.6804 -14.6804 -14.3470 -14.3470 -14.3221 -14.3221 -14.2876 -14.2876 -14.2689 -14.2689 -6.1831 -6.1831 -5.3833 -5.3833 -4.2869 -4.2869 -2.8411 -2.8411 -1.5976 -1.5976 -0.6107 -0.6107 2.7050 2.7050 3.0513 3.0513 3.2481 3.2481 4.0808 4.0808 4.4856 4.4856 4.9667 4.9667 5.5836 5.5836 5.7880 5.7880 6.0410 6.0410 6.4677 6.4677 7.1658 7.1658 8.6727 8.6727 9.0927 9.0927 9.5357 9.5357 9.8109 9.8109 10.0696 10.0696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3845-0.1190 ( 6498 PWs) bands (ev): -33.3994 -33.3994 -33.3940 -33.3940 -14.6976 -14.6976 -14.6794 -14.6794 -14.3467 -14.3467 -14.3215 -14.3215 -14.2856 -14.2856 -14.2701 -14.2701 -6.3082 -6.3082 -5.3109 -5.3109 -3.8824 -3.8824 -3.4858 -3.4858 -1.1622 -1.1622 -0.4351 -0.4351 2.5653 2.5653 2.7285 2.7285 3.5568 3.5568 3.8519 3.8519 4.3344 4.3344 4.9188 4.9188 5.3295 5.3295 5.7255 5.7255 6.1704 6.1704 6.5809 6.5809 6.8217 6.8217 8.4681 8.4681 9.2654 9.2654 9.3965 9.3965 9.7499 9.7499 10.4628 10.4629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3866 0.2168 ( 6506 PWs) bands (ev): -33.3969 -33.3969 -33.3965 -33.3965 -14.6914 -14.6914 -14.6872 -14.6872 -14.3383 -14.3383 -14.3327 -14.3327 -14.2819 -14.2819 -14.2696 -14.2696 -6.2498 -6.2498 -5.3981 -5.3981 -3.9721 -3.9721 -3.2584 -3.2584 -1.5237 -1.5237 -0.2988 -0.2988 2.1219 2.1219 3.6308 3.6308 3.8520 3.8520 4.2460 4.2460 4.4889 4.4889 4.6822 4.6822 4.8316 4.8316 5.1187 5.1187 5.8813 5.8813 6.9070 6.9070 6.9380 6.9380 9.0054 9.0054 9.2660 9.2660 9.4581 9.4581 9.9255 9.9255 10.1611 10.1611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3866 0.4806 ( 6516 PWs) bands (ev): -33.3971 -33.3971 -33.3963 -33.3963 -14.6915 -14.6915 -14.6883 -14.6883 -14.3390 -14.3390 -14.3334 -14.3334 -14.2838 -14.2838 -14.2679 -14.2679 -6.1111 -6.1111 -5.4482 -5.4482 -4.3330 -4.3330 -2.8183 -2.8183 -1.5460 -1.5460 -0.7800 -0.7800 2.7210 2.7210 3.1844 3.1844 3.4524 3.4524 4.2259 4.2259 4.5469 4.5469 5.0097 5.0097 5.3624 5.3624 5.6979 5.6979 5.9496 5.9496 6.7594 6.7594 7.1566 7.1566 8.8175 8.8175 8.9088 8.9088 9.2800 9.2800 9.6006 9.6006 10.0706 10.0706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3866-0.3106 ( 6538 PWs) bands (ev): -33.3973 -33.3973 -33.3962 -33.3962 -14.6914 -14.6914 -14.6898 -14.6898 -14.3385 -14.3385 -14.3354 -14.3354 -14.2850 -14.2850 -14.2666 -14.2666 -5.8276 -5.8276 -5.6563 -5.6563 -4.5802 -4.5802 -2.1547 -2.1547 -1.8775 -1.8775 -1.2046 -1.2046 2.7278 2.7278 2.9221 2.9221 3.8743 3.8743 4.4481 4.4481 4.7189 4.7189 5.2510 5.2510 5.6133 5.6133 5.9492 5.9492 5.9805 5.9805 6.3405 6.3405 7.5380 7.5380 8.2884 8.2884 8.5430 8.5430 9.2739 9.2739 9.6867 9.6867 9.8045 9.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.8419 ev ! total energy = -273.18265161 Ry Harris-Foulkes estimate = -273.18265161 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.38374308 Ry hartree contribution = 42.11769975 Ry xc contribution = -93.59992534 Ry ewald contribution = -175.31667625 Ry smearing contrib. (-TS) = -0.00000669 Ry convergence has been achieved in 9 iterations Writing output data file CaAs3.save init_run : 2.63s CPU 2.74s WALL ( 1 calls) electrons : 66.51s CPU 67.56s WALL ( 1 calls) Called by init_run: wfcinit : 1.90s CPU 1.95s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 58.20s CPU 59.07s WALL ( 10 calls) sum_band : 7.65s CPU 7.76s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.60s CPU 0.64s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.17s WALL ( 756 calls) cegterg : 56.09s CPU 56.86s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.09s CPU 0.98s WALL ( 360 calls) addusdens : 0.49s CPU 0.50s WALL ( 10 calls) Called by *egterg: h_psi : 35.06s CPU 35.55s WALL ( 1941 calls) s_psi : 1.73s CPU 1.84s WALL ( 1941 calls) g_psi : 0.08s CPU 0.09s WALL ( 1545 calls) cdiaghg : 14.90s CPU 14.67s WALL ( 1869 calls) cegterg:over : 2.18s CPU 2.12s WALL ( 1545 calls) cegterg:upda : 1.78s CPU 2.09s WALL ( 1545 calls) cegterg:last : 0.54s CPU 0.59s WALL ( 373 calls) cdiaghg:chol : 0.82s CPU 0.86s WALL ( 1869 calls) cdiaghg:inve : 0.48s CPU 0.55s WALL ( 1869 calls) cdiaghg:para : 0.85s CPU 0.92s WALL ( 3738 calls) Called by h_psi: h_psi:vloc : 30.45s CPU 31.03s WALL ( 1941 calls) h_psi:vnl : 4.47s CPU 4.37s WALL ( 1941 calls) add_vuspsi : 2.16s CPU 2.13s WALL ( 1941 calls) General routines calbec : 2.88s CPU 2.91s WALL ( 2301 calls) fft : 0.11s CPU 0.11s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 33.18s CPU 33.81s WALL ( 305200 calls) interpolate : 0.04s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 11.86s CPU 12.03s WALL ( 305584 calls) PWSCF : 1m12.71s CPU 1m15.18s WALL This run was terminated on: 20:32: 1 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=