Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:23 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 118 36 10 9592 1640 251 Max 119 37 12 9597 1659 255 Sum 4283 1327 379 345439 59413 9089 bravais-lattice index = 14 lattice parameter (alat) = 6.6859 a.u. unit-cell volume = 1246.5122 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 646.0000 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)= 6.685851 celldm(2)= 1.866026 celldm(3)= 2.235161 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 1.866026 0.000000 ) a(3) = ( 0.000000 0.000000 2.235161 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.535898 -0.000000 ) b(3) = ( 0.000000 0.000000 0.447395 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Zr 4.00 91.22400 Zr( 1.00) V 13.00 50.94150 V( 1.00) P 5.00 30.97380 P( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1491317), wk = 0.0238095 k( 3) = ( 0.0000000 0.1339746 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1339746 0.1491317), wk = 0.0238095 k( 5) = ( 0.0000000 -0.2679491 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2679491 0.1491317), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1491317), wk = 0.0476190 k( 9) = ( 0.1428571 0.1339746 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1339746 0.1491317), wk = 0.0476190 k( 11) = ( 0.1428571 -0.2679491 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2679491 0.1491317), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1491317), wk = 0.0476190 k( 15) = ( 0.2857143 0.1339746 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1339746 0.1491317), wk = 0.0476190 k( 17) = ( 0.2857143 -0.2679491 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2679491 0.1491317), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1491317), wk = 0.0476190 k( 21) = ( 0.4285714 0.1339746 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1339746 0.1491317), wk = 0.0476190 k( 23) = ( 0.4285714 -0.2679491 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2679491 0.1491317), wk = 0.0476190 k( 25) = ( 0.0000000 0.1339746 -0.1491317), wk = 0.0238095 k( 26) = ( -0.1428571 0.1339746 -0.1491317), wk = 0.0476190 k( 27) = ( -0.2857143 0.1339746 -0.1491317), wk = 0.0476190 k( 28) = ( -0.4285714 0.1339746 -0.1491317), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0238095 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0476190 k( 11) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0476190 k( 17) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0476190 k( 23) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 k( 25) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0238095 k( 26) = ( -0.1428571 0.2500000 -0.3333333), wk = 0.0476190 k( 27) = ( -0.2857143 0.2500000 -0.3333333), wk = 0.0476190 k( 28) = ( -0.4285714 0.2500000 -0.3333333), wk = 0.0476190 Dense grid: 345439 G-vectors FFT dimensions: ( 60, 108, 125) Smooth grid: 59413 G-vectors FFT dimensions: ( 32, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 442, 106) NL pseudopotentials 1.13 Mb ( 221, 336) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 9597) G-vector shells 0.04 Mb ( 4658) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 442, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.09 Mb ( 336, 2, 106) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 87.98707, renormalised to 88.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 66.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 18.8 secs total energy = -677.61057086 Ry Harris-Foulkes estimate = -678.48212025 Ry estimated scf accuracy < 1.10719851 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 7.0 total cpu time spent up to now is 38.5 secs total energy = -675.96214553 Ry Harris-Foulkes estimate = -680.98549487 Ry estimated scf accuracy < 24.41172219 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 6.0 total cpu time spent up to now is 57.3 secs total energy = -678.32898891 Ry Harris-Foulkes estimate = -678.37352197 Ry estimated scf accuracy < 0.15925370 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 8.2 total cpu time spent up to now is 73.7 secs total energy = -678.35162921 Ry Harris-Foulkes estimate = -678.35704372 Ry estimated scf accuracy < 0.01368334 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 10.3 total cpu time spent up to now is 98.8 secs total energy = -678.35121331 Ry Harris-Foulkes estimate = -678.35899408 Ry estimated scf accuracy < 0.04852767 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 7.8 total cpu time spent up to now is 115.3 secs total energy = -678.35496394 Ry Harris-Foulkes estimate = -678.35868177 Ry estimated scf accuracy < 0.03976402 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 2.1 total cpu time spent up to now is 124.5 secs total energy = -678.35641079 Ry Harris-Foulkes estimate = -678.35655150 Ry estimated scf accuracy < 0.00139087 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 8.0 total cpu time spent up to now is 143.5 secs total energy = -678.35678029 Ry Harris-Foulkes estimate = -678.35693641 Ry estimated scf accuracy < 0.00114657 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.0 total cpu time spent up to now is 152.7 secs total energy = -678.35682814 Ry Harris-Foulkes estimate = -678.35685995 Ry estimated scf accuracy < 0.00055659 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-07, avg # of iterations = 1.1 total cpu time spent up to now is 161.3 secs total energy = -678.35682684 Ry Harris-Foulkes estimate = -678.35684492 Ry estimated scf accuracy < 0.00022955 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 3.6 total cpu time spent up to now is 171.6 secs total energy = -678.35684183 Ry Harris-Foulkes estimate = -678.35684362 Ry estimated scf accuracy < 0.00001571 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 4.9 total cpu time spent up to now is 188.0 secs total energy = -678.35685353 Ry Harris-Foulkes estimate = -678.35685441 Ry estimated scf accuracy < 0.00001839 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 1.0 total cpu time spent up to now is 196.6 secs total energy = -678.35685026 Ry Harris-Foulkes estimate = -678.35685364 Ry estimated scf accuracy < 0.00001254 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 3.4 total cpu time spent up to now is 208.2 secs total energy = -678.35685227 Ry Harris-Foulkes estimate = -678.35685307 Ry estimated scf accuracy < 0.00000568 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-09, avg # of iterations = 1.3 total cpu time spent up to now is 217.0 secs total energy = -678.35685237 Ry Harris-Foulkes estimate = -678.35685258 Ry estimated scf accuracy < 0.00000086 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-10, avg # of iterations = 4.6 total cpu time spent up to now is 230.4 secs total energy = -678.35685262 Ry Harris-Foulkes estimate = -678.35685268 Ry estimated scf accuracy < 0.00000047 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-10, avg # of iterations = 1.1 total cpu time spent up to now is 239.0 secs total energy = -678.35685262 Ry Harris-Foulkes estimate = -678.35685264 Ry estimated scf accuracy < 0.00000008 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-11, avg # of iterations = 4.2 total cpu time spent up to now is 252.3 secs total energy = -678.35685264 Ry Harris-Foulkes estimate = -678.35685265 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-11, avg # of iterations = 3.0 total cpu time spent up to now is 261.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7475 PWs) bands (ev): -51.0767 -51.0767 -51.0765 -51.0765 -50.9589 -50.9589 -50.9589 -50.9589 -25.5716 -25.5716 -25.5714 -25.5714 -25.3982 -25.3982 -25.3965 -25.3965 -24.8112 -24.8112 -24.8106 -24.8106 -24.6643 -24.6643 -24.6637 -24.6637 -24.6291 -24.6291 -24.6277 -24.6277 -24.4309 -24.4309 -24.4305 -24.4305 0.3878 0.3878 1.4084 1.4084 1.4598 1.4598 1.7222 1.7222 6.8173 6.8173 6.8711 6.8711 7.6836 7.6836 7.8478 7.8478 8.0592 8.0592 8.6622 8.6622 8.6914 8.6914 9.1192 9.1192 9.2427 9.2427 9.4345 9.4345 9.5211 9.5211 10.2407 10.2407 10.5693 10.5693 10.6727 10.6727 11.3762 11.3762 11.3872 11.3872 11.4242 11.4242 11.6162 11.6162 11.7465 11.7465 12.1152 12.1152 12.1541 12.1541 12.1887 12.1887 12.6309 12.6309 13.2847 13.2847 13.5133 13.5133 13.5368 13.5368 13.5580 13.5580 13.5768 13.5768 13.9309 13.9309 13.9446 13.9446 14.0194 14.0194 14.5618 14.5618 14.6699 14.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1491 ( 7444 PWs) bands (ev): -51.0767 -51.0767 -51.0765 -51.0765 -50.9589 -50.9589 -50.9589 -50.9589 -25.5715 -25.5715 -25.5714 -25.5714 -25.3977 -25.3977 -25.3970 -25.3970 -24.8111 -24.8111 -24.8108 -24.8108 -24.6641 -24.6641 -24.6638 -24.6638 -24.6287 -24.6287 -24.6280 -24.6280 -24.4308 -24.4308 -24.4306 -24.4306 0.5680 0.5680 1.0050 1.0050 1.6552 1.6552 1.7153 1.7153 6.9813 6.9813 7.3502 7.3502 7.5303 7.5303 7.7078 7.7078 7.8793 7.8793 8.2310 8.2310 8.8687 8.8687 9.0687 9.0687 9.0750 9.0750 9.2020 9.2020 9.8376 9.8376 10.3904 10.3904 10.5609 10.5609 10.9402 10.9402 11.2531 11.2531 11.4481 11.4481 11.6335 11.6335 11.6482 11.6482 11.6543 11.6543 11.7723 11.7723 12.0828 12.0828 12.2186 12.2186 12.4546 12.4546 12.9574 12.9574 13.1640 13.1640 13.4464 13.4464 13.9667 13.9667 13.9819 13.9819 14.0901 14.0901 14.3077 14.3077 14.3303 14.3303 14.4075 14.4075 14.5059 14.5059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1340-0.0000 ( 7480 PWs) bands (ev): -51.0767 -51.0767 -51.0765 -51.0765 -50.9589 -50.9589 -50.9589 -50.9589 -25.5716 -25.5716 -25.5714 -25.5714 -25.3979 -25.3979 -25.3968 -25.3968 -24.8111 -24.8111 -24.8106 -24.8106 -24.6642 -24.6642 -24.6638 -24.6638 -24.6289 -24.6289 -24.6279 -24.6279 -24.4309 -24.4309 -24.4306 -24.4306 0.5484 0.5484 1.3797 1.3797 1.4345 1.4345 1.5752 1.5752 6.7525 6.7525 7.0350 7.0350 7.0941 7.0941 8.0309 8.0309 8.3340 8.3340 8.5457 8.5457 8.8154 8.8154 9.1386 9.1386 9.2200 9.2200 9.3841 9.3841 9.5802 9.5802 10.4505 10.4505 10.4551 10.4551 10.6892 10.6892 11.3402 11.3402 11.4130 11.4130 11.4241 11.4241 11.5404 11.5404 11.8027 11.8027 12.1124 12.1124 12.4693 12.4693 12.5817 12.5817 12.7000 12.7000 13.0610 13.0610 13.1778 13.1778 13.2841 13.2841 13.3214 13.3214 13.7826 13.7826 14.0704 14.0704 14.1975 14.1975 14.3111 14.3111 14.3673 14.3674 14.3861 14.3861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0487 0.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1340 0.1491 ( 7461 PWs) bands (ev): -51.0766 -51.0766 -51.0766 -51.0766 -50.9589 -50.9589 -50.9589 -50.9589 -25.5715 -25.5715 -25.5714 -25.5714 -25.3976 -25.3976 -25.3971 -25.3971 -24.8110 -24.8110 -24.8107 -24.8107 -24.6641 -24.6641 -24.6639 -24.6639 -24.6286 -24.6286 -24.6281 -24.6281 -24.4308 -24.4308 -24.4307 -24.4307 0.7105 0.7105 1.0889 1.0889 1.5225 1.5225 1.5870 1.5870 7.0144 7.0144 7.0891 7.0891 7.1130 7.1130 7.6024 7.6024 8.2861 8.2861 8.5914 8.5914 8.9597 8.9597 9.1008 9.1008 9.1480 9.1480 9.2606 9.2606 9.8196 9.8196 10.2298 10.2298 10.6000 10.6000 10.9824 10.9824 11.2541 11.2541 11.4059 11.4059 11.4647 11.4647 11.5841 11.5841 11.6386 11.6386 11.8299 11.8299 12.2763 12.2763 12.3237 12.3237 12.7786 12.7786 13.0404 13.0404 13.2992 13.2992 13.6133 13.6133 13.6921 13.6921 13.9857 13.9857 14.0157 14.0157 14.0686 14.0686 14.1204 14.1204 14.3053 14.3053 14.3677 14.3677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1897 0.1897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2679 0.0000 ( 7444 PWs) bands (ev): -51.0766 -51.0766 -51.0766 -51.0766 -50.9589 -50.9589 -50.9589 -50.9589 -25.5715 -25.5715 -25.5714 -25.5714 -25.3973 -25.3973 -25.3973 -25.3973 -24.8108 -24.8108 -24.8108 -24.8108 -24.6641 -24.6641 -24.6640 -24.6640 -24.6283 -24.6283 -24.6283 -24.6283 -24.4308 -24.4308 -24.4308 -24.4308 0.9622 0.9622 0.9622 0.9622 1.4878 1.4878 1.4878 1.4878 6.7263 6.7263 6.7263 6.7263 7.5647 7.5647 7.5647 7.5647 8.5425 8.5425 8.5425 8.5425 9.0756 9.0756 9.0756 9.0756 9.1777 9.1777 9.1777 9.1777 9.9768 9.9768 9.9768 9.9768 10.7229 10.7229 10.7229 10.7229 11.3892 11.3892 11.3892 11.3892 11.4626 11.4626 11.4626 11.4626 12.2480 12.2480 12.2480 12.2480 12.3632 12.3632 12.3632 12.3632 13.0209 13.0209 13.0209 13.0209 13.2927 13.2927 13.2927 13.2927 13.6012 13.6012 13.6012 13.6012 13.8518 13.8518 13.8518 13.8518 14.0520 14.0520 14.0521 14.0521 14.5360 14.5360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4953 0.4953 0.4950 0.4950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2679 0.1491 ( 7442 PWs) bands (ev): -51.0766 -51.0766 -51.0766 -51.0766 -50.9589 -50.9589 -50.9589 -50.9589 -25.5715 -25.5715 -25.5714 -25.5714 -25.3973 -25.3973 -25.3973 -25.3973 -24.8108 -24.8108 -24.8108 -24.8108 -24.6640 -24.6640 -24.6640 -24.6640 -24.6284 -24.6284 -24.6283 -24.6283 -24.4308 -24.4308 -24.4308 -24.4308 1.0567 1.0567 1.0567 1.0567 1.3806 1.3806 1.3806 1.3806 6.8525 6.8525 6.8525 6.8525 7.3308 7.3308 7.3308 7.3308 8.6474 8.6474 8.6474 8.6474 9.1749 9.1749 9.1750 9.1750 9.1826 9.1826 9.1826 9.1826 9.9299 9.9299 9.9299 9.9299 10.8455 10.8455 10.8455 10.8455 11.3365 11.3365 11.3365 11.3365 11.5303 11.5303 11.5303 11.5303 11.7698 11.7698 11.7698 11.7698 12.2968 12.2968 12.2968 12.2968 13.1130 13.1130 13.1130 13.1130 13.5652 13.5652 13.5652 13.5652 13.6177 13.6177 13.6177 13.6177 14.0332 14.0332 14.0332 14.0333 14.0687 14.0687 14.0688 14.0688 14.6232 14.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 7415 PWs) bands (ev): -51.0705 -51.0705 -51.0703 -51.0703 -50.9644 -50.9644 -50.9643 -50.9643 -25.5693 -25.5693 -25.5692 -25.5692 -25.4132 -25.4132 -25.4118 -25.4118 -24.8141 -24.8141 -24.8135 -24.8135 -24.6861 -24.6861 -24.6854 -24.6854 -24.5999 -24.5999 -24.5989 -24.5989 -24.4335 -24.4335 -24.4331 -24.4331 0.5888 0.5888 1.5304 1.5304 1.5341 1.5341 1.7562 1.7562 6.9800 6.9800 7.0774 7.0774 7.7860 7.7860 7.9967 7.9967 8.2440 8.2440 8.5728 8.5728 8.7166 8.7166 8.7869 8.7869 8.9796 8.9796 9.1442 9.1442 9.2868 9.2868 9.4939 9.4939 10.7509 10.7509 11.0647 11.0647 11.3104 11.3104 11.4096 11.4096 11.4788 11.4788 11.5850 11.5850 11.7104 11.7104 11.7580 11.7580 12.3107 12.3107 12.4341 12.4341 12.9463 12.9463 12.9976 12.9976 13.0091 13.0091 13.2261 13.2261 13.4366 13.4366 13.4785 13.4785 13.9817 13.9817 14.0998 14.0998 14.3082 14.3082 14.4662 14.4662 14.5723 14.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.8447 0.8447 0.6994 0.6994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1491 ( 7444 PWs) bands (ev): -51.0705 -51.0705 -51.0704 -51.0704 -50.9644 -50.9644 -50.9643 -50.9643 -25.5693 -25.5693 -25.5692 -25.5692 -25.4129 -25.4129 -25.4121 -25.4121 -24.8140 -24.8140 -24.8136 -24.8136 -24.6860 -24.6860 -24.6856 -24.6856 -24.5999 -24.5999 -24.5990 -24.5990 -24.4337 -24.4337 -24.4330 -24.4330 0.7541 0.7541 1.1513 1.1513 1.7180 1.7180 1.7572 1.7572 7.2038 7.2038 7.4414 7.4414 7.7270 7.7270 7.8436 7.8436 8.0939 8.0939 8.1705 8.1705 8.6768 8.6768 8.8696 8.8696 8.9261 8.9261 8.9472 8.9472 9.4222 9.4222 9.5910 9.5910 10.9635 10.9635 11.0218 11.0218 11.2893 11.2893 11.3429 11.3429 11.4998 11.4998 11.5591 11.5591 11.6133 11.6133 11.9462 11.9462 12.1086 12.1086 12.4641 12.4641 12.5380 12.5380 12.7951 12.7951 13.3316 13.3316 13.4042 13.4042 13.4639 13.4639 13.8670 13.8670 14.1425 14.1425 14.2295 14.2295 14.3300 14.3300 14.3718 14.3718 14.6332 14.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1340-0.0000 ( 7451 PWs) bands (ev): -51.0705 -51.0705 -51.0704 -51.0704 -50.9644 -50.9644 -50.9644 -50.9644 -25.5694 -25.5694 -25.5692 -25.5692 -25.4130 -25.4130 -25.4120 -25.4120 -24.8141 -24.8141 -24.8135 -24.8135 -24.6862 -24.6862 -24.6854 -24.6854 -24.6001 -24.6001 -24.5988 -24.5988 -24.4336 -24.4336 -24.4332 -24.4332 0.7338 0.7338 1.4635 1.4635 1.5483 1.5483 1.6386 1.6386 6.9724 6.9724 7.1519 7.1519 7.2641 7.2641 8.0705 8.0705 8.4442 8.4442 8.5337 8.5337 8.8192 8.8192 8.8987 8.8987 8.9990 8.9990 9.2196 9.2196 9.2347 9.2347 9.4717 9.4717 10.8527 10.8527 11.1119 11.1119 11.3677 11.3677 11.3804 11.3804 11.4161 11.4161 11.4716 11.4716 11.8536 11.8536 11.8882 11.8882 12.3826 12.3826 12.4642 12.4642 12.6748 12.6748 12.8586 12.8586 13.0514 13.0514 13.2555 13.2555 13.5338 13.5338 13.6810 13.6810 13.8666 13.8666 13.9979 13.9979 14.2382 14.2382 14.3269 14.3269 14.5463 14.5463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0943 0.0943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1340 0.1491 ( 7452 PWs) bands (ev): -51.0705 -51.0705 -51.0704 -51.0704 -50.9644 -50.9644 -50.9644 -50.9644 -25.5693 -25.5693 -25.5692 -25.5692 -25.4127 -25.4127 -25.4122 -25.4122 -24.8139 -24.8139 -24.8136 -24.8136 -24.6860 -24.6860 -24.6856 -24.6856 -24.5999 -24.5999 -24.5990 -24.5990 -24.4336 -24.4336 -24.4332 -24.4332 0.8814 0.8814 1.2223 1.2223 1.5999 1.5999 1.6565 1.6565 7.2106 7.2106 7.2559 7.2559 7.3017 7.3017 7.7055 7.7055 8.3437 8.3437 8.5427 8.5427 8.8045 8.8045 8.8622 8.8622 8.9996 8.9996 9.1054 9.1054 9.4106 9.4106 9.4985 9.4985 10.9632 10.9632 11.0839 11.0839 11.2487 11.2487 11.3240 11.3240 11.4799 11.4799 11.5463 11.5463 11.6394 11.6394 11.9037 11.9037 12.1693 12.1693 12.3342 12.3342 12.8777 12.8777 13.0029 13.0029 13.2502 13.2502 13.3294 13.3294 13.4127 13.4127 13.8983 13.8983 13.9609 13.9609 14.1113 14.1113 14.2548 14.2548 14.3440 14.3440 14.4283 14.4283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7857 0.7857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2679 0.0000 ( 7486 PWs) bands (ev): -51.0704 -51.0704 -51.0704 -51.0704 -50.9644 -50.9644 -50.9644 -50.9644 -25.5694 -25.5694 -25.5691 -25.5691 -25.4125 -25.4125 -25.4125 -25.4125 -24.8140 -24.8140 -24.8135 -24.8135 -24.6864 -24.6864 -24.6853 -24.6853 -24.6002 -24.6002 -24.5987 -24.5987 -24.4336 -24.4336 -24.4332 -24.4332 1.1007 1.1007 1.1030 1.1030 1.5775 1.5775 1.5785 1.5785 6.9392 6.9392 6.9453 6.9453 7.5930 7.5930 7.5964 7.5964 8.5861 8.5861 8.5974 8.5974 8.8358 8.8358 8.8547 8.8547 9.2119 9.2119 9.2214 9.2214 9.3577 9.3577 9.3605 9.3605 11.0349 11.0349 11.0388 11.0388 11.3239 11.3239 11.3303 11.3303 11.4409 11.4409 11.4448 11.4448 12.0636 12.0636 12.0651 12.0651 12.3595 12.3595 12.3707 12.3707 12.7349 12.7349 12.7623 12.7623 13.2125 13.2125 13.2403 13.2403 13.3749 13.3749 13.3780 13.3780 14.0024 14.0024 14.0173 14.0173 14.1669 14.1669 14.1718 14.1718 14.6036 14.6037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2679 0.1491 ( 7464 PWs) bands (ev): -51.0704 -51.0704 -51.0704 -51.0704 -50.9644 -50.9644 -50.9644 -50.9644 -25.5694 -25.5694 -25.5692 -25.5692 -25.4125 -25.4125 -25.4125 -25.4125 -24.8139 -24.8139 -24.8136 -24.8136 -24.6861 -24.6861 -24.6856 -24.6856 -24.5998 -24.5998 -24.5990 -24.5990 -24.4335 -24.4335 -24.4333 -24.4333 1.1846 1.1846 1.1861 1.1861 1.4845 1.4845 1.4846 1.4846 7.0690 7.0690 7.0720 7.0720 7.4297 7.4297 7.4304 7.4304 8.6513 8.6513 8.6543 8.6543 8.7918 8.7918 8.8001 8.8001 9.2453 9.2453 9.2472 9.2472 9.3858 9.3858 9.3869 9.3869 11.0435 11.0435 11.0465 11.0465 11.2219 11.2219 11.2271 11.2271 11.5482 11.5482 11.5494 11.5494 11.9675 11.9675 11.9686 11.9686 12.0624 12.0624 12.0640 12.0640 12.9828 12.9828 12.9875 12.9875 13.2843 13.2843 13.2957 13.2957 13.5911 13.5911 13.6015 13.6015 14.0317 14.0317 14.0376 14.0376 14.3062 14.3062 14.3137 14.3137 14.6636 14.6636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9414 0.9414 0.9194 0.9194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 7417 PWs) bands (ev): -51.0533 -51.0533 -51.0533 -51.0533 -50.9799 -50.9799 -50.9799 -50.9799 -25.5600 -25.5600 -25.5596 -25.5596 -25.4520 -25.4520 -25.4511 -25.4511 -24.8117 -24.8117 -24.8111 -24.8111 -24.7221 -24.7221 -24.7214 -24.7214 -24.5515 -24.5515 -24.5510 -24.5510 -24.4441 -24.4441 -24.4438 -24.4438 1.1192 1.1192 1.6933 1.6933 1.8223 1.8223 1.8311 1.8311 7.1781 7.1781 7.5157 7.5157 7.7435 7.7435 7.9942 7.9942 8.0314 8.0314 8.2595 8.2595 8.7611 8.7611 8.8236 8.8236 8.8375 8.8375 8.8732 8.8732 8.8890 8.8890 8.9033 8.9033 11.0529 11.0529 11.1445 11.1445 11.2180 11.2180 11.3026 11.3026 11.4796 11.4796 11.6988 11.6988 11.7930 11.7930 11.8196 11.8196 11.8662 11.8662 12.2783 12.2783 12.5784 12.5784 12.6195 12.6195 12.8742 12.8742 13.1323 13.1323 13.6011 13.6011 13.8300 13.8300 13.8360 13.8360 14.0074 14.0074 14.1845 14.1845 14.2317 14.2317 14.7558 14.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 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 = 0.2857-0.0000 0.1491 ( 7434 PWs) bands (ev): -51.0533 -51.0533 -51.0533 -51.0533 -50.9799 -50.9799 -50.9799 -50.9799 -25.5599 -25.5599 -25.5597 -25.5597 -25.4518 -25.4518 -25.4513 -25.4513 -24.8116 -24.8116 -24.8112 -24.8112 -24.7220 -24.7220 -24.7215 -24.7215 -24.5516 -24.5516 -24.5510 -24.5510 -24.4443 -24.4443 -24.4436 -24.4436 1.2372 1.2372 1.5059 1.5059 1.8473 1.8473 1.8640 1.8640 7.2823 7.2823 7.5769 7.5769 7.7883 7.7883 8.0378 8.0378 8.0907 8.0907 8.3153 8.3153 8.3728 8.3728 8.5939 8.5939 8.7557 8.7557 8.8443 8.8443 8.9906 8.9906 9.0325 9.0325 11.0611 11.0611 11.0816 11.0816 11.3268 11.3268 11.3558 11.3558 11.3623 11.3623 11.4738 11.4738 11.6356 11.6356 11.7037 11.7037 12.2238 12.2238 12.3154 12.3154 12.6045 12.6045 12.9128 12.9128 13.1066 13.1066 13.2604 13.2604 13.7078 13.7078 13.7870 13.7870 13.8203 13.8203 13.9317 13.9317 14.1255 14.1255 14.2649 14.2649 14.3999 14.3999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1340-0.0000 ( 7441 PWs) bands (ev): -51.0533 -51.0533 -51.0533 -51.0533 -50.9799 -50.9799 -50.9799 -50.9799 -25.5600 -25.5600 -25.5596 -25.5596 -25.4519 -25.4519 -25.4513 -25.4513 -24.8116 -24.8116 -24.8111 -24.8111 -24.7221 -24.7221 -24.7215 -24.7215 -24.5516 -24.5516 -24.5508 -24.5508 -24.4442 -24.4442 -24.4437 -24.4437 1.2162 1.2162 1.6594 1.6594 1.7782 1.7782 1.8129 1.8129 7.2816 7.2816 7.3031 7.3031 7.5257 7.5257 7.8649 7.8649 8.1127 8.1127 8.6453 8.6453 8.7264 8.7264 8.7553 8.7553 8.8433 8.8433 8.9128 8.9128 8.9348 8.9348 8.9832 8.9832 10.9425 10.9425 11.1586 11.1586 11.2026 11.2026 11.3582 11.3582 11.4579 11.4579 11.5417 11.5417 11.6350 11.6350 11.9184 11.9184 12.0654 12.0654 12.0877 12.0877 12.5222 12.5222 12.6122 12.6122 12.9471 12.9471 13.3942 13.3942 13.6088 13.6088 13.6184 13.6184 13.9094 13.9094 13.9732 13.9732 14.2429 14.2429 14.3244 14.3244 14.6763 14.6763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1340 0.1491 ( 7443 PWs) bands (ev): -51.0533 -51.0533 -51.0533 -51.0533 -50.9799 -50.9799 -50.9799 -50.9799 -25.5599 -25.5599 -25.5597 -25.5597 -25.4517 -25.4517 -25.4514 -25.4514 -24.8115 -24.8115 -24.8112 -24.8112 -24.7220 -24.7220 -24.7216 -24.7216 -24.5515 -24.5515 -24.5510 -24.5510 -24.4442 -24.4442 -24.4437 -24.4437 1.3195 1.3195 1.5437 1.5437 1.7739 1.7739 1.8214 1.8214 7.3183 7.3183 7.4385 7.4385 7.5331 7.5331 7.8473 7.8473 8.1519 8.1519 8.4077 8.4077 8.6089 8.6089 8.6472 8.6472 8.8151 8.8151 8.9005 8.9005 9.0523 9.0523 9.0712 9.0712 10.9966 10.9966 11.0704 11.0704 11.2061 11.2061 11.2238 11.2238 11.4921 11.4921 11.5347 11.5347 11.6239 11.6239 11.8183 11.8183 12.0567 12.0567 12.1491 12.1491 12.7248 12.7248 12.8443 12.8443 13.1979 13.1979 13.2470 13.2470 13.6266 13.6266 13.7059 13.7059 13.8460 13.8460 13.9798 13.9798 14.2182 14.2182 14.2866 14.2866 14.7393 14.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2679-0.0000 ( 7450 PWs) bands (ev): -51.0533 -51.0533 -51.0533 -51.0533 -50.9799 -50.9799 -50.9799 -50.9799 -25.5600 -25.5600 -25.5596 -25.5596 -25.4516 -25.4516 -25.4515 -25.4515 -24.8115 -24.8115 -24.8112 -24.8112 -24.7221 -24.7221 -24.7215 -24.7215 -24.5517 -24.5517 -24.5507 -24.5507 -24.4443 -24.4443 -24.4437 -24.4437 1.4477 1.4477 1.4521 1.4521 1.7826 1.7826 1.7851 1.7851 7.1773 7.1773 7.1816 7.1816 7.7270 7.7270 7.7478 7.7478 8.2556 8.2556 8.2595 8.2595 8.7395 8.7395 8.7542 8.7542 8.9488 8.9488 8.9518 8.9518 9.1127 9.1127 9.1209 9.1209 11.0764 11.0764 11.0829 11.0829 11.2129 11.2129 11.2143 11.2143 11.4198 11.4198 11.4236 11.4236 11.7349 11.7349 11.7540 11.7540 12.0440 12.0440 12.0472 12.0472 12.5591 12.5591 12.5601 12.5601 13.2825 13.2825 13.2918 13.2918 13.6306 13.6306 13.6452 13.6452 13.9230 13.9230 13.9268 13.9268 14.3159 14.3159 14.3322 14.3322 14.8277 14.8312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2679 0.1491 ( 7450 PWs) bands (ev): -51.0533 -51.0533 -51.0533 -51.0533 -50.9799 -50.9799 -50.9799 -50.9799 -25.5599 -25.5599 -25.5597 -25.5597 -25.4516 -25.4516 -25.4515 -25.4515 -24.8114 -24.8114 -24.8113 -24.8113 -24.7220 -24.7220 -24.7216 -24.7216 -24.5515 -24.5515 -24.5510 -24.5510 -24.4442 -24.4442 -24.4438 -24.4438 1.5033 1.5033 1.5059 1.5059 1.7263 1.7263 1.7271 1.7271 7.2737 7.2737 7.2770 7.2770 7.6407 7.6407 7.6606 7.6606 8.2093 8.2093 8.2112 8.2112 8.6929 8.6929 8.6939 8.6939 9.0085 9.0085 9.0232 9.0232 9.1129 9.1129 9.1223 9.1223 11.0096 11.0096 11.0106 11.0106 11.1119 11.1119 11.1158 11.1158 11.5475 11.5475 11.5499 11.5499 11.6944 11.6944 11.7070 11.7070 12.1267 12.1267 12.1272 12.1272 12.5809 12.5809 12.5815 12.5815 13.4589 13.4589 13.4621 13.4621 13.6335 13.6335 13.6349 13.6349 13.9113 13.9113 13.9161 13.9161 14.3242 14.3242 14.3320 14.3320 14.8701 14.8711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 7419 PWs) bands (ev): -51.0291 -51.0291 -51.0290 -51.0290 -51.0029 -51.0029 -51.0028 -51.0028 -25.5373 -25.5373 -25.5367 -25.5367 -25.4987 -25.4987 -25.4982 -25.4982 -24.7932 -24.7932 -24.7926 -24.7926 -24.7607 -24.7607 -24.7601 -24.7601 -24.5043 -24.5043 -24.5042 -24.5042 -24.4673 -24.4673 -24.4671 -24.4671 1.7295 1.7295 1.8324 1.8324 1.8742 1.8742 2.0051 2.0051 7.0456 7.0456 7.0755 7.0755 7.3073 7.3073 7.6130 7.6130 8.0183 8.0183 8.3158 8.3158 8.7992 8.7992 8.8346 8.8346 8.9714 8.9714 9.0773 9.0773 9.1576 9.1576 9.2602 9.2602 10.9610 10.9610 10.9724 10.9724 11.2885 11.2885 11.3981 11.3981 11.4246 11.4246 11.4334 11.4334 11.5305 11.5305 11.6776 11.6776 12.1204 12.1204 12.2048 12.2048 12.3562 12.3562 12.4491 12.4491 12.9523 12.9523 13.4408 13.4408 13.4728 13.4728 13.6707 13.6707 13.7969 13.7969 13.8299 13.8299 13.9168 13.9168 14.1146 14.1146 14.5315 14.5315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1491 ( 7433 PWs) bands (ev): -51.0291 -51.0291 -51.0290 -51.0290 -51.0029 -51.0029 -51.0028 -51.0028 -25.5372 -25.5372 -25.5368 -25.5368 -25.4987 -25.4987 -25.4983 -25.4983 -24.7932 -24.7932 -24.7926 -24.7926 -24.7607 -24.7607 -24.7601 -24.7601 -24.5044 -24.5044 -24.5041 -24.5041 -24.4674 -24.4674 -24.4670 -24.4670 1.7562 1.7562 1.8079 1.8079 1.9117 1.9117 1.9774 1.9774 6.8287 6.8287 6.8607 6.8607 7.6551 7.6551 7.8050 7.8050 8.2243 8.2243 8.2986 8.2986 8.6868 8.6868 8.7317 8.7317 8.8687 8.8687 8.9477 8.9477 9.1509 9.1509 9.2612 9.2612 11.0486 11.0486 11.0926 11.0926 11.2334 11.2334 11.2620 11.2620 11.3321 11.3321 11.3977 11.3977 11.5666 11.5666 11.6408 11.6408 12.3573 12.3573 12.3788 12.3788 12.5254 12.5254 12.7637 12.7637 12.8477 12.8477 13.1073 13.1073 13.3405 13.3405 13.6539 13.6539 13.7256 13.7256 13.8344 13.8344 13.8483 13.8483 13.9568 13.9568 14.8568 14.8568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 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 = 0.4286 0.1340-0.0000 ( 7426 PWs) bands (ev): -51.0291 -51.0291 -51.0290 -51.0290 -51.0029 -51.0029 -51.0028 -51.0028 -25.5373 -25.5373 -25.5368 -25.5368 -25.4987 -25.4987 -25.4983 -25.4983 -24.7931 -24.7931 -24.7927 -24.7927 -24.7606 -24.7606 -24.7602 -24.7602 -24.5043 -24.5043 -24.5042 -24.5042 -24.4674 -24.4674 -24.4670 -24.4670 1.7533 1.7533 1.8356 1.8356 1.8773 1.8773 1.9803 1.9803 6.9864 6.9864 7.1606 7.1606 7.3300 7.3300 7.4404 7.4404 8.3062 8.3062 8.4915 8.4915 8.6728 8.6728 8.7949 8.7949 8.8957 8.8957 9.0443 9.0443 9.1349 9.1349 9.1842 9.1842 10.9151 10.9151 11.0925 11.0925 11.1310 11.1310 11.2240 11.2240 11.4147 11.4147 11.4902 11.4902 11.5973 11.5973 11.6503 11.6503 12.0009 12.0009 12.1027 12.1027 12.2163 12.2163 12.3723 12.3723 13.3043 13.3043 13.3634 13.3634 13.6097 13.6097 13.7199 13.7199 13.7956 13.7957 13.8300 13.8300 13.9082 13.9082 14.0962 14.0962 14.8696 14.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1340 0.1491 ( 7412 PWs) bands (ev): -51.0291 -51.0291 -51.0290 -51.0290 -51.0029 -51.0029 -51.0028 -51.0028 -25.5371 -25.5371 -25.5369 -25.5369 -25.4986 -25.4986 -25.4983 -25.4983 -24.7931 -24.7931 -24.7927 -24.7927 -24.7606 -24.7606 -24.7602 -24.7602 -24.5043 -24.5043 -24.5041 -24.5041 -24.4673 -24.4673 -24.4670 -24.4670 1.7786 1.7786 1.8241 1.8241 1.8998 1.8998 1.9556 1.9556 6.9016 6.9016 6.9463 6.9463 7.4584 7.4584 7.5994 7.5994 8.3400 8.3400 8.5471 8.5471 8.6494 8.6494 8.7915 8.7915 8.8981 8.8981 8.9874 8.9874 9.0476 9.0476 9.1820 9.1820 10.9972 10.9972 11.0610 11.0610 11.0964 11.0964 11.1373 11.1373 11.3984 11.3984 11.4361 11.4361 11.6592 11.6592 11.7173 11.7173 12.1013 12.1013 12.1489 12.1489 12.3553 12.3553 12.4652 12.4652 13.2259 13.2259 13.4621 13.4621 13.5070 13.5070 13.6629 13.6629 13.7429 13.7429 13.8059 13.8059 13.9820 13.9820 14.0195 14.0195 14.9981 14.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2679-0.0000 ( 7378 PWs) bands (ev): -51.0291 -51.0291 -51.0290 -51.0290 -51.0029 -51.0029 -51.0028 -51.0028 -25.5371 -25.5371 -25.5369 -25.5369 -25.4985 -25.4985 -25.4984 -25.4984 -24.7929 -24.7929 -24.7929 -24.7929 -24.7605 -24.7605 -24.7603 -24.7603 -24.5043 -24.5043 -24.5041 -24.5041 -24.4674 -24.4674 -24.4669 -24.4669 1.8000 1.8000 1.8053 1.8053 1.9211 1.9211 1.9255 1.9255 7.0743 7.0743 7.0862 7.0862 7.3357 7.3357 7.3550 7.3550 8.6094 8.6094 8.6100 8.6100 8.7434 8.7434 8.7552 8.7552 8.9019 8.9019 8.9049 8.9049 9.0098 9.0098 9.0126 9.0126 11.0314 11.0314 11.0351 11.0351 11.1444 11.1444 11.1565 11.1565 11.3763 11.3763 11.3909 11.3909 11.5377 11.5377 11.5582 11.5582 12.0267 12.0267 12.0300 12.0300 12.2124 12.2124 12.2174 12.2174 13.3868 13.3868 13.3900 13.3900 13.6545 13.6545 13.6573 13.6573 13.9327 13.9327 13.9417 13.9417 14.0462 14.0462 14.0481 14.0481 15.3630 15.3651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2679 0.1491 ( 7426 PWs) bands (ev): -51.0291 -51.0291 -51.0290 -51.0290 -51.0029 -51.0029 -51.0028 -51.0028 -25.5371 -25.5371 -25.5370 -25.5370 -25.4985 -25.4985 -25.4984 -25.4984 -24.7929 -24.7929 -24.7929 -24.7929 -24.7605 -24.7605 -24.7604 -24.7604 -24.5042 -24.5042 -24.5042 -24.5042 -24.4673 -24.4673 -24.4670 -24.4670 1.8214 1.8214 1.8243 1.8243 1.9075 1.9075 1.9095 1.9095 7.0916 7.0916 7.0961 7.0961 7.2590 7.2590 7.2700 7.2700 8.6220 8.6220 8.6254 8.6254 8.7333 8.7333 8.7336 8.7336 8.9159 8.9159 8.9183 8.9183 9.0588 9.0588 9.0613 9.0613 10.9652 10.9652 10.9659 10.9659 11.0218 11.0218 11.0272 11.0272 11.5575 11.5575 11.5595 11.5595 11.5940 11.5940 11.6077 11.6077 12.0776 12.0776 12.0781 12.0781 12.2364 12.2364 12.2379 12.2379 13.4174 13.4174 13.4194 13.4194 13.6475 13.6475 13.6491 13.6491 13.9077 13.9077 13.9127 13.9127 14.1082 14.1082 14.1086 14.1086 15.1595 15.1599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1340-0.1491 ( 7461 PWs) bands (ev): -51.0766 -51.0766 -51.0766 -51.0766 -50.9589 -50.9589 -50.9589 -50.9589 -25.5715 -25.5715 -25.5714 -25.5714 -25.3976 -25.3976 -25.3971 -25.3971 -24.8110 -24.8110 -24.8107 -24.8107 -24.6641 -24.6641 -24.6639 -24.6639 -24.6286 -24.6286 -24.6281 -24.6281 -24.4308 -24.4308 -24.4307 -24.4307 0.7105 0.7105 1.0889 1.0889 1.5225 1.5225 1.5870 1.5870 7.0144 7.0144 7.0891 7.0891 7.1130 7.1130 7.6024 7.6024 8.2861 8.2861 8.5914 8.5914 8.9597 8.9597 9.1008 9.1008 9.1480 9.1480 9.2606 9.2606 9.8196 9.8196 10.2298 10.2298 10.6000 10.6000 10.9824 10.9824 11.2541 11.2541 11.4059 11.4059 11.4647 11.4647 11.5841 11.5841 11.6386 11.6386 11.8299 11.8299 12.2764 12.2764 12.3237 12.3237 12.7786 12.7786 13.0404 13.0404 13.2992 13.2992 13.6133 13.6133 13.6921 13.6921 13.9856 13.9856 14.0157 14.0157 14.0687 14.0687 14.1203 14.1203 14.3053 14.3053 14.3677 14.3677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1898 0.1898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1340-0.1491 ( 7452 PWs) bands (ev): -51.0705 -51.0705 -51.0704 -51.0704 -50.9644 -50.9644 -50.9644 -50.9644 -25.5693 -25.5693 -25.5692 -25.5692 -25.4127 -25.4127 -25.4122 -25.4122 -24.8139 -24.8139 -24.8136 -24.8136 -24.6860 -24.6860 -24.6856 -24.6856 -24.5999 -24.5999 -24.5990 -24.5990 -24.4336 -24.4336 -24.4332 -24.4332 0.8814 0.8814 1.2223 1.2223 1.5999 1.5999 1.6566 1.6566 7.2106 7.2106 7.2559 7.2559 7.3017 7.3017 7.7055 7.7055 8.3437 8.3437 8.5427 8.5427 8.8045 8.8045 8.8622 8.8622 8.9997 8.9997 9.1053 9.1053 9.4106 9.4106 9.4985 9.4985 10.9632 10.9632 11.0839 11.0839 11.2487 11.2487 11.3240 11.3240 11.4799 11.4799 11.5463 11.5463 11.6394 11.6394 11.9037 11.9037 12.1693 12.1693 12.3342 12.3342 12.8777 12.8777 13.0029 13.0029 13.2502 13.2502 13.3294 13.3294 13.4127 13.4127 13.8983 13.8983 13.9609 13.9609 14.1113 14.1113 14.2548 14.2548 14.3440 14.3440 14.4283 14.4283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7858 0.7858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1340-0.1491 ( 7443 PWs) bands (ev): -51.0533 -51.0533 -51.0533 -51.0533 -50.9799 -50.9799 -50.9799 -50.9799 -25.5599 -25.5599 -25.5597 -25.5597 -25.4517 -25.4517 -25.4514 -25.4514 -24.8115 -24.8115 -24.8112 -24.8112 -24.7220 -24.7220 -24.7216 -24.7216 -24.5515 -24.5515 -24.5510 -24.5510 -24.4442 -24.4442 -24.4437 -24.4437 1.3195 1.3195 1.5437 1.5437 1.7739 1.7739 1.8214 1.8214 7.3183 7.3183 7.4385 7.4385 7.5331 7.5331 7.8473 7.8473 8.1519 8.1519 8.4077 8.4077 8.6088 8.6088 8.6471 8.6471 8.8151 8.8151 8.9005 8.9005 9.0523 9.0523 9.0712 9.0712 10.9966 10.9966 11.0704 11.0704 11.2061 11.2061 11.2238 11.2238 11.4921 11.4921 11.5347 11.5347 11.6239 11.6239 11.8183 11.8183 12.0567 12.0567 12.1491 12.1491 12.7248 12.7248 12.8443 12.8443 13.1979 13.1979 13.2470 13.2470 13.6266 13.6266 13.7059 13.7059 13.8460 13.8460 13.9798 13.9798 14.2182 14.2182 14.2866 14.2866 14.7393 14.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1340-0.1491 ( 7412 PWs) bands (ev): -51.0291 -51.0291 -51.0290 -51.0290 -51.0029 -51.0029 -51.0028 -51.0028 -25.5371 -25.5371 -25.5369 -25.5369 -25.4986 -25.4986 -25.4983 -25.4983 -24.7931 -24.7931 -24.7927 -24.7927 -24.7606 -24.7606 -24.7602 -24.7602 -24.5043 -24.5043 -24.5041 -24.5041 -24.4673 -24.4673 -24.4670 -24.4670 1.7786 1.7786 1.8241 1.8241 1.8998 1.8998 1.9556 1.9556 6.9016 6.9016 6.9463 6.9463 7.4584 7.4584 7.5994 7.5994 8.3400 8.3400 8.5471 8.5471 8.6494 8.6494 8.7915 8.7915 8.8981 8.8981 8.9874 8.9874 9.0476 9.0476 9.1820 9.1820 10.9972 10.9972 11.0610 11.0610 11.0964 11.0964 11.1373 11.1373 11.3984 11.3984 11.4361 11.4361 11.6592 11.6592 11.7173 11.7173 12.1013 12.1013 12.1489 12.1489 12.3553 12.3553 12.4652 12.4652 13.2259 13.2259 13.4621 13.4621 13.5070 13.5070 13.6629 13.6629 13.7429 13.7429 13.8059 13.8059 13.9820 13.9820 14.0195 14.0195 14.9982 14.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0206 ev ! total energy = -678.35685264 Ry Harris-Foulkes estimate = -678.35685265 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -352.04572367 Ry hartree contribution = 219.89054338 Ry xc contribution = -126.08839681 Ry ewald contribution = -420.11294835 Ry smearing contrib. (-TS) = -0.00032719 Ry convergence has been achieved in 19 iterations Writing output data file ZrVP.save init_run : 5.50s CPU 5.79s WALL ( 1 calls) electrons : 244.56s CPU 254.11s WALL ( 1 calls) Called by init_run: wfcinit : 4.59s CPU 4.67s WALL ( 1 calls) potinit : 0.15s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 207.52s CPU 209.99s WALL ( 19 calls) sum_band : 31.24s CPU 34.83s WALL ( 19 calls) v_of_rho : 0.38s CPU 0.38s WALL ( 20 calls) v_h : 0.03s CPU 0.03s WALL ( 20 calls) v_xc : 0.34s CPU 0.35s WALL ( 20 calls) newd : 5.22s CPU 8.83s WALL ( 20 calls) mix_rho : 0.24s CPU 0.23s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.74s CPU 0.77s WALL ( 1092 calls) cegterg : 194.18s CPU 196.52s WALL ( 532 calls) Called by sum_band: sum_band:bec : 5.04s CPU 5.06s WALL ( 532 calls) addusdens : 4.16s CPU 7.57s WALL ( 19 calls) Called by *egterg: h_psi : 98.95s CPU 100.23s WALL ( 2853 calls) s_psi : 16.00s CPU 15.97s WALL ( 2853 calls) g_psi : 0.27s CPU 0.26s WALL ( 2293 calls) cdiaghg : 58.41s CPU 59.06s WALL ( 2825 calls) cegterg:over : 8.64s CPU 8.65s WALL ( 2293 calls) cegterg:upda : 7.79s CPU 7.86s WALL ( 2293 calls) cegterg:last : 3.30s CPU 3.37s WALL ( 592 calls) cdiaghg:chol : 3.52s CPU 3.62s WALL ( 2825 calls) cdiaghg:inve : 2.69s CPU 2.75s WALL ( 2825 calls) cdiaghg:para : 4.68s CPU 4.93s WALL ( 5650 calls) Called by h_psi: h_psi:vloc : 71.34s CPU 72.58s WALL ( 2853 calls) h_psi:vnl : 27.28s CPU 27.26s WALL ( 2853 calls) add_vuspsi : 14.31s CPU 14.50s WALL ( 2853 calls) General routines calbec : 17.57s CPU 17.27s WALL ( 3385 calls) fft : 0.77s CPU 0.82s WALL ( 604 calls) ffts : 0.04s CPU 0.04s WALL ( 156 calls) fftw : 72.05s CPU 72.61s WALL ( 745768 calls) interpolate : 0.25s CPU 0.24s WALL ( 156 calls) Parallel routines fft_scatter : 30.10s CPU 30.41s WALL ( 746528 calls) PWSCF : 4m15.41s CPU 4m32.19s WALL This run was terminated on: 21:12:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=