Program PWSCF v.5.1.1 starts on 3Jun2015 at 23:50:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 36 10 3498 1664 251 Max 60 37 11 3508 1689 258 Sum 2865 1749 497 168135 80363 12155 bravais-lattice index = 14 lattice parameter (alat) = 9.6093 a.u. unit-cell volume = 1313.3271 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.609257 celldm(2)= 1.011603 celldm(3)= 1.480039 celldm(4)= 0.150571 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 1.011603 0.000000 ) a(3) = ( 0.000000 0.222851 1.463166 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.988530 -0.150560 ) b(3) = ( 0.000000 0.000000 0.683450 ) PseudoPot. # 1 for Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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, 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 Mg 10.00 24.30500 Mg( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.1114253 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7315829 ) 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.1114253 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7315829 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2278165), wk = 0.0416667 k( 3) = ( 0.0000000 0.2471326 -0.0376400), wk = 0.0416667 k( 4) = ( 0.0000000 0.2471326 0.1901765), wk = 0.0416667 k( 5) = ( 0.0000000 0.2471326 -0.2654566), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4942652 0.0752801), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4942652 0.3030966), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2278165), wk = 0.0833333 k( 10) = ( 0.2500000 0.2471326 -0.0376400), wk = 0.0833333 k( 11) = ( 0.2500000 0.2471326 0.1901765), wk = 0.0833333 k( 12) = ( 0.2500000 0.2471326 -0.2654566), wk = 0.0833333 k( 13) = ( 0.2500000 -0.4942652 0.0752801), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4942652 0.3030966), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2278165), wk = 0.0416667 k( 17) = ( -0.5000000 0.2471326 -0.0376400), wk = 0.0416667 k( 18) = ( -0.5000000 0.2471326 0.1901765), wk = 0.0416667 k( 19) = ( -0.5000000 0.2471326 -0.2654566), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4942652 0.0752801), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4942652 0.3030966), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 168135 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 80363 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 442, 72) NL pseudopotentials 0.47 Mb ( 221, 140) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3499) G-vector shells 0.03 Mb ( 3365) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.94 Mb ( 442, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.31 Mb ( 140, 2, 72) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 59.99688, renormalised to 60.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 39.7 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 2.9 total cpu time spent up to now is 67.8 secs total energy = -366.02680253 Ry Harris-Foulkes estimate = -366.08019526 Ry estimated scf accuracy < 0.24685726 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 1.1 total cpu time spent up to now is 77.4 secs total energy = -366.01676986 Ry Harris-Foulkes estimate = -366.03676621 Ry estimated scf accuracy < 0.08340440 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 5.2 total cpu time spent up to now is 92.8 secs total energy = -366.02505220 Ry Harris-Foulkes estimate = -366.02984428 Ry estimated scf accuracy < 0.01232182 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 4.7 total cpu time spent up to now is 110.1 secs total energy = -366.02474558 Ry Harris-Foulkes estimate = -366.03372864 Ry estimated scf accuracy < 0.01643353 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 2.0 total cpu time spent up to now is 121.9 secs total energy = -366.02815326 Ry Harris-Foulkes estimate = -366.02817376 Ry estimated scf accuracy < 0.00012926 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 5.1 total cpu time spent up to now is 140.9 secs total energy = -366.02823955 Ry Harris-Foulkes estimate = -366.02825754 Ry estimated scf accuracy < 0.00006710 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 151.2 secs total energy = -366.02823772 Ry Harris-Foulkes estimate = -366.02824452 Ry estimated scf accuracy < 0.00001259 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 3.0 total cpu time spent up to now is 164.6 secs total energy = -366.02824281 Ry Harris-Foulkes estimate = -366.02824371 Ry estimated scf accuracy < 0.00000330 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-09, avg # of iterations = 2.0 total cpu time spent up to now is 175.3 secs total energy = -366.02824295 Ry Harris-Foulkes estimate = -366.02824312 Ry estimated scf accuracy < 0.00000060 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.2 total cpu time spent up to now is 186.8 secs total energy = -366.02824303 Ry Harris-Foulkes estimate = -366.02824303 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.72E-11, avg # of iterations = 3.3 total cpu time spent up to now is 200.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10071 PWs) bands (ev): -68.7135 -68.7135 -68.7135 -68.7135 -35.6568 -35.6568 -35.6566 -35.6566 -35.3798 -35.3798 -35.3797 -35.3797 -35.3538 -35.3538 -35.3536 -35.3536 -7.9323 -7.9323 -6.3032 -6.3032 -5.8652 -5.8652 -4.0536 -4.0536 -3.4657 -3.4657 -2.9088 -2.9088 -1.2382 -1.2382 0.4030 0.4030 0.8850 0.8850 1.5640 1.5640 1.7146 1.7146 2.2457 2.2457 2.3380 2.3380 2.6364 2.6364 3.0433 3.0433 4.0431 4.0431 4.2884 4.2884 4.5473 4.5473 4.8016 4.8016 5.2860 5.2860 6.0536 6.0536 6.6630 6.6630 7.3375 7.3375 7.8370 7.8370 8.4497 8.4497 8.5427 8.5427 9.1516 9.1516 9.2940 9.2940 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 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 0.2278 ( 10055 PWs) bands (ev): -68.7135 -68.7135 -68.7135 -68.7135 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3798 -35.3798 -35.3537 -35.3537 -35.3537 -35.3537 -7.7173 -7.7173 -7.0944 -7.0944 -4.8362 -4.8362 -3.9295 -3.9295 -3.6369 -3.6369 -3.5986 -3.5986 -0.7707 -0.7707 -0.0134 -0.0134 1.1438 1.1438 1.6330 1.6330 1.7533 1.7533 2.1186 2.1186 2.5204 2.5204 2.5220 2.5220 3.2136 3.2136 3.6999 3.6999 4.6148 4.6148 4.6305 4.6305 4.8666 4.8666 5.3822 5.3822 5.6475 5.6475 6.0910 6.0910 7.5568 7.5568 8.0163 8.0163 8.1273 8.1273 8.3713 8.3713 8.6951 8.6951 8.8229 8.8229 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 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 0.2471-0.0376 ( 10028 PWs) bands (ev): -68.7135 -68.7135 -68.7134 -68.7134 -35.6567 -35.6567 -35.6566 -35.6566 -35.3798 -35.3798 -35.3797 -35.3797 -35.3537 -35.3537 -35.3536 -35.3536 -7.8294 -7.8294 -6.2271 -6.2271 -5.8091 -5.8091 -4.3834 -4.3834 -3.6844 -3.6844 -2.9365 -2.9365 -1.0111 -1.0111 0.2366 0.2366 0.9264 0.9264 1.4629 1.4629 1.7675 1.7675 2.2400 2.2400 2.2953 2.2953 2.7098 2.7098 3.2643 3.2643 3.7789 3.7789 4.1527 4.1527 4.8215 4.8215 4.8666 4.8666 5.1780 5.1780 5.5561 5.5561 6.1870 6.1870 7.9647 7.9647 8.4610 8.4610 8.9396 8.9396 9.0077 9.0077 9.5040 9.5040 9.5739 9.5739 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 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 0.2471 0.1902 ( 10052 PWs) bands (ev): -68.7135 -68.7135 -68.7135 -68.7135 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3797 -35.3797 -35.3537 -35.3537 -35.3537 -35.3537 -7.6359 -7.6359 -6.9775 -6.9775 -4.8134 -4.8134 -4.2281 -4.2281 -3.9350 -3.9350 -3.5695 -3.5695 -0.2211 -0.2211 -0.1845 -0.1845 1.0266 1.0266 1.1255 1.1255 1.7583 1.7583 2.0028 2.0028 2.5532 2.5532 2.8609 2.8609 3.6100 3.6100 3.6594 3.6594 4.4076 4.4076 4.4908 4.4908 4.9447 4.9447 5.0919 5.0919 5.7487 5.7487 5.9734 5.9734 7.4208 7.4208 8.1755 8.1755 8.5751 8.5751 8.8939 8.8939 9.5023 9.5023 9.6323 9.6324 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 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 0.2471-0.2655 ( 10050 PWs) bands (ev): -68.7135 -68.7135 -68.7134 -68.7134 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3797 -35.3797 -35.3537 -35.3537 -35.3537 -35.3537 -7.6011 -7.6011 -7.0365 -7.0365 -4.7936 -4.7936 -4.2764 -4.2764 -3.8236 -3.8236 -3.5587 -3.5587 -0.8906 -0.8906 0.4850 0.4850 0.8541 0.8541 1.5281 1.5281 1.8679 1.8679 1.9743 1.9743 2.4397 2.4397 2.6858 2.6858 3.4010 3.4010 3.8639 3.8639 4.2216 4.2216 4.4566 4.4566 4.5485 4.5485 5.5063 5.5063 5.5554 5.5554 5.9570 5.9570 7.9797 7.9797 8.4844 8.4844 8.5247 8.5247 8.7810 8.7810 9.0121 9.0121 9.3946 9.3946 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 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 = 0.0000-0.4943 0.0753 ( 10054 PWs) bands (ev): -68.7135 -68.7135 -68.7134 -68.7134 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3798 -35.3798 -35.3538 -35.3538 -35.3537 -35.3537 -7.7122 -7.7122 -6.1383 -6.1383 -5.7542 -5.7542 -4.7130 -4.7130 -3.9002 -3.9002 -2.9133 -2.9133 -0.8370 -0.8370 -0.0329 -0.0329 1.3207 1.3207 1.3326 1.3326 1.6402 1.6402 2.0437 2.0437 2.4160 2.4160 2.6249 2.6249 3.4055 3.4055 3.4378 3.4378 4.4221 4.4221 4.8867 4.8867 4.9214 4.9214 5.1561 5.1561 5.5271 5.5271 5.9227 5.9227 8.2325 8.2325 8.7540 8.7540 9.3769 9.3769 9.5300 9.5300 9.8505 9.8505 9.8823 9.8823 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 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 = 0.0000-0.4943 0.3031 ( 10058 PWs) bands (ev): -68.7135 -68.7135 -68.7134 -68.7134 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3798 -35.3798 -35.3537 -35.3537 -35.3537 -35.3537 -7.5067 -7.5067 -6.9099 -6.9099 -4.7757 -4.7757 -4.5633 -4.5633 -4.1118 -4.1118 -3.5255 -3.5255 -0.4453 -0.4453 0.1487 0.1487 0.8289 0.8289 1.4728 1.4728 1.5934 1.5934 1.8482 1.8482 2.5471 2.5471 2.7508 2.7508 3.7121 3.7121 3.9699 3.9699 4.1625 4.1625 4.6265 4.6265 4.6867 4.6867 5.0588 5.0588 5.4056 5.4056 5.7676 5.7676 8.3670 8.3670 8.5881 8.5881 9.1541 9.1541 9.2249 9.2249 9.9694 9.9694 10.0863 10.0863 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 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 = 0.2500-0.0000-0.0000 ( 10045 PWs) bands (ev): -68.7135 -68.7135 -68.7135 -68.7135 -35.6567 -35.6567 -35.6566 -35.6566 -35.3798 -35.3798 -35.3797 -35.3797 -35.3538 -35.3538 -35.3537 -35.3537 -7.7021 -7.7021 -6.2852 -6.2852 -6.0726 -6.0726 -4.4285 -4.4285 -3.6735 -3.6735 -1.9587 -1.9587 -1.7836 -1.7836 0.0092 0.0092 1.0564 1.0564 1.1827 1.1827 2.0923 2.0923 2.5364 2.5364 2.6753 2.6753 2.8010 2.8010 3.0949 3.0949 3.5950 3.5950 4.1781 4.1781 4.2392 4.2392 5.0444 5.0444 5.2227 5.2227 5.2426 5.2426 6.3254 6.3254 7.4891 7.4891 8.6090 8.6090 8.7572 8.7572 8.9791 8.9791 9.4924 9.4924 9.5600 9.5600 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 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 = 0.2500-0.0000 0.2278 ( 10044 PWs) bands (ev): -68.7135 -68.7135 -68.7135 -68.7135 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3797 -35.3797 -35.3537 -35.3537 -35.3537 -35.3537 -7.5075 -7.5075 -6.9610 -6.9610 -5.3926 -5.3926 -4.7447 -4.7447 -3.3179 -3.3179 -2.5394 -2.5394 -1.2155 -1.2155 -0.4208 -0.4208 1.3161 1.3161 1.5851 1.5851 1.9170 1.9170 2.2678 2.2678 2.5003 2.5003 2.9660 2.9660 3.1956 3.1956 3.6420 3.6420 3.7761 3.7761 4.2708 4.2708 4.9283 4.9283 5.0821 5.0821 5.5886 5.5886 6.0359 6.0359 7.9725 7.9725 8.3335 8.3335 8.8932 8.8932 9.0689 9.0689 9.4873 9.4873 9.6077 9.6077 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 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 = 0.2500 0.2471-0.0376 ( 10048 PWs) bands (ev): -68.7135 -68.7135 -68.7134 -68.7134 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3798 -35.3798 -35.3538 -35.3538 -35.3537 -35.3537 -7.6067 -7.6067 -6.2410 -6.2410 -6.0015 -6.0015 -4.4783 -4.4783 -3.9217 -3.9217 -2.1886 -2.1886 -1.7628 -1.7628 -0.0367 -0.0367 0.6358 0.6358 1.2726 1.2726 1.6804 1.6804 2.4374 2.4374 2.7840 2.7840 3.1825 3.1825 3.4902 3.4902 3.8448 3.8448 4.0281 4.0281 4.6453 4.6453 4.9426 4.9426 5.2137 5.2137 5.4322 5.4322 6.4235 6.4235 8.2192 8.2192 8.6339 8.6339 8.7149 8.7149 8.9368 8.9368 9.5596 9.5596 9.8032 9.8032 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 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 = 0.2500 0.2471 0.1902 ( 10048 PWs) bands (ev): -68.7135 -68.7135 -68.7134 -68.7134 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3797 -35.3797 -35.3537 -35.3537 -35.3537 -35.3537 -7.4310 -7.4310 -6.8600 -6.8600 -5.3803 -5.3803 -4.7810 -4.7810 -3.5059 -3.5059 -2.8224 -2.8224 -1.0675 -1.0675 -0.7013 -0.7013 1.0275 1.0275 1.6069 1.6069 1.7051 1.7051 2.1357 2.1357 2.7466 2.7466 2.8952 2.8952 3.2717 3.2717 3.9504 3.9504 4.4367 4.4367 4.5340 4.5340 5.0448 5.0448 5.4051 5.4051 5.6085 5.6085 5.7764 5.7764 7.8465 7.8465 8.5212 8.5212 8.8225 8.8225 9.2267 9.2267 9.3644 9.3644 9.9623 9.9624 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 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 = 0.2500 0.2471-0.2655 ( 10042 PWs) bands (ev): -68.7135 -68.7135 -68.7134 -68.7134 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3797 -35.3797 -35.3537 -35.3537 -35.3537 -35.3537 -7.4021 -7.4021 -6.9068 -6.9068 -5.3660 -5.3660 -4.7607 -4.7607 -3.6022 -3.6022 -2.6445 -2.6445 -1.4786 -1.4786 -0.2027 -0.2027 0.8546 0.8546 1.4406 1.4406 1.9365 1.9365 2.2885 2.2885 2.6863 2.6863 2.9360 2.9360 3.2796 3.2796 3.6348 3.6348 4.1305 4.1305 4.4073 4.4073 4.8864 4.8864 5.4780 5.4780 5.6427 5.6427 6.3391 6.3391 8.1553 8.1553 8.6798 8.6798 8.8461 8.8461 9.1011 9.1011 9.5961 9.5961 9.7101 9.7101 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 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 = 0.2500-0.4943 0.0753 ( 10062 PWs) bands (ev): -68.7135 -68.7135 -68.7134 -68.7134 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3798 -35.3798 -35.3538 -35.3538 -35.3537 -35.3537 -7.4989 -7.4989 -6.1936 -6.1936 -5.9285 -5.9285 -4.5662 -4.5662 -4.1467 -4.1467 -2.3044 -2.3044 -1.8252 -1.8252 -0.0594 -0.0594 0.5188 0.5188 0.9784 0.9784 1.3351 1.3351 2.5001 2.5001 3.1837 3.1837 3.2557 3.2557 3.4836 3.4836 3.6911 3.6911 4.5662 4.5662 4.8716 4.8716 5.1122 5.1122 5.2557 5.2557 5.8028 5.8028 6.2608 6.2608 8.4544 8.4544 8.6247 8.6247 9.4159 9.4159 9.6445 9.6446 9.6621 9.6621 9.9883 9.9884 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 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 = 0.2500-0.4943 0.3031 ( 10065 PWs) bands (ev): -68.7135 -68.7135 -68.7135 -68.7135 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3798 -35.3798 -35.3538 -35.3538 -35.3537 -35.3537 -7.3146 -7.3146 -6.7985 -6.7985 -5.3644 -5.3644 -4.8225 -4.8225 -3.7657 -3.7657 -2.9004 -2.9004 -1.3544 -1.3544 -0.5521 -0.5521 0.8489 0.8489 1.3802 1.3802 1.6689 1.6689 1.9900 1.9900 2.7715 2.7715 2.9978 2.9978 3.8258 3.8258 4.0148 4.0148 4.3631 4.3631 4.7067 4.7067 5.0585 5.0585 5.4895 5.4895 5.7025 5.7025 5.8868 5.8868 8.8507 8.8507 8.9319 8.9319 9.3272 9.3272 9.4275 9.4275 9.8003 9.8003 10.0025 10.0025 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 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 =-0.5000 0.0000 0.0000 ( 10028 PWs) bands (ev): -68.7134 -68.7134 -68.7134 -68.7134 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3798 -35.3798 -35.3537 -35.3537 -35.3537 -35.3537 -7.0738 -7.0738 -7.0738 -7.0738 -5.4152 -5.4152 -5.4152 -5.4152 -2.8093 -2.8093 -2.8093 -2.8093 -0.9023 -0.9023 -0.9023 -0.9023 1.2971 1.2971 1.2971 1.2971 2.1060 2.1060 2.1060 2.1060 3.1788 3.1788 3.1788 3.1788 3.2619 3.2619 3.2619 3.2619 4.2313 4.2313 4.2313 4.2313 4.6366 4.6366 4.6366 4.6366 5.6224 5.6224 5.6224 5.6224 8.4033 8.4033 8.4033 8.4033 9.2279 9.2279 9.2279 9.2279 10.0043 10.0043 10.0043 10.0043 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 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 =-0.5000 0.0000 0.2278 ( 10038 PWs) bands (ev): -68.7134 -68.7134 -68.7134 -68.7134 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3797 -35.3797 -35.3538 -35.3538 -35.3536 -35.3536 -7.0284 -7.0284 -7.0277 -7.0277 -5.5707 -5.5707 -5.5690 -5.5690 -2.4127 -2.4127 -2.4093 -2.4093 -1.2540 -1.2540 -1.2534 -1.2534 1.5614 1.5614 1.5655 1.5655 2.3311 2.3311 2.3345 2.3345 2.5097 2.5097 2.5206 2.5206 3.0504 3.0504 3.0512 3.0512 4.4454 4.4454 4.4500 4.4500 4.9231 4.9231 4.9251 4.9251 5.4162 5.4162 5.4213 5.4213 8.8151 8.8151 8.8187 8.8187 9.3009 9.3009 9.3042 9.3042 9.7817 9.7817 9.7827 9.7827 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 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 =-0.5000 0.2471-0.0376 ( 10062 PWs) bands (ev): -68.7135 -68.7135 -68.7135 -68.7135 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3798 -35.3798 -35.3537 -35.3537 -35.3537 -35.3537 -7.0011 -7.0011 -7.0011 -7.0011 -5.3812 -5.3812 -5.3811 -5.3811 -2.9621 -2.9621 -2.9619 -2.9619 -1.1200 -1.1200 -1.1196 -1.1196 0.7549 0.7549 0.7551 0.7551 2.2224 2.2224 2.2264 2.2264 3.3417 3.3417 3.3468 3.3468 3.8661 3.8661 3.8742 3.8742 4.3054 4.3054 4.3136 4.3136 4.7531 4.7531 4.7574 4.7574 6.0235 6.0235 6.0287 6.0287 8.8586 8.8586 8.8598 8.8598 9.2077 9.2077 9.2137 9.2137 10.0071 10.0071 10.0108 10.0108 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 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 =-0.5000 0.2471 0.1902 ( 10054 PWs) bands (ev): -68.7135 -68.7135 -68.7135 -68.7135 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3797 -35.3797 -35.3538 -35.3538 -35.3537 -35.3537 -6.9597 -6.9597 -6.9590 -6.9590 -5.5279 -5.5279 -5.5262 -5.5262 -2.5252 -2.5252 -2.5220 -2.5220 -1.6126 -1.6126 -1.6121 -1.6121 1.1430 1.1430 1.1464 1.1464 2.2441 2.2441 2.2462 2.2462 2.7385 2.7385 2.7466 2.7466 3.8811 3.8811 3.8880 3.8880 4.5228 4.5228 4.5266 4.5266 5.1635 5.1635 5.1667 5.1667 5.6030 5.6030 5.6143 5.6143 8.7437 8.7437 8.7459 8.7459 9.4602 9.4602 9.4653 9.4653 9.8167 9.8167 9.8197 9.8197 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 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 =-0.5000 0.2471-0.2655 ( 10052 PWs) bands (ev): -68.7135 -68.7135 -68.7135 -68.7135 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3797 -35.3797 -35.3538 -35.3538 -35.3537 -35.3537 -6.9569 -6.9569 -6.9561 -6.9561 -5.5299 -5.5299 -5.5280 -5.5280 -2.6570 -2.6570 -2.6540 -2.6540 -1.3718 -1.3718 -1.3709 -1.3709 1.0376 1.0376 1.0413 1.0413 2.1520 2.1520 2.1538 2.1538 2.9701 2.9701 2.9733 2.9733 3.4561 3.4561 3.4662 3.4662 4.5201 4.5201 4.5208 4.5208 5.1941 5.1941 5.2081 5.2081 5.8809 5.8809 5.8831 5.8831 9.0638 9.0638 9.0652 9.0652 9.4072 9.4072 9.4123 9.4123 10.0356 10.0356 10.0411 10.0411 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 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 =-0.5000-0.4943 0.0753 ( 10036 PWs) bands (ev): -68.7134 -68.7134 -68.7134 -68.7134 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3798 -35.3798 -35.3537 -35.3537 -35.3537 -35.3537 -6.9220 -6.9220 -6.9220 -6.9220 -5.3488 -5.3488 -5.3488 -5.3488 -3.1354 -3.1354 -3.1354 -3.1354 -1.2628 -1.2628 -1.2628 -1.2628 0.4674 0.4674 0.4674 0.4674 1.9948 1.9948 1.9948 1.9948 3.4925 3.4925 3.4925 3.4925 3.8388 3.8388 3.8388 3.8388 5.0825 5.0825 5.0825 5.0825 5.3551 5.3551 5.3551 5.3551 6.2995 6.2995 6.2995 6.2995 8.5731 8.5731 8.5731 8.5731 9.4089 9.4089 9.4089 9.4089 9.9005 9.9005 9.9005 9.9005 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 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 =-0.5000-0.4943 0.3031 ( 10062 PWs) bands (ev): -68.7135 -68.7135 -68.7135 -68.7135 -35.6567 -35.6567 -35.6567 -35.6567 -35.3798 -35.3798 -35.3798 -35.3798 -35.3538 -35.3538 -35.3537 -35.3537 -6.8818 -6.8818 -6.8810 -6.8810 -5.4905 -5.4905 -5.4886 -5.4886 -2.7696 -2.7696 -2.7668 -2.7668 -1.7173 -1.7173 -1.7163 -1.7163 0.8726 0.8726 0.8767 0.8767 2.2196 2.2196 2.2264 2.2264 2.7419 2.7419 2.7508 2.7508 3.8002 3.8002 3.8078 3.8078 5.2326 5.2326 5.2349 5.2349 5.5819 5.5819 5.5834 5.5834 6.0600 6.0600 6.0783 6.0783 8.6943 8.6943 8.6980 8.6980 9.4461 9.4461 9.4512 9.4512 9.9645 9.9645 9.9754 9.9754 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 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 7.0333 ev ! total energy = -366.02824306 Ry Harris-Foulkes estimate = -366.02824304 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -211.18179140 Ry hartree contribution = 121.81001277 Ry xc contribution = -70.28884502 Ry ewald contribution = -206.36761941 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file MgP4.save init_run : 6.50s CPU 17.68s WALL ( 1 calls) electrons : 156.86s CPU 161.12s WALL ( 1 calls) Called by init_run: wfcinit : 3.88s CPU 5.93s WALL ( 1 calls) potinit : 0.62s CPU 1.77s WALL ( 1 calls) Called by electrons: c_bands : 136.26s CPU 138.88s WALL ( 12 calls) sum_band : 17.88s CPU 18.33s WALL ( 12 calls) v_of_rho : 0.46s CPU 1.20s WALL ( 12 calls) v_h : 0.02s CPU 0.06s WALL ( 12 calls) v_xc : 0.44s CPU 0.79s WALL ( 12 calls) newd : 1.81s CPU 1.99s WALL ( 12 calls) mix_rho : 0.65s CPU 1.24s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.33s WALL ( 525 calls) cegterg : 133.03s CPU 135.55s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.70s WALL ( 252 calls) addusdens : 0.88s CPU 0.88s WALL ( 12 calls) Called by *egterg: h_psi : 75.65s CPU 77.33s WALL ( 1052 calls) s_psi : 4.99s CPU 5.03s WALL ( 1052 calls) g_psi : 0.19s CPU 0.21s WALL ( 779 calls) cdiaghg : 30.28s CPU 30.09s WALL ( 1010 calls) cegterg:over : 11.05s CPU 10.90s WALL ( 779 calls) cegterg:upda : 3.63s CPU 3.89s WALL ( 779 calls) cegterg:last : 1.77s CPU 1.84s WALL ( 252 calls) Called by h_psi: h_psi:vloc : 63.18s CPU 63.71s WALL ( 1052 calls) h_psi:vnl : 12.31s CPU 13.35s WALL ( 1052 calls) add_vuspsi : 4.20s CPU 4.59s WALL ( 1052 calls) General routines calbec : 10.95s CPU 11.53s WALL ( 1304 calls) fft : 0.87s CPU 1.96s WALL ( 366 calls) ffts : 0.06s CPU 0.11s WALL ( 96 calls) fftw : 70.97s CPU 71.56s WALL ( 233144 calls) interpolate : 0.15s CPU 0.22s WALL ( 96 calls) Parallel routines fft_scatter : 47.47s CPU 46.95s WALL ( 233606 calls) PWSCF : 2m52.22s CPU 3m32.13s WALL This run was terminated on: 23:53:43 3Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=