Program PWSCF v.5.4.0 starts on 3Aug2017 at 18: 7:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 32 9 4442 1947 292 Max 57 33 10 4455 1979 300 Sum 2047 1185 329 160215 70749 10671 bravais-lattice index = 14 lattice parameter (alat) = 7.7352 a.u. unit-cell volume = 1627.3574 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.735215 celldm(2)= 1.327731 celldm(3)= 2.648230 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 1.327731 0.000000 ) a(3) = ( 0.000000 0.000000 2.648230 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.753165 -0.000000 ) b(3) = ( 0.000000 0.000000 0.377611 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6638653 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6638653 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1258702), wk = 0.0333333 k( 3) = ( 0.0000000 0.1882912 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1882912 0.1258702), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3765824 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3765824 0.1258702), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1258702), wk = 0.0333333 k( 9) = ( 0.2000000 0.1882912 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1882912 0.1258702), wk = 0.0666667 k( 11) = ( 0.2000000 -0.3765824 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3765824 0.1258702), wk = 0.0333333 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1258702), wk = 0.0333333 k( 15) = ( 0.4000000 0.1882912 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1882912 0.1258702), wk = 0.0666667 k( 17) = ( 0.4000000 -0.3765824 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3765824 0.1258702), wk = 0.0333333 k( 19) = ( -0.2000000 0.0000000 0.1258702), wk = 0.0333333 k( 20) = ( -0.2000000 -0.1882912 0.1258702), wk = 0.0666667 k( 21) = ( -0.2000000 0.3765824 0.1258702), wk = 0.0333333 k( 22) = ( -0.4000000 0.0000000 0.1258702), wk = 0.0333333 k( 23) = ( -0.4000000 -0.1882912 0.1258702), wk = 0.0666667 k( 24) = ( -0.4000000 0.3765824 0.1258702), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0333333 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0333333 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0333333 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.2000000 -0.0000000 0.3333333), wk = 0.0333333 k( 20) = ( -0.2000000 -0.2500000 0.3333333), wk = 0.0666667 k( 21) = ( -0.2000000 0.5000000 0.3333333), wk = 0.0333333 k( 22) = ( -0.4000000 -0.0000000 0.3333333), wk = 0.0333333 k( 23) = ( -0.4000000 -0.2500000 0.3333333), wk = 0.0666667 k( 24) = ( -0.4000000 0.5000000 0.3333333), wk = 0.0333333 Dense grid: 160215 G-vectors FFT dimensions: ( 45, 60, 120) Smooth grid: 70749 G-vectors FFT dimensions: ( 36, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 522, 86) NL pseudopotentials 0.99 Mb ( 261, 248) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4444) G-vector shells 0.02 Mb ( 2208) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.74 Mb ( 522, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.65 Mb ( 248, 2, 86) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.99994, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 16.2 secs total energy = -348.86405049 Ry Harris-Foulkes estimate = -349.39721434 Ry estimated scf accuracy < 0.81953810 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 4.0 total cpu time spent up to now is 27.4 secs total energy = -348.44610848 Ry Harris-Foulkes estimate = -349.50789382 Ry estimated scf accuracy < 2.97796953 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 4.0 total cpu time spent up to now is 37.8 secs total energy = -349.11953717 Ry Harris-Foulkes estimate = -349.21736557 Ry estimated scf accuracy < 0.28932700 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 45.6 secs total energy = -349.13499767 Ry Harris-Foulkes estimate = -349.15942270 Ry estimated scf accuracy < 0.08297323 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 3.1 total cpu time spent up to now is 54.6 secs total energy = -349.14625516 Ry Harris-Foulkes estimate = -349.14989202 Ry estimated scf accuracy < 0.01121615 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 3.1 total cpu time spent up to now is 64.7 secs total energy = -349.14881469 Ry Harris-Foulkes estimate = -349.14915269 Ry estimated scf accuracy < 0.00076877 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 7.4 total cpu time spent up to now is 77.3 secs total energy = -349.14889994 Ry Harris-Foulkes estimate = -349.14938422 Ry estimated scf accuracy < 0.00218434 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 8.0 total cpu time spent up to now is 88.6 secs total energy = -349.14914185 Ry Harris-Foulkes estimate = -349.14914752 Ry estimated scf accuracy < 0.00002345 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-08, avg # of iterations = 3.3 total cpu time spent up to now is 100.0 secs total energy = -349.14914817 Ry Harris-Foulkes estimate = -349.14915061 Ry estimated scf accuracy < 0.00000637 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-09, avg # of iterations = 1.9 total cpu time spent up to now is 108.2 secs total energy = -349.14914857 Ry Harris-Foulkes estimate = -349.14914910 Ry estimated scf accuracy < 0.00000136 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 3.1 total cpu time spent up to now is 119.4 secs total energy = -349.14914895 Ry Harris-Foulkes estimate = -349.14914909 Ry estimated scf accuracy < 0.00000040 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-10, avg # of iterations = 1.5 total cpu time spent up to now is 127.5 secs total energy = -349.14914900 Ry Harris-Foulkes estimate = -349.14914901 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-11, avg # of iterations = 3.8 total cpu time spent up to now is 139.6 secs total energy = -349.14914901 Ry Harris-Foulkes estimate = -349.14914902 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 1.0 total cpu time spent up to now is 147.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8851 PWs) bands (ev): -28.8071 -28.8071 -28.8015 -28.8015 -28.8002 -28.8002 -28.7951 -28.7951 -12.9910 -12.9910 -12.9521 -12.9521 -12.8433 -12.8433 -12.6892 -12.6892 -10.8300 -10.8300 -10.7571 -10.7571 -10.6723 -10.6723 -10.6369 -10.6369 -8.8405 -8.8405 -8.7431 -8.7431 -8.7160 -8.7160 -8.6210 -8.6210 -8.6003 -8.6003 -8.5229 -8.5229 -8.4160 -8.4160 -8.4120 -8.4120 -6.9069 -6.9069 -6.6583 -6.6583 -6.6335 -6.6335 -6.4745 -6.4745 -0.8433 -0.8433 -0.7242 -0.7242 -0.7054 -0.7054 -0.5887 -0.5887 -0.4547 -0.4547 -0.4001 -0.4001 -0.3187 -0.3187 -0.1495 -0.1495 -0.0576 -0.0576 -0.0413 -0.0413 -0.0113 -0.0113 0.0613 0.0613 2.2935 2.2935 2.3299 2.3299 2.4506 2.4506 2.6480 2.6480 3.0073 3.0073 3.1371 3.1371 3.1613 3.1613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1259 ( 8857 PWs) bands (ev): -28.8062 -28.8062 -28.8040 -28.8040 -28.7979 -28.7979 -28.7959 -28.7959 -12.9831 -12.9831 -12.9634 -12.9634 -12.8056 -12.8056 -12.7291 -12.7291 -10.7818 -10.7818 -10.7320 -10.7320 -10.7009 -10.7009 -10.6742 -10.6742 -8.8257 -8.8257 -8.7860 -8.7860 -8.6737 -8.6737 -8.6351 -8.6351 -8.5618 -8.5618 -8.4963 -8.4963 -8.4717 -8.4717 -8.4398 -8.4398 -6.8377 -6.8377 -6.7143 -6.7143 -6.5922 -6.5922 -6.5129 -6.5129 -0.8219 -0.8219 -0.7663 -0.7663 -0.6754 -0.6754 -0.6147 -0.6147 -0.4240 -0.4240 -0.3510 -0.3510 -0.3225 -0.3225 -0.2025 -0.2025 -0.0599 -0.0599 -0.0519 -0.0519 0.0075 0.0075 0.0432 0.0432 2.2987 2.2987 2.3143 2.3143 2.5088 2.5088 2.6047 2.6047 3.0567 3.0567 3.1206 3.1206 3.1740 3.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1883-0.0000 ( 8864 PWs) bands (ev): -28.8053 -28.8053 -28.8013 -28.8013 -28.8003 -28.8003 -28.7969 -28.7969 -12.9732 -12.9732 -12.9186 -12.9186 -12.8690 -12.8690 -12.7333 -12.7333 -10.8204 -10.8204 -10.7692 -10.7692 -10.6669 -10.6669 -10.6417 -10.6417 -8.7947 -8.7947 -8.7126 -8.7126 -8.6979 -8.6979 -8.6724 -8.6724 -8.5394 -8.5394 -8.5167 -8.5167 -8.4110 -8.4110 -8.4093 -8.4093 -6.9049 -6.9049 -6.7097 -6.7097 -6.6646 -6.6646 -6.5345 -6.5345 -0.8956 -0.8956 -0.8021 -0.8021 -0.7584 -0.7584 -0.6178 -0.6178 -0.5518 -0.5518 -0.3817 -0.3817 -0.2843 -0.2843 -0.1606 -0.1606 -0.0384 -0.0384 -0.0268 -0.0268 0.0243 0.0243 0.0564 0.0564 2.4144 2.4144 2.4281 2.4281 2.5047 2.5047 2.6122 2.6122 3.1344 3.1344 3.2028 3.2028 3.2231 3.2231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1883 0.1259 ( 8876 PWs) bands (ev): -28.8047 -28.8047 -28.8031 -28.8031 -28.7987 -28.7987 -28.7974 -28.7974 -12.9612 -12.9612 -12.9336 -12.9336 -12.8360 -12.8360 -12.7685 -12.7685 -10.7755 -10.7755 -10.7405 -10.7405 -10.6973 -10.6973 -10.6783 -10.6783 -8.7812 -8.7812 -8.7468 -8.7468 -8.6733 -8.6733 -8.6634 -8.6634 -8.5206 -8.5206 -8.4921 -8.4921 -8.4564 -8.4564 -8.4376 -8.4376 -6.8387 -6.8387 -6.7192 -6.7192 -6.6639 -6.6639 -6.5764 -6.5764 -0.8710 -0.8710 -0.7990 -0.7990 -0.7694 -0.7694 -0.6928 -0.6928 -0.4500 -0.4500 -0.3388 -0.3388 -0.3246 -0.3246 -0.2156 -0.2156 -0.0321 -0.0321 -0.0174 -0.0174 0.0234 0.0234 0.0462 0.0462 2.4162 2.4162 2.4218 2.4218 2.5442 2.5442 2.5975 2.5975 3.1508 3.1508 3.1870 3.1870 3.2311 3.2311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3766 0.0000 ( 8870 PWs) bands (ev): -28.8010 -28.8010 -28.8010 -28.8010 -28.8008 -28.8008 -28.8008 -28.8008 -12.9251 -12.9251 -12.9251 -12.9251 -12.8312 -12.8312 -12.8312 -12.8312 -10.7960 -10.7960 -10.7960 -10.7960 -10.6540 -10.6540 -10.6540 -10.6540 -8.7240 -8.7240 -8.7240 -8.7240 -8.6798 -8.6798 -8.6798 -8.6798 -8.5071 -8.5071 -8.5071 -8.5071 -8.4055 -8.4055 -8.4055 -8.4055 -6.8453 -6.8453 -6.8453 -6.8453 -6.6335 -6.6335 -6.6335 -6.6335 -0.9028 -0.9028 -0.9028 -0.9028 -0.7388 -0.7388 -0.7388 -0.7388 -0.4926 -0.4926 -0.4926 -0.4926 -0.2675 -0.2675 -0.2675 -0.2675 0.0068 0.0068 0.0068 0.0068 0.0792 0.0792 0.0792 0.0792 2.5411 2.5411 2.5411 2.5411 2.5736 2.5736 2.5736 2.5736 3.2548 3.2548 3.2549 3.2549 3.2894 3.2894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3766 0.1259 ( 8884 PWs) bands (ev): -28.8010 -28.8010 -28.8010 -28.8010 -28.8008 -28.8008 -28.8008 -28.8008 -12.9027 -12.9027 -12.9027 -12.9027 -12.8559 -12.8559 -12.8559 -12.8559 -10.7590 -10.7590 -10.7590 -10.7590 -10.6880 -10.6880 -10.6880 -10.6880 -8.7114 -8.7114 -8.7114 -8.7114 -8.6883 -8.6883 -8.6883 -8.6883 -8.4879 -8.4879 -8.4879 -8.4879 -8.4372 -8.4372 -8.4372 -8.4372 -6.7885 -6.7885 -6.7885 -6.7885 -6.6830 -6.6830 -6.6830 -6.6830 -0.8716 -0.8716 -0.8716 -0.8716 -0.7892 -0.7892 -0.7892 -0.7892 -0.4275 -0.4275 -0.4275 -0.4275 -0.3172 -0.3172 -0.3172 -0.3172 0.0106 0.0106 0.0106 0.0106 0.0776 0.0776 0.0776 0.0776 2.5545 2.5545 2.5545 2.5545 2.5718 2.5718 2.5718 2.5718 3.2558 3.2558 3.2558 3.2558 3.2738 3.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 8851 PWs) bands (ev): -28.8050 -28.8050 -28.8005 -28.8005 -28.7983 -28.7983 -28.7942 -28.7942 -12.9514 -12.9514 -12.9277 -12.9277 -12.8404 -12.8404 -12.7013 -12.7013 -10.8507 -10.8507 -10.7969 -10.7969 -10.7063 -10.7063 -10.6730 -10.6730 -8.8127 -8.8127 -8.7186 -8.7186 -8.7116 -8.7116 -8.6201 -8.6201 -8.6178 -8.6178 -8.5544 -8.5544 -8.4427 -8.4427 -8.4421 -8.4421 -6.8215 -6.8215 -6.5944 -6.5944 -6.5770 -6.5770 -6.4780 -6.4780 -0.8759 -0.8759 -0.7282 -0.7282 -0.6624 -0.6624 -0.6102 -0.6102 -0.5254 -0.5254 -0.4487 -0.4487 -0.3518 -0.3518 -0.2825 -0.2825 -0.2677 -0.2677 -0.2342 -0.2342 -0.2069 -0.2069 -0.1282 -0.1282 2.3909 2.3909 2.4623 2.4623 2.5130 2.5130 2.6930 2.6930 3.0641 3.0641 3.1127 3.1127 3.4068 3.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1259 ( 8851 PWs) bands (ev): -28.8043 -28.8043 -28.8023 -28.8023 -28.7966 -28.7966 -28.7949 -28.7949 -12.9482 -12.9482 -12.9361 -12.9361 -12.8046 -12.8046 -12.7360 -12.7360 -10.8088 -10.8088 -10.7771 -10.7771 -10.7281 -10.7281 -10.7089 -10.7089 -8.7995 -8.7995 -8.7637 -8.7637 -8.6670 -8.6670 -8.6323 -8.6323 -8.5804 -8.5804 -8.5263 -8.5263 -8.4949 -8.4949 -8.4667 -8.4667 -6.7607 -6.7607 -6.6479 -6.6479 -6.5506 -6.5506 -6.5011 -6.5011 -0.8519 -0.8519 -0.7863 -0.7863 -0.6447 -0.6447 -0.5980 -0.5980 -0.4678 -0.4678 -0.4067 -0.4067 -0.3755 -0.3755 -0.2953 -0.2953 -0.2676 -0.2676 -0.2522 -0.2522 -0.2203 -0.2203 -0.1681 -0.1681 2.4032 2.4032 2.4334 2.4334 2.5705 2.5705 2.6550 2.6550 3.1532 3.1532 3.1796 3.1796 3.3414 3.3414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1883-0.0000 ( 8865 PWs) bands (ev): -28.8034 -28.8034 -28.8002 -28.8002 -28.7986 -28.7986 -28.7958 -28.7958 -12.9328 -12.9328 -12.8950 -12.8950 -12.8546 -12.8546 -12.7338 -12.7338 -10.8482 -10.8482 -10.8107 -10.8107 -10.7102 -10.7102 -10.6846 -10.6846 -8.7850 -8.7850 -8.7027 -8.7027 -8.7000 -8.7000 -8.6786 -8.6786 -8.5656 -8.5656 -8.5487 -8.5487 -8.4434 -8.4434 -8.4413 -8.4413 -6.8095 -6.8095 -6.6372 -6.6372 -6.5988 -6.5988 -6.5181 -6.5181 -0.9015 -0.9015 -0.7686 -0.7686 -0.7306 -0.7306 -0.6399 -0.6399 -0.5417 -0.5417 -0.4314 -0.4314 -0.3346 -0.3346 -0.2576 -0.2576 -0.2156 -0.2156 -0.1633 -0.1633 -0.1229 -0.1229 -0.0700 -0.0700 2.3833 2.3833 2.4218 2.4218 2.4914 2.4914 2.6096 2.6096 3.1402 3.1402 3.1851 3.1851 3.4470 3.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1883 0.1259 ( 8857 PWs) bands (ev): -28.8029 -28.8029 -28.8015 -28.8015 -28.7974 -28.7974 -28.7962 -28.7962 -12.9255 -12.9255 -12.9064 -12.9064 -12.8239 -12.8239 -12.7642 -12.7642 -10.8087 -10.8087 -10.7860 -10.7860 -10.7357 -10.7357 -10.7199 -10.7199 -8.7715 -8.7715 -8.7384 -8.7384 -8.6749 -8.6749 -8.6669 -8.6669 -8.5475 -8.5475 -8.5225 -8.5225 -8.4863 -8.4863 -8.4670 -8.4670 -6.7534 -6.7534 -6.6487 -6.6487 -6.6056 -6.6056 -6.5461 -6.5461 -0.8699 -0.8699 -0.7837 -0.7837 -0.7424 -0.7424 -0.6879 -0.6879 -0.4527 -0.4527 -0.3923 -0.3923 -0.3572 -0.3572 -0.2786 -0.2786 -0.2138 -0.2138 -0.1697 -0.1697 -0.1409 -0.1409 -0.1007 -0.1007 2.3932 2.3932 2.4112 2.4112 2.5304 2.5304 2.5893 2.5893 3.2118 3.2118 3.2436 3.2436 3.3847 3.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3766 0.0000 ( 8884 PWs) bands (ev): -28.7995 -28.7995 -28.7995 -28.7995 -28.7993 -28.7993 -28.7993 -28.7993 -12.8918 -12.8918 -12.8917 -12.8917 -12.8141 -12.8141 -12.8141 -12.8141 -10.8352 -10.8352 -10.8350 -10.8350 -10.7050 -10.7050 -10.7048 -10.7048 -8.7338 -8.7338 -8.7332 -8.7332 -8.6855 -8.6855 -8.6855 -8.6855 -8.5440 -8.5440 -8.5436 -8.5436 -8.4429 -8.4429 -8.4423 -8.4423 -6.7478 -6.7478 -6.7469 -6.7469 -6.5807 -6.5807 -6.5807 -6.5807 -0.8807 -0.8807 -0.8592 -0.8592 -0.7035 -0.7035 -0.6928 -0.6928 -0.5082 -0.5082 -0.4908 -0.4908 -0.3306 -0.3306 -0.2695 -0.2695 -0.1532 -0.1532 -0.1278 -0.1278 -0.0262 -0.0262 -0.0060 -0.0060 2.4311 2.4311 2.4327 2.4327 2.4785 2.4785 2.4808 2.4808 3.2169 3.2169 3.2190 3.2190 3.4804 3.4805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3766 0.1259 ( 8868 PWs) bands (ev): -28.7995 -28.7995 -28.7995 -28.7995 -28.7994 -28.7994 -28.7994 -28.7994 -12.8731 -12.8731 -12.8731 -12.8731 -12.8343 -12.8343 -12.8343 -12.8343 -10.8019 -10.8019 -10.8018 -10.8018 -10.7368 -10.7368 -10.7368 -10.7368 -8.7196 -8.7196 -8.7190 -8.7190 -8.6947 -8.6947 -8.6946 -8.6946 -8.5235 -8.5235 -8.5232 -8.5232 -8.4728 -8.4728 -8.4722 -8.4722 -6.7036 -6.7036 -6.7030 -6.7030 -6.6203 -6.6203 -6.6201 -6.6201 -0.8516 -0.8516 -0.8251 -0.8251 -0.7510 -0.7510 -0.7443 -0.7443 -0.4556 -0.4556 -0.4271 -0.4271 -0.3607 -0.3607 -0.3152 -0.3152 -0.1382 -0.1382 -0.1093 -0.1093 -0.0468 -0.0468 -0.0354 -0.0354 2.4481 2.4481 2.4497 2.4497 2.4730 2.4730 2.4750 2.4750 3.2773 3.2773 3.2789 3.2789 3.4099 3.4101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 8841 PWs) bands (ev): -28.8012 -28.8012 -28.7995 -28.7995 -28.7947 -28.7947 -28.7932 -28.7932 -12.8867 -12.8867 -12.8487 -12.8487 -12.8469 -12.8469 -12.7525 -12.7525 -10.8803 -10.8803 -10.8629 -10.8629 -10.7512 -10.7512 -10.7357 -10.7357 -8.7552 -8.7552 -8.7163 -8.7163 -8.6671 -8.6671 -8.6303 -8.6303 -8.6246 -8.6246 -8.5977 -8.5977 -8.4904 -8.4904 -8.4866 -8.4866 -6.6593 -6.6593 -6.5372 -6.5372 -6.5009 -6.5009 -6.4899 -6.4899 -0.8959 -0.8959 -0.7870 -0.7870 -0.7303 -0.7303 -0.6858 -0.6858 -0.6622 -0.6622 -0.6197 -0.6197 -0.6001 -0.6001 -0.5363 -0.5363 -0.5089 -0.5089 -0.4610 -0.4610 -0.2120 -0.2120 -0.2009 -0.2009 2.5705 2.5705 2.6096 2.6096 2.6675 2.6675 2.7463 2.7463 3.2262 3.2262 3.2398 3.2398 3.6959 3.6959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1259 ( 8841 PWs) bands (ev): -28.8008 -28.8008 -28.8000 -28.8000 -28.7942 -28.7942 -28.7935 -28.7935 -12.8825 -12.8825 -12.8700 -12.8700 -12.8121 -12.8121 -12.7715 -12.7715 -10.8503 -10.8503 -10.8418 -10.8418 -10.7738 -10.7738 -10.7655 -10.7655 -8.7479 -8.7479 -8.7298 -8.7298 -8.6538 -8.6538 -8.6362 -8.6362 -8.5955 -8.5955 -8.5731 -8.5731 -8.5224 -8.5224 -8.5096 -8.5096 -6.6246 -6.6246 -6.5594 -6.5594 -6.5069 -6.5069 -6.4940 -6.4940 -0.8766 -0.8766 -0.8270 -0.8270 -0.7084 -0.7084 -0.6595 -0.6595 -0.6461 -0.6461 -0.6381 -0.6381 -0.5972 -0.5972 -0.5409 -0.5409 -0.4940 -0.4940 -0.4439 -0.4439 -0.2478 -0.2478 -0.2372 -0.2372 2.5862 2.5862 2.6113 2.6113 2.6761 2.6761 2.7209 2.7209 3.3438 3.3438 3.3534 3.3534 3.5854 3.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1883-0.0000 ( 8837 PWs) bands (ev): -28.8000 -28.8000 -28.7987 -28.7987 -28.7954 -28.7954 -28.7943 -28.7943 -12.8589 -12.8589 -12.8379 -12.8379 -12.8337 -12.8337 -12.7599 -12.7599 -10.8909 -10.8909 -10.8791 -10.8791 -10.7706 -10.7706 -10.7577 -10.7577 -8.7559 -8.7559 -8.7168 -8.7168 -8.6823 -8.6823 -8.6769 -8.6769 -8.6025 -8.6025 -8.5935 -8.5935 -8.4953 -8.4953 -8.4909 -8.4909 -6.6398 -6.6398 -6.5447 -6.5447 -6.5131 -6.5131 -6.5091 -6.5091 -0.8767 -0.8767 -0.7622 -0.7622 -0.7331 -0.7331 -0.6869 -0.6869 -0.6523 -0.6523 -0.5914 -0.5914 -0.4917 -0.4917 -0.4671 -0.4671 -0.3840 -0.3840 -0.3184 -0.3184 -0.1752 -0.1752 -0.1347 -0.1347 2.4092 2.4092 2.4647 2.4647 2.4748 2.4748 2.5681 2.5681 3.2494 3.2494 3.2743 3.2743 3.6957 3.6957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1883 0.1259 ( 8835 PWs) bands (ev): -28.7997 -28.7997 -28.7991 -28.7991 -28.7950 -28.7950 -28.7945 -28.7945 -12.8570 -12.8570 -12.8495 -12.8495 -12.8092 -12.8092 -12.7758 -12.7758 -10.8614 -10.8614 -10.8558 -10.8558 -10.7952 -10.7952 -10.7876 -10.7876 -8.7466 -8.7466 -8.7276 -8.7276 -8.6764 -8.6764 -8.6721 -8.6721 -8.5826 -8.5826 -8.5691 -8.5691 -8.5252 -8.5252 -8.5138 -8.5138 -6.6106 -6.6106 -6.5561 -6.5561 -6.5255 -6.5255 -6.5126 -6.5126 -0.8472 -0.8472 -0.7793 -0.7793 -0.7499 -0.7499 -0.7218 -0.7218 -0.6063 -0.6063 -0.5421 -0.5421 -0.5255 -0.5255 -0.4522 -0.4522 -0.3551 -0.3551 -0.3035 -0.3035 -0.2263 -0.2263 -0.1834 -0.1834 2.4246 2.4246 2.4505 2.4505 2.5063 2.5063 2.5510 2.5510 3.3574 3.3574 3.3759 3.3759 3.5876 3.5876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3766-0.0000 ( 8850 PWs) bands (ev): -28.7971 -28.7971 -28.7971 -28.7971 -28.7970 -28.7970 -28.7970 -28.7970 -12.8287 -12.8287 -12.8286 -12.8286 -12.7941 -12.7941 -12.7940 -12.7940 -10.8984 -10.8984 -10.8982 -10.8982 -10.7853 -10.7853 -10.7852 -10.7852 -8.7382 -8.7382 -8.7375 -8.7375 -8.7001 -8.7001 -8.6998 -8.6998 -8.5943 -8.5943 -8.5940 -8.5940 -8.4983 -8.4983 -8.4980 -8.4980 -6.5905 -6.5905 -6.5896 -6.5896 -6.5227 -6.5227 -6.5223 -6.5223 -0.8292 -0.8292 -0.7867 -0.7867 -0.7107 -0.7107 -0.7062 -0.7062 -0.6202 -0.6202 -0.5751 -0.5751 -0.3535 -0.3535 -0.3409 -0.3409 -0.2958 -0.2958 -0.2915 -0.2915 -0.0525 -0.0525 -0.0374 -0.0374 2.2788 2.2788 2.2794 2.2794 2.3351 2.3351 2.3363 2.3363 3.2783 3.2783 3.2789 3.2789 3.6913 3.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3766 0.1259 ( 8840 PWs) bands (ev): -28.7971 -28.7971 -28.7971 -28.7971 -28.7970 -28.7970 -28.7970 -28.7970 -12.8202 -12.8202 -12.8202 -12.8202 -12.8030 -12.8030 -12.8029 -12.8029 -10.8706 -10.8706 -10.8705 -10.8705 -10.8141 -10.8141 -10.8141 -10.8141 -8.7269 -8.7269 -8.7262 -8.7262 -8.7078 -8.7078 -8.7075 -8.7075 -8.5718 -8.5718 -8.5716 -8.5716 -8.5235 -8.5235 -8.5231 -8.5231 -6.5731 -6.5731 -6.5726 -6.5726 -6.5391 -6.5391 -6.5390 -6.5390 -0.8132 -0.8132 -0.7750 -0.7750 -0.7344 -0.7344 -0.7343 -0.7343 -0.5597 -0.5597 -0.5187 -0.5187 -0.4350 -0.4350 -0.4070 -0.4070 -0.2336 -0.2336 -0.2140 -0.2140 -0.1040 -0.1040 -0.0930 -0.0930 2.2982 2.2982 2.2989 2.2989 2.3273 2.3273 2.3283 2.3283 3.3780 3.3780 3.3786 3.3786 3.5851 3.5853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0000 0.1259 ( 8851 PWs) bands (ev): -28.8043 -28.8043 -28.8023 -28.8023 -28.7966 -28.7966 -28.7949 -28.7949 -12.9482 -12.9482 -12.9361 -12.9361 -12.8046 -12.8046 -12.7360 -12.7360 -10.8088 -10.8088 -10.7771 -10.7771 -10.7281 -10.7281 -10.7089 -10.7089 -8.7995 -8.7995 -8.7637 -8.7637 -8.6670 -8.6670 -8.6323 -8.6323 -8.5804 -8.5804 -8.5263 -8.5263 -8.4949 -8.4949 -8.4666 -8.4666 -6.7607 -6.7607 -6.6479 -6.6479 -6.5506 -6.5506 -6.5011 -6.5011 -0.8519 -0.8519 -0.7863 -0.7863 -0.6447 -0.6447 -0.5980 -0.5980 -0.4678 -0.4678 -0.4067 -0.4067 -0.3755 -0.3755 -0.2953 -0.2953 -0.2676 -0.2676 -0.2521 -0.2521 -0.2203 -0.2203 -0.1681 -0.1681 2.4032 2.4032 2.4334 2.4334 2.5705 2.5705 2.6550 2.6550 3.1532 3.1532 3.1796 3.1796 3.3414 3.3414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1883 0.1259 ( 8857 PWs) bands (ev): -28.8029 -28.8029 -28.8015 -28.8015 -28.7974 -28.7974 -28.7962 -28.7962 -12.9255 -12.9255 -12.9064 -12.9064 -12.8239 -12.8239 -12.7642 -12.7642 -10.8087 -10.8087 -10.7860 -10.7860 -10.7357 -10.7357 -10.7199 -10.7199 -8.7715 -8.7715 -8.7384 -8.7384 -8.6749 -8.6749 -8.6669 -8.6669 -8.5475 -8.5475 -8.5225 -8.5225 -8.4863 -8.4863 -8.4670 -8.4670 -6.7534 -6.7534 -6.6487 -6.6487 -6.6056 -6.6056 -6.5461 -6.5461 -0.8699 -0.8699 -0.7837 -0.7837 -0.7424 -0.7424 -0.6880 -0.6880 -0.4527 -0.4527 -0.3923 -0.3923 -0.3572 -0.3572 -0.2786 -0.2786 -0.2138 -0.2138 -0.1697 -0.1697 -0.1409 -0.1409 -0.1007 -0.1007 2.3932 2.3932 2.4112 2.4112 2.5304 2.5304 2.5893 2.5893 3.2118 3.2118 3.2436 3.2436 3.3846 3.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3766 0.1259 ( 8868 PWs) bands (ev): -28.7995 -28.7995 -28.7995 -28.7995 -28.7994 -28.7994 -28.7994 -28.7994 -12.8731 -12.8731 -12.8731 -12.8731 -12.8343 -12.8343 -12.8343 -12.8343 -10.8019 -10.8019 -10.8018 -10.8018 -10.7368 -10.7368 -10.7368 -10.7368 -8.7196 -8.7196 -8.7190 -8.7190 -8.6947 -8.6947 -8.6946 -8.6946 -8.5235 -8.5235 -8.5232 -8.5232 -8.4728 -8.4728 -8.4722 -8.4722 -6.7036 -6.7036 -6.7030 -6.7030 -6.6203 -6.6203 -6.6201 -6.6201 -0.8516 -0.8516 -0.8251 -0.8251 -0.7510 -0.7510 -0.7443 -0.7443 -0.4556 -0.4556 -0.4271 -0.4271 -0.3607 -0.3607 -0.3152 -0.3152 -0.1382 -0.1382 -0.1093 -0.1093 -0.0468 -0.0468 -0.0354 -0.0354 2.4481 2.4481 2.4497 2.4497 2.4730 2.4730 2.4750 2.4750 3.2773 3.2773 3.2789 3.2789 3.4099 3.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.0000 0.1259 ( 8841 PWs) bands (ev): -28.8008 -28.8008 -28.8000 -28.8000 -28.7942 -28.7942 -28.7935 -28.7935 -12.8825 -12.8825 -12.8700 -12.8700 -12.8121 -12.8121 -12.7715 -12.7715 -10.8503 -10.8503 -10.8418 -10.8418 -10.7739 -10.7739 -10.7655 -10.7655 -8.7479 -8.7479 -8.7298 -8.7298 -8.6538 -8.6538 -8.6362 -8.6362 -8.5955 -8.5955 -8.5731 -8.5731 -8.5224 -8.5224 -8.5095 -8.5095 -6.6246 -6.6246 -6.5594 -6.5594 -6.5068 -6.5068 -6.4940 -6.4940 -0.8766 -0.8766 -0.8270 -0.8270 -0.7084 -0.7084 -0.6595 -0.6595 -0.6461 -0.6461 -0.6381 -0.6381 -0.5972 -0.5972 -0.5409 -0.5409 -0.4940 -0.4940 -0.4439 -0.4439 -0.2477 -0.2477 -0.2372 -0.2372 2.5862 2.5862 2.6113 2.6113 2.6761 2.6761 2.7209 2.7209 3.3439 3.3439 3.3534 3.3534 3.5854 3.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1883 0.1259 ( 8835 PWs) bands (ev): -28.7997 -28.7997 -28.7991 -28.7991 -28.7950 -28.7950 -28.7945 -28.7945 -12.8570 -12.8570 -12.8495 -12.8495 -12.8092 -12.8092 -12.7758 -12.7758 -10.8614 -10.8614 -10.8558 -10.8558 -10.7952 -10.7952 -10.7876 -10.7876 -8.7466 -8.7466 -8.7276 -8.7276 -8.6763 -8.6763 -8.6722 -8.6722 -8.5826 -8.5826 -8.5691 -8.5691 -8.5252 -8.5252 -8.5138 -8.5138 -6.6106 -6.6106 -6.5561 -6.5561 -6.5255 -6.5255 -6.5126 -6.5126 -0.8472 -0.8472 -0.7793 -0.7793 -0.7499 -0.7499 -0.7218 -0.7218 -0.6064 -0.6064 -0.5421 -0.5421 -0.5255 -0.5255 -0.4522 -0.4522 -0.3551 -0.3551 -0.3035 -0.3035 -0.2263 -0.2263 -0.1834 -0.1834 2.4246 2.4246 2.4505 2.4505 2.5063 2.5063 2.5510 2.5510 3.3574 3.3574 3.3759 3.3759 3.5875 3.5875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.3766 0.1259 ( 8840 PWs) bands (ev): -28.7971 -28.7971 -28.7971 -28.7971 -28.7970 -28.7970 -28.7970 -28.7970 -12.8202 -12.8202 -12.8202 -12.8202 -12.8030 -12.8030 -12.8029 -12.8029 -10.8706 -10.8706 -10.8705 -10.8705 -10.8141 -10.8141 -10.8141 -10.8141 -8.7269 -8.7269 -8.7262 -8.7262 -8.7078 -8.7078 -8.7075 -8.7075 -8.5718 -8.5718 -8.5716 -8.5716 -8.5235 -8.5235 -8.5231 -8.5231 -6.5731 -6.5731 -6.5726 -6.5726 -6.5391 -6.5391 -6.5390 -6.5390 -0.8132 -0.8132 -0.7750 -0.7750 -0.7344 -0.7344 -0.7343 -0.7343 -0.5597 -0.5597 -0.5187 -0.5187 -0.4350 -0.4350 -0.4070 -0.4070 -0.2336 -0.2336 -0.2140 -0.2140 -0.1040 -0.1040 -0.0930 -0.0930 2.2982 2.2982 2.2989 2.2989 2.3273 2.3273 2.3283 2.3283 3.3780 3.3780 3.3786 3.3786 3.5851 3.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.6882 ev ! total energy = -349.14914901 Ry Harris-Foulkes estimate = -349.14914902 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -175.69665646 Ry hartree contribution = 111.89905309 Ry xc contribution = -94.71152464 Ry ewald contribution = -190.64002100 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file NClO.save init_run : 7.24s CPU 3.90s WALL ( 1 calls) electrons : 248.54s CPU 141.84s WALL ( 1 calls) Called by init_run: wfcinit : 5.88s CPU 3.07s WALL ( 1 calls) potinit : 0.29s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 205.21s CPU 118.31s WALL ( 14 calls) sum_band : 37.79s CPU 20.33s WALL ( 14 calls) v_of_rho : 0.24s CPU 0.13s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.23s CPU 0.12s WALL ( 15 calls) newd : 5.16s CPU 3.00s WALL ( 15 calls) mix_rho : 0.22s CPU 0.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.94s CPU 0.50s WALL ( 696 calls) cegterg : 195.71s CPU 113.44s WALL ( 336 calls) Called by sum_band: sum_band:bec : 6.02s CPU 3.06s WALL ( 336 calls) addusdens : 2.60s CPU 1.61s WALL ( 14 calls) Called by *egterg: h_psi : 127.19s CPU 71.11s WALL ( 1518 calls) s_psi : 12.90s CPU 6.84s WALL ( 1518 calls) g_psi : 0.26s CPU 0.14s WALL ( 1158 calls) cdiaghg : 35.09s CPU 23.01s WALL ( 1494 calls) cegterg:over : 8.50s CPU 4.98s WALL ( 1158 calls) cegterg:upda : 7.15s CPU 4.28s WALL ( 1158 calls) cegterg:last : 1.80s CPU 1.38s WALL ( 336 calls) cdiaghg:chol : 2.00s CPU 1.32s WALL ( 1494 calls) cdiaghg:inve : 1.28s CPU 0.86s WALL ( 1494 calls) cdiaghg:para : 2.44s CPU 1.59s WALL ( 2988 calls) Called by h_psi: h_psi:vloc : 100.03s CPU 56.55s WALL ( 1518 calls) h_psi:vnl : 26.78s CPU 14.31s WALL ( 1518 calls) add_vuspsi : 14.82s CPU 7.86s WALL ( 1518 calls) General routines calbec : 16.74s CPU 8.91s WALL ( 1854 calls) fft : 0.93s CPU 0.48s WALL ( 449 calls) ffts : 0.10s CPU 0.05s WALL ( 116 calls) fftw : 114.30s CPU 64.21s WALL ( 354824 calls) interpolate : 0.24s CPU 0.12s WALL ( 116 calls) Parallel routines fft_scatter : 52.62s CPU 29.01s WALL ( 355389 calls) PWSCF : 4m20.44s CPU 2m31.69s WALL This run was terminated on: 18:10:28 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=