Program PWSCF v.5.1.1 starts on 16Jul2015 at 15:24:38 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 41 25 7 2383 1133 169 Max 42 26 8 2390 1156 174 Sum 1993 1213 345 114587 54783 8195 bravais-lattice index = 14 lattice parameter (alat) = 8.0469 a.u. unit-cell volume = 895.3194 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 8.046854 celldm(2)= 1.000000 celldm(3)= 1.718327 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.005314 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.005314 0.999986 0.000000 ) a(3) = ( 0.000000 0.000000 1.718327 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.005314 -0.000000 ) b(2) = ( 0.000000 1.000014 -0.000000 ) b(3) = ( 0.000000 0.000000 0.581961 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Mg 10.00 24.30500 Mg( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8591634 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1939872), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000028 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000028 0.1939872), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000056 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000056 0.1939872), wk = 0.0533333 k( 7) = ( 0.2000000 0.0010628 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0010628 0.1939872), wk = 0.0533333 k( 9) = ( 0.2000000 0.2010656 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2010656 0.1939872), wk = 0.0533333 k( 11) = ( 0.2000000 0.4010684 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4010684 0.1939872), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3989429 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3989429 0.1939872), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1989400 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1989400 0.1939872), wk = 0.0533333 k( 17) = ( 0.4000000 0.0021256 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0021256 0.1939872), wk = 0.0533333 k( 19) = ( 0.4000000 0.2021284 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2021284 0.1939872), wk = 0.0533333 k( 21) = ( 0.4000000 0.4021312 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4021312 0.1939872), wk = 0.0533333 k( 23) = ( 0.4000000 -0.3978801 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.3978801 0.1939872), wk = 0.0533333 k( 25) = ( 0.4000000 -0.1978773 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1978773 0.1939872), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 114587 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 54783 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 302, 58) NL pseudopotentials 0.38 Mb ( 151, 164) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2387) G-vector shells 0.01 Mb ( 1214) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 302, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 47.99813, renormalised to 48.00000 Starting wfc are 52 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 53.0 secs per-process dynamical memory: 40.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 71.6 secs total energy = -391.65239455 Ry Harris-Foulkes estimate = -391.84294672 Ry estimated scf accuracy < 0.50620222 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 2.2 total cpu time spent up to now is 80.5 secs total energy = -391.66985020 Ry Harris-Foulkes estimate = -391.70061513 Ry estimated scf accuracy < 0.07817484 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 4.6 total cpu time spent up to now is 92.4 secs total energy = -391.68286810 Ry Harris-Foulkes estimate = -391.68763308 Ry estimated scf accuracy < 0.01122184 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 2.5 total cpu time spent up to now is 103.0 secs total energy = -391.68347966 Ry Harris-Foulkes estimate = -391.68980252 Ry estimated scf accuracy < 0.01482590 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 112.3 secs total energy = -391.68641009 Ry Harris-Foulkes estimate = -391.68691593 Ry estimated scf accuracy < 0.00130846 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-06, avg # of iterations = 2.6 total cpu time spent up to now is 121.9 secs total energy = -391.68669697 Ry Harris-Foulkes estimate = -391.68668022 Ry estimated scf accuracy < 0.00003506 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.30E-08, avg # of iterations = 2.8 total cpu time spent up to now is 132.0 secs total energy = -391.68669756 Ry Harris-Foulkes estimate = -391.68670397 Ry estimated scf accuracy < 0.00003377 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.03E-08, avg # of iterations = 2.0 total cpu time spent up to now is 140.1 secs total energy = -391.68670128 Ry Harris-Foulkes estimate = -391.68670093 Ry estimated scf accuracy < 0.00000203 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 2.9 total cpu time spent up to now is 150.6 secs total energy = -391.68670185 Ry Harris-Foulkes estimate = -391.68670192 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 159.9 secs total energy = -391.68670196 Ry Harris-Foulkes estimate = -391.68670194 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 2.6 total cpu time spent up to now is 169.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6817 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1915 -38.1915 -38.1909 -38.1909 -37.9176 -37.9176 -37.9172 -37.9172 -37.8832 -37.8832 -37.8819 -37.8819 -12.5744 -12.5744 -11.1731 -11.1731 -10.4763 -10.4763 -8.2716 -8.2716 -1.5980 -1.5980 -1.1562 -1.1562 -0.5279 -0.5279 0.3998 0.3998 0.4424 0.4424 1.2643 1.2643 1.9853 1.9853 2.1998 2.1998 2.9088 2.9088 3.2717 3.2717 4.9476 4.9476 5.2156 5.2156 5.4657 5.4657 6.9756 6.9756 8.3675 8.3675 9.9678 9.9678 11.6428 11.6428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1940 ( 6842 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1914 -38.1913 -38.1911 -38.1910 -37.9175 -37.9175 -37.9173 -37.9173 -37.8829 -37.8828 -37.8823 -37.8822 -12.3742 -12.3741 -11.8034 -11.8033 -9.6657 -9.6655 -8.6958 -8.6956 -1.4753 -1.4599 -1.2508 -1.2373 -0.3971 -0.3939 -0.0510 -0.0354 0.8381 0.8762 1.2428 1.2794 1.9080 1.9390 1.9786 2.0049 3.2236 3.2598 3.3456 3.3621 4.6138 4.6307 4.6589 4.6819 6.3389 6.3467 6.8993 6.8996 8.7007 8.7104 9.6686 9.6774 11.0048 11.0075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 6843 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1916 -38.1916 -38.1910 -38.1909 -37.9177 -37.9177 -37.9173 -37.9172 -37.8833 -37.8833 -37.8819 -37.8819 -12.5198 -12.5197 -11.1526 -11.1526 -10.4509 -10.4509 -8.3560 -8.3560 -1.6294 -1.6269 -1.4557 -1.4491 -0.4683 -0.4540 0.1890 0.1973 0.2896 0.2958 1.1772 1.2123 2.0709 2.0857 2.1518 2.1912 2.7520 2.7710 3.5935 3.6121 4.9496 4.9534 5.5454 5.5529 5.8375 5.8433 7.3558 7.3591 8.5078 8.5141 10.0680 10.0739 10.8595 10.8601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3111 0.2272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1940 ( 6847 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1915 -38.1914 -38.1912 -38.1911 -37.9176 -37.9176 -37.9174 -37.9174 -37.8830 -37.8829 -37.8823 -37.8822 -12.3234 -12.3233 -11.7617 -11.7616 -9.6773 -9.6771 -8.7500 -8.7497 -1.6411 -1.6300 -1.3923 -1.3831 -0.5500 -0.5386 -0.0729 -0.0556 0.7743 0.7974 1.2350 1.2624 1.7509 1.7661 2.0474 2.0721 3.0931 3.1220 3.5479 3.5588 4.8688 4.8865 5.1194 5.1350 6.5013 6.5041 7.1047 7.1117 8.8938 8.9003 9.9231 9.9351 10.6718 10.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 6874 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1917 -38.1917 -38.1911 -38.1911 -37.9179 -37.9179 -37.9174 -37.9174 -37.8833 -37.8833 -37.8820 -37.8820 -12.4259 -12.4258 -11.1199 -11.1199 -10.4090 -10.4090 -8.4994 -8.4994 -1.7519 -1.7502 -1.7041 -1.7038 -0.6204 -0.6118 -0.1055 -0.1018 0.2362 0.2374 1.1763 1.1922 2.0457 2.0520 2.2957 2.3305 2.5252 2.5475 3.8986 3.9077 5.3279 5.3303 5.5912 5.5948 6.7797 6.7826 7.8432 7.8461 8.9032 8.9074 8.9113 8.9176 10.7080 10.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1940 ( 6867 PWs) bands (ev): -71.2442 -71.2442 -71.2442 -71.2442 -38.1916 -38.1916 -38.1913 -38.1912 -37.9178 -37.9177 -37.9175 -37.9175 -37.8831 -37.8830 -37.8824 -37.8823 -12.2394 -12.2393 -11.6848 -11.6846 -9.7152 -9.7147 -8.8313 -8.8308 -1.9171 -1.9072 -1.5425 -1.5372 -0.8848 -0.8682 0.0842 0.1029 0.5700 0.5793 1.2936 1.3083 1.6260 1.6522 1.9318 1.9529 3.0352 3.0590 3.7455 3.7540 5.3895 5.4141 5.5252 5.5392 7.0253 7.0328 7.5526 7.5673 8.7333 8.7388 9.7396 9.7477 10.6183 10.6195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0011-0.0000 ( 6843 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1916 -38.1916 -38.1910 -38.1909 -37.9177 -37.9177 -37.9173 -37.9172 -37.8833 -37.8833 -37.8819 -37.8819 -12.5198 -12.5197 -11.1526 -11.1526 -10.4509 -10.4509 -8.3560 -8.3560 -1.6294 -1.6269 -1.4557 -1.4491 -0.4683 -0.4540 0.1890 0.1973 0.2896 0.2958 1.1772 1.2123 2.0709 2.0857 2.1518 2.1912 2.7520 2.7710 3.5935 3.6121 4.9496 4.9534 5.5454 5.5529 5.8375 5.8433 7.3558 7.3591 8.5078 8.5141 10.0680 10.0739 10.8595 10.8601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3111 0.2272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0011 0.1940 ( 6847 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1915 -38.1914 -38.1912 -38.1911 -37.9176 -37.9176 -37.9174 -37.9174 -37.8830 -37.8829 -37.8823 -37.8822 -12.3234 -12.3233 -11.7617 -11.7616 -9.6773 -9.6771 -8.7500 -8.7497 -1.6411 -1.6300 -1.3923 -1.3831 -0.5500 -0.5386 -0.0729 -0.0556 0.7743 0.7974 1.2350 1.2624 1.7509 1.7661 2.0474 2.0721 3.0931 3.1220 3.5479 3.5588 4.8688 4.8865 5.1194 5.1350 6.5013 6.5041 7.1047 7.1117 8.8938 8.9003 9.9231 9.9351 10.6719 10.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2011-0.0000 ( 6844 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1917 -38.1916 -38.1911 -38.1910 -37.9178 -37.9178 -37.9174 -37.9173 -37.8833 -37.8833 -37.8820 -37.8820 -12.4647 -12.4645 -11.1342 -11.1341 -10.4259 -10.4259 -8.4344 -8.4344 -1.7202 -1.7168 -1.6594 -1.6576 -0.2486 -0.2295 0.0511 0.0641 0.1274 0.1394 1.0560 1.1113 1.8654 1.8865 2.2355 2.2741 2.5861 2.5888 3.9158 3.9468 4.9131 4.9223 5.6225 5.6412 6.4416 6.4466 7.3850 7.3962 8.3951 8.4022 10.3502 10.3528 10.8386 10.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2011 0.1940 ( 6833 PWs) bands (ev): -71.2442 -71.2442 -71.2442 -71.2442 -38.1915 -38.1915 -38.1912 -38.1911 -37.9177 -37.9176 -37.9175 -37.9174 -37.8830 -37.8829 -37.8824 -37.8823 -12.2711 -12.2709 -11.7230 -11.7228 -9.6846 -9.6844 -8.8071 -8.8068 -1.6365 -1.6250 -1.6156 -1.6026 -0.4992 -0.4899 -0.3506 -0.3494 0.7016 0.7125 1.2445 1.2718 1.6232 1.6497 2.1275 2.1691 2.9747 3.0009 3.7044 3.7122 5.0048 5.0272 5.3341 5.3532 6.7712 6.7761 7.2125 7.2222 8.7716 8.7729 9.9742 9.9859 10.6918 10.6931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4011-0.0000 ( 6859 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1918 -38.1918 -38.1912 -38.1911 -37.9179 -37.9179 -37.9175 -37.9175 -37.8834 -37.8834 -37.8821 -37.8821 -12.3733 -12.3731 -11.1012 -11.1011 -10.3848 -10.3848 -8.5708 -8.5707 -1.9153 -1.9123 -1.7099 -1.7062 -0.4729 -0.4664 -0.2333 -0.2241 0.2033 0.2176 1.0618 1.0972 1.8550 1.8667 2.0678 2.0813 2.4081 2.4471 4.1717 4.1943 5.3760 5.3854 5.6765 5.6927 6.9172 6.9241 7.6737 7.6859 8.3651 8.3692 9.7421 9.7467 11.0673 11.0721 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4011 0.1940 ( 6850 PWs) bands (ev): -71.2442 -71.2442 -71.2442 -71.2442 -38.1917 -38.1916 -38.1913 -38.1913 -37.9178 -37.9178 -37.9176 -37.9175 -37.8831 -37.8830 -37.8824 -37.8823 -12.1873 -12.1871 -11.6519 -11.6517 -9.7109 -9.7105 -8.8927 -8.8923 -1.9058 -1.8968 -1.6774 -1.6694 -0.8200 -0.8039 -0.1949 -0.1778 0.5640 0.5764 1.1087 1.1235 1.5838 1.6131 1.9924 2.0373 2.9032 2.9231 3.8622 3.8712 5.3994 5.4132 5.5823 5.5926 7.1108 7.1207 7.4030 7.4144 8.8099 8.8135 9.7278 9.7353 10.7553 10.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3989 0.0000 ( 6836 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1918 -38.1918 -38.1911 -38.1911 -37.9179 -37.9179 -37.9175 -37.9174 -37.8833 -37.8833 -37.8821 -37.8821 -12.3755 -12.3754 -11.0987 -11.0986 -10.3849 -10.3849 -8.5723 -8.5723 -1.8477 -1.8475 -1.6883 -1.6872 -0.6127 -0.6075 -0.2848 -0.2824 0.2389 0.2512 1.1280 1.1347 1.9215 1.9231 2.1011 2.1429 2.3127 2.3573 4.1466 4.1527 5.5326 5.5334 5.6782 5.6845 6.7748 6.7748 8.0630 8.0639 8.4924 8.4942 9.3260 9.3282 10.8950 10.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3989 0.1940 ( 6850 PWs) bands (ev): -71.2442 -71.2442 -71.2442 -71.2442 -38.1917 -38.1916 -38.1913 -38.1912 -37.9178 -37.9178 -37.9176 -37.9175 -37.8831 -37.8830 -37.8824 -37.8823 -12.1891 -12.1889 -11.6521 -11.6519 -9.7088 -9.7084 -8.8919 -8.8915 -1.9094 -1.8995 -1.7176 -1.7098 -0.7583 -0.7423 -0.1790 -0.1617 0.6019 0.6239 1.0170 1.0345 1.6595 1.6909 1.8962 1.9353 2.9045 2.9240 3.8534 3.8627 5.5267 5.5348 5.6761 5.6817 6.9521 6.9560 7.3639 7.3721 8.9657 8.9706 9.8498 9.8562 10.6804 10.6840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1989-0.0000 ( 6850 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1917 -38.1917 -38.1910 -38.1910 -37.9178 -37.9178 -37.9173 -37.9173 -37.8833 -37.8833 -37.8820 -37.8820 -12.4678 -12.4678 -11.1308 -11.1308 -10.4260 -10.4260 -8.4366 -8.4366 -1.6306 -1.6306 -1.5809 -1.5809 -0.5667 -0.5667 -0.0452 -0.0452 0.2765 0.2765 1.1509 1.1509 2.0108 2.0108 2.1719 2.1719 2.5904 2.5904 3.8588 3.8588 5.2319 5.2319 5.6309 5.6309 6.1611 6.1611 7.8009 7.8009 8.5846 8.5846 9.9115 9.9115 10.6529 10.6529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1989 0.1940 ( 6844 PWs) bands (ev): -71.2442 -71.2442 -71.2442 -71.2442 -38.1916 -38.1915 -38.1912 -38.1911 -37.9177 -37.9177 -37.9174 -37.9174 -37.8830 -37.8829 -37.8824 -37.8823 -12.2737 -12.2736 -11.7234 -11.7233 -9.6815 -9.6813 -8.8057 -8.8055 -1.6886 -1.6782 -1.6209 -1.6146 -0.3779 -0.3645 -0.3504 -0.3306 0.8387 0.8788 0.9343 0.9741 1.8404 1.8470 1.9392 1.9659 2.9789 3.0102 3.6869 3.6974 5.2441 5.2660 5.4108 5.4226 6.5978 6.6033 7.1923 7.1995 9.0958 9.1002 9.7828 9.7912 10.6947 10.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0021-0.0000 ( 6874 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1917 -38.1917 -38.1911 -38.1911 -37.9179 -37.9179 -37.9174 -37.9174 -37.8833 -37.8833 -37.8820 -37.8820 -12.4259 -12.4258 -11.1199 -11.1199 -10.4090 -10.4090 -8.4994 -8.4994 -1.7519 -1.7502 -1.7041 -1.7038 -0.6204 -0.6118 -0.1055 -0.1018 0.2362 0.2374 1.1763 1.1922 2.0457 2.0520 2.2957 2.3305 2.5252 2.5475 3.8986 3.9077 5.3279 5.3303 5.5912 5.5948 6.7797 6.7826 7.8432 7.8461 8.9032 8.9074 8.9113 8.9176 10.7079 10.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0021 0.1940 ( 6867 PWs) bands (ev): -71.2442 -71.2442 -71.2442 -71.2442 -38.1916 -38.1916 -38.1913 -38.1912 -37.9178 -37.9177 -37.9175 -37.9175 -37.8831 -37.8830 -37.8824 -37.8823 -12.2394 -12.2393 -11.6848 -11.6846 -9.7152 -9.7147 -8.8313 -8.8308 -1.9171 -1.9072 -1.5425 -1.5372 -0.8848 -0.8682 0.0842 0.1029 0.5700 0.5793 1.2936 1.3083 1.6260 1.6522 1.9318 1.9529 3.0352 3.0590 3.7455 3.7540 5.3895 5.4141 5.5252 5.5392 7.0253 7.0328 7.5526 7.5673 8.7333 8.7388 9.7396 9.7477 10.6183 10.6195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2021-0.0000 ( 6859 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1918 -38.1918 -38.1912 -38.1911 -37.9179 -37.9179 -37.9175 -37.9175 -37.8834 -37.8834 -37.8821 -37.8821 -12.3733 -12.3731 -11.1012 -11.1011 -10.3848 -10.3848 -8.5708 -8.5707 -1.9153 -1.9123 -1.7099 -1.7062 -0.4729 -0.4664 -0.2333 -0.2241 0.2033 0.2176 1.0618 1.0972 1.8550 1.8667 2.0678 2.0813 2.4081 2.4471 4.1717 4.1943 5.3760 5.3854 5.6765 5.6927 6.9172 6.9241 7.6737 7.6859 8.3651 8.3692 9.7421 9.7467 11.0673 11.0721 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2021 0.1940 ( 6850 PWs) bands (ev): -71.2442 -71.2442 -71.2442 -71.2442 -38.1917 -38.1916 -38.1913 -38.1913 -37.9178 -37.9178 -37.9176 -37.9175 -37.8831 -37.8830 -37.8824 -37.8823 -12.1873 -12.1871 -11.6519 -11.6517 -9.7109 -9.7105 -8.8927 -8.8923 -1.9058 -1.8968 -1.6774 -1.6694 -0.8200 -0.8039 -0.1949 -0.1778 0.5640 0.5764 1.1087 1.1235 1.5838 1.6131 1.9924 2.0373 2.9032 2.9231 3.8622 3.8712 5.3994 5.4132 5.5823 5.5926 7.1108 7.1207 7.4030 7.4144 8.8099 8.8135 9.7278 9.7353 10.7552 10.7586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4021-0.0000 ( 6844 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1918 -38.1918 -38.1913 -38.1912 -37.9180 -37.9180 -37.9176 -37.9176 -37.8834 -37.8834 -37.8821 -37.8821 -12.2854 -12.2853 -11.0678 -11.0678 -10.3450 -10.3450 -8.6958 -8.6957 -2.0585 -2.0566 -1.7142 -1.7106 -0.4833 -0.4748 -0.3920 -0.3831 0.1502 0.1503 1.0694 1.0754 1.6881 1.7377 1.7906 1.8044 2.0826 2.1299 4.4191 4.4352 5.7520 5.7651 5.7852 5.7879 6.7918 6.7982 7.6902 7.6939 7.7374 7.7378 10.4842 10.4922 11.7163 11.7232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9893 0.9547 0.9452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4021 0.1940 ( 6876 PWs) bands (ev): -71.2442 -71.2442 -71.2442 -71.2442 -38.1917 -38.1917 -38.1915 -38.1914 -37.9179 -37.9179 -37.9178 -37.9177 -37.8831 -37.8830 -37.8826 -37.8824 -12.1026 -12.1024 -11.5912 -11.5910 -9.7158 -9.7155 -8.9883 -8.9880 -1.9694 -1.9648 -1.8263 -1.8183 -0.7157 -0.6961 -0.4434 -0.4270 0.5781 0.5828 0.8112 0.8266 1.5550 1.5823 1.8076 1.8551 2.8228 2.8277 3.9309 3.9402 5.5037 5.5177 5.6504 5.6610 7.0431 7.0478 7.2044 7.2109 8.9082 8.9132 10.0935 10.1006 11.6572 11.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3979-0.0000 ( 6838 PWs) bands (ev): -71.2443 -71.2443 -71.2441 -71.2441 -38.1918 -38.1918 -38.1913 -38.1913 -37.9180 -37.9180 -37.9176 -37.9176 -37.8833 -37.8833 -37.8821 -37.8821 -12.2869 -12.2869 -11.0660 -11.0660 -10.3450 -10.3450 -8.6969 -8.6969 -2.0238 -2.0238 -1.6980 -1.6980 -0.5141 -0.5141 -0.4708 -0.4708 0.1699 0.1699 1.1036 1.1036 1.8020 1.8020 1.8474 1.8474 1.9837 1.9837 4.4102 4.4102 5.7546 5.7546 5.8761 5.8761 6.7570 6.7570 7.7625 7.7625 7.7897 7.7897 10.4673 10.4673 11.4845 11.4845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0258 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3979 0.1940 ( 6882 PWs) bands (ev): -71.2442 -71.2442 -71.2442 -71.2442 -38.1917 -38.1917 -38.1915 -38.1914 -37.9179 -37.9179 -37.9177 -37.9177 -37.8832 -37.8831 -37.8826 -37.8824 -12.1038 -12.1037 -11.5913 -11.5911 -9.7144 -9.7141 -8.9878 -8.9875 -1.9658 -1.9629 -1.8515 -1.8458 -0.6789 -0.6591 -0.4342 -0.4177 0.6372 0.6709 0.7081 0.7429 1.6619 1.6704 1.7048 1.7149 2.8254 2.8284 3.9287 3.9365 5.5615 5.5749 5.7208 5.7328 7.0010 7.0069 7.0848 7.0887 9.1209 9.1266 10.1726 10.1799 11.4562 11.4658 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 0.9996 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979-0.0000 ( 6836 PWs) bands (ev): -71.2443 -71.2443 -71.2442 -71.2442 -38.1918 -38.1918 -38.1911 -38.1911 -37.9179 -37.9179 -37.9175 -37.9174 -37.8833 -37.8833 -37.8821 -37.8821 -12.3755 -12.3754 -11.0987 -11.0986 -10.3849 -10.3849 -8.5723 -8.5723 -1.8477 -1.8475 -1.6883 -1.6872 -0.6127 -0.6075 -0.2848 -0.2824 0.2389 0.2512 1.1280 1.1347 1.9215 1.9231 2.1011 2.1429 2.3127 2.3573 4.1466 4.1527 5.5326 5.5334 5.6782 5.6845 6.7748 6.7748 8.0630 8.0639 8.4924 8.4942 9.3260 9.3282 10.8950 10.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979 0.1940 ( 6850 PWs) bands (ev): -71.2442 -71.2442 -71.2442 -71.2442 -38.1917 -38.1916 -38.1913 -38.1912 -37.9178 -37.9178 -37.9176 -37.9175 -37.8831 -37.8830 -37.8824 -37.8823 -12.1891 -12.1889 -11.6521 -11.6519 -9.7088 -9.7084 -8.8919 -8.8915 -1.9094 -1.8995 -1.7176 -1.7098 -0.7583 -0.7423 -0.1790 -0.1617 0.6019 0.6239 1.0170 1.0345 1.6595 1.6909 1.8962 1.9353 2.9045 2.9240 3.8534 3.8627 5.5267 5.5348 5.6761 5.6817 6.9521 6.9560 7.3639 7.3721 8.9657 8.9706 9.8498 9.8562 10.6804 10.6840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8267 ev ! total energy = -391.68670199 Ry Harris-Foulkes estimate = -391.68670196 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -257.72906272 Ry hartree contribution = 138.60844583 Ry xc contribution = -79.14012101 Ry ewald contribution = -193.42588078 Ry smearing contrib. (-TS) = -0.00008331 Ry convergence has been achieved in 11 iterations Writing output data file MgCl2.save init_run : 6.91s CPU 22.18s WALL ( 1 calls) electrons : 113.78s CPU 117.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.57s CPU 3.61s WALL ( 1 calls) potinit : 0.45s CPU 2.73s WALL ( 1 calls) Called by electrons: c_bands : 92.94s CPU 93.62s WALL ( 11 calls) sum_band : 14.15s CPU 15.00s WALL ( 11 calls) v_of_rho : 0.27s CPU 1.96s WALL ( 12 calls) v_h : 0.01s CPU 0.04s WALL ( 12 calls) v_xc : 0.25s CPU 1.35s WALL ( 12 calls) newd : 4.15s CPU 4.56s WALL ( 12 calls) mix_rho : 0.60s CPU 1.65s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.30s WALL ( 598 calls) cegterg : 88.32s CPU 88.78s WALL ( 286 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.44s WALL ( 286 calls) addusdens : 1.35s CPU 1.43s WALL ( 11 calls) Called by *egterg: h_psi : 51.43s CPU 52.57s WALL ( 1141 calls) s_psi : 5.80s CPU 5.82s WALL ( 1141 calls) g_psi : 0.09s CPU 0.13s WALL ( 829 calls) cdiaghg : 17.42s CPU 17.39s WALL ( 1115 calls) cegterg:over : 6.66s CPU 6.39s WALL ( 829 calls) cegterg:upda : 1.49s CPU 1.77s WALL ( 829 calls) cegterg:last : 0.75s CPU 0.87s WALL ( 286 calls) Called by h_psi: h_psi:vloc : 39.80s CPU 40.28s WALL ( 1141 calls) h_psi:vnl : 11.54s CPU 12.14s WALL ( 1141 calls) add_vuspsi : 4.31s CPU 4.70s WALL ( 1141 calls) General routines calbec : 9.90s CPU 9.95s WALL ( 1427 calls) fft : 0.71s CPU 2.36s WALL ( 356 calls) ffts : 0.05s CPU 0.17s WALL ( 92 calls) fftw : 44.71s CPU 45.21s WALL ( 204376 calls) interpolate : 0.17s CPU 0.31s WALL ( 92 calls) Parallel routines fft_scatter : 29.51s CPU 30.06s WALL ( 204824 calls) PWSCF : 2m 7.84s CPU 3m21.83s WALL This run was terminated on: 15:27:56 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=