Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:52:40 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 67 41 11 3935 1871 282 Max 69 42 12 3939 1896 290 Sum 2147 1313 371 125991 60273 9103 bravais-lattice index = 14 lattice parameter (alat) = 7.5343 a.u. unit-cell volume = 983.4738 (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)= 7.534338 celldm(2)= 1.226486 celldm(3)= 1.874843 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 1.226486 0.000000 ) a(3) = ( 0.000000 0.000000 1.874843 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.815337 -0.000000 ) b(3) = ( 0.000000 0.000000 0.533378 ) 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) 8 Sym. Ops., with inversion, found ( 4 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 [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 ) ( -0.9374216 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9374216 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9374216 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9374216 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1777926), wk = 0.0222222 k( 3) = ( 0.0000000 0.1630675 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1630675 0.1777926), wk = 0.0444444 k( 5) = ( 0.0000000 0.3261350 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3261350 0.1777926), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1777926), wk = 0.0444444 k( 9) = ( 0.1666667 0.1630675 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1630675 0.1777926), wk = 0.0888889 k( 11) = ( 0.1666667 0.3261350 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3261350 0.1777926), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1777926), wk = 0.0444444 k( 15) = ( 0.3333333 0.1630675 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1630675 0.1777926), wk = 0.0888889 k( 17) = ( 0.3333333 0.3261350 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3261350 0.1777926), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1777926), wk = 0.0222222 k( 21) = ( -0.5000000 0.1630675 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1630675 0.1777926), wk = 0.0444444 k( 23) = ( -0.5000000 0.3261350 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3261350 0.1777926), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 125991 G-vectors FFT dimensions: ( 48, 60, 90) Smooth grid: 60273 G-vectors FFT dimensions: ( 40, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 486, 58) NL pseudopotentials 0.61 Mb ( 243, 164) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.03 Mb ( 3939) G-vector shells 0.01 Mb ( 1898) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.72 Mb ( 486, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 1.05 Mb ( 8640, 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 5.2 secs per-process dynamical memory: 56.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 13.1 secs total energy = -391.55028899 Ry Harris-Foulkes estimate = -391.75915931 Ry estimated scf accuracy < 0.54285005 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 2.2 total cpu time spent up to now is 18.4 secs total energy = -391.61280711 Ry Harris-Foulkes estimate = -391.62224609 Ry estimated scf accuracy < 0.04179623 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 4.5 total cpu time spent up to now is 24.8 secs total energy = -391.61603598 Ry Harris-Foulkes estimate = -391.61835153 Ry estimated scf accuracy < 0.01171887 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-05, avg # of iterations = 2.1 total cpu time spent up to now is 30.3 secs total energy = -391.61699186 Ry Harris-Foulkes estimate = -391.61727873 Ry estimated scf accuracy < 0.00124408 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 5.8 total cpu time spent up to now is 37.5 secs total energy = -391.61722125 Ry Harris-Foulkes estimate = -391.61731666 Ry estimated scf accuracy < 0.00037494 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.81E-07, avg # of iterations = 2.0 total cpu time spent up to now is 42.8 secs total energy = -391.61727549 Ry Harris-Foulkes estimate = -391.61727412 Ry estimated scf accuracy < 0.00001643 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 48.8 secs total energy = -391.61727875 Ry Harris-Foulkes estimate = -391.61727838 Ry estimated scf accuracy < 0.00000263 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-09, avg # of iterations = 2.7 total cpu time spent up to now is 54.5 secs total energy = -391.61727933 Ry Harris-Foulkes estimate = -391.61727946 Ry estimated scf accuracy < 0.00000093 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 2.0 total cpu time spent up to now is 60.0 secs total energy = -391.61727954 Ry Harris-Foulkes estimate = -391.61727948 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 3.0 total cpu time spent up to now is 66.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7579 PWs) bands (ev): -72.5646 -72.5646 -72.5645 -72.5645 -39.5128 -39.5128 -39.5119 -39.5119 -39.2425 -39.2425 -39.2423 -39.2423 -39.1993 -39.1993 -39.1958 -39.1958 -13.8234 -13.8234 -13.6877 -13.6877 -9.0369 -9.0369 -8.9079 -8.9079 -3.0663 -3.0663 -2.9858 -2.9858 -2.6873 -2.6873 -1.6165 -1.6165 -0.6939 -0.6939 -0.3102 -0.3102 1.3168 1.3168 1.3948 1.3948 1.9530 1.9530 2.8704 2.8704 4.4907 4.4907 5.2555 5.2555 5.3175 5.3175 6.5895 6.5895 7.1986 7.1986 9.5110 9.5110 9.6199 9.6199 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 0.9994 0.9994 0.9482 0.9482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1778 ( 7534 PWs) bands (ev): -72.5645 -72.5645 -72.5645 -72.5645 -39.5126 -39.5126 -39.5121 -39.5121 -39.2425 -39.2425 -39.2423 -39.2423 -39.1984 -39.1984 -39.1966 -39.1966 -13.7902 -13.7902 -13.7223 -13.7223 -9.0053 -9.0053 -8.9408 -8.9408 -3.0463 -3.0463 -3.0060 -3.0060 -2.4695 -2.4695 -1.9556 -1.9556 -0.5584 -0.5584 -0.3834 -0.3834 1.3646 1.3646 1.4136 1.4136 2.1456 2.1456 2.5889 2.5889 4.9613 4.9613 5.2715 5.2715 5.3017 5.3017 5.9748 5.9748 7.5378 7.5378 8.3431 8.3431 9.8504 9.8504 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 0.9981 0.9981 0.9832 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1631-0.0000 ( 7555 PWs) bands (ev): -72.5646 -72.5646 -72.5645 -72.5645 -39.5128 -39.5128 -39.5119 -39.5119 -39.2425 -39.2425 -39.2423 -39.2423 -39.1993 -39.1993 -39.1958 -39.1958 -13.8014 -13.8014 -13.6909 -13.6909 -9.0492 -9.0492 -8.9450 -8.9450 -3.0524 -3.0524 -2.9796 -2.9796 -2.5838 -2.5838 -1.7090 -1.7090 -0.7396 -0.7396 -0.3945 -0.3945 1.3232 1.3232 1.4558 1.4558 1.9597 1.9597 2.7894 2.7894 4.7919 4.7919 5.1255 5.1255 5.2215 5.2215 6.4153 6.4153 7.2718 7.2718 9.2997 9.2999 9.7988 9.8516 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 0.1631 0.1778 ( 7512 PWs) bands (ev): -72.5645 -72.5645 -72.5645 -72.5645 -39.5125 -39.5125 -39.5121 -39.5121 -39.2424 -39.2424 -39.2423 -39.2423 -39.1983 -39.1983 -39.1966 -39.1966 -13.7741 -13.7741 -13.7189 -13.7189 -9.0243 -9.0243 -8.9723 -8.9723 -3.0343 -3.0343 -2.9979 -2.9979 -2.4020 -2.4020 -1.9809 -1.9809 -0.6058 -0.6058 -0.4397 -0.4397 1.3786 1.3786 1.4483 1.4483 2.1071 2.1071 2.5087 2.5087 5.1422 5.1422 5.1673 5.1673 5.1994 5.1994 5.9709 5.9709 7.5206 7.5206 8.2851 8.2851 10.0447 10.0447 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 0.3261-0.0000 ( 7500 PWs) bands (ev): -72.5646 -72.5646 -72.5644 -72.5644 -39.5127 -39.5127 -39.5119 -39.5119 -39.2425 -39.2425 -39.2422 -39.2422 -39.1992 -39.1992 -39.1958 -39.1958 -13.7523 -13.7523 -13.7093 -13.7093 -9.0569 -9.0569 -9.0171 -9.0171 -3.0284 -3.0284 -2.9708 -2.9708 -2.3140 -2.3140 -1.9632 -1.9632 -0.7983 -0.7983 -0.5101 -0.5101 1.3133 1.3133 1.5139 1.5139 1.9824 1.9824 2.6482 2.6482 4.9361 4.9361 5.0673 5.0673 5.5226 5.5226 6.2000 6.2000 7.0186 7.0186 9.0509 9.0509 10.0950 10.0955 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 0.3261 0.1778 ( 7522 PWs) bands (ev): -72.5645 -72.5645 -72.5645 -72.5645 -39.5125 -39.5125 -39.5121 -39.5121 -39.2424 -39.2424 -39.2423 -39.2423 -39.1984 -39.1984 -39.1967 -39.1967 -13.7413 -13.7413 -13.7198 -13.7198 -9.0492 -9.0492 -9.0293 -9.0293 -3.0141 -3.0141 -2.9853 -2.9853 -2.2417 -2.2417 -2.0716 -2.0716 -0.6656 -0.6656 -0.5182 -0.5182 1.3769 1.3769 1.4760 1.4760 2.0506 2.0506 2.3667 2.3667 4.9634 4.9634 5.0288 5.0288 5.6067 5.6067 5.9167 5.9167 7.4782 7.4782 8.3177 8.3177 10.4912 10.4913 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 = 0.1667-0.0000-0.0000 ( 7519 PWs) bands (ev): -72.5646 -72.5646 -72.5645 -72.5645 -39.5128 -39.5128 -39.5119 -39.5119 -39.2426 -39.2426 -39.2423 -39.2423 -39.1992 -39.1992 -39.1958 -39.1958 -13.6542 -13.6542 -13.5192 -13.5192 -9.4998 -9.4998 -9.3723 -9.3723 -2.9147 -2.9147 -2.7952 -2.7952 -2.5456 -2.5456 -1.5159 -1.5159 -0.4598 -0.4598 -0.1950 -0.1950 1.6556 1.6556 1.7346 1.7346 1.8046 1.8046 2.6702 2.6702 3.8333 3.8333 4.8450 4.8450 6.0259 6.0259 6.6967 6.6967 7.8689 7.8689 8.7653 8.7653 9.2510 9.2511 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 = 0.1667-0.0000 0.1778 ( 7536 PWs) bands (ev): -72.5645 -72.5645 -72.5645 -72.5645 -39.5126 -39.5126 -39.5122 -39.5122 -39.2425 -39.2425 -39.2424 -39.2424 -39.1984 -39.1984 -39.1967 -39.1967 -13.6211 -13.6211 -13.5537 -13.5537 -9.4685 -9.4685 -9.4048 -9.4048 -2.8865 -2.8865 -2.8235 -2.8235 -2.3332 -2.3332 -1.8360 -1.8360 -0.3573 -0.3573 -0.2316 -0.2316 1.7321 1.7321 1.7901 1.7901 1.8963 1.8963 2.3694 2.3694 4.2110 4.2110 4.7201 4.7201 6.0935 6.0935 6.4319 6.4319 8.0531 8.0531 8.6880 8.6880 8.7680 8.7680 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 = 0.1667 0.1631-0.0000 ( 7529 PWs) bands (ev): -72.5646 -72.5646 -72.5645 -72.5645 -39.5128 -39.5128 -39.5119 -39.5119 -39.2426 -39.2426 -39.2423 -39.2423 -39.1993 -39.1993 -39.1958 -39.1958 -13.6328 -13.6328 -13.5228 -13.5228 -9.5021 -9.5021 -9.3974 -9.3974 -2.9567 -2.9567 -2.8573 -2.8573 -2.4469 -2.4469 -1.6044 -1.6044 -0.4064 -0.4064 -0.1785 -0.1785 1.5574 1.5574 1.6749 1.6749 1.7310 1.7310 2.6165 2.6165 4.2351 4.2351 4.9698 4.9698 5.9866 5.9866 6.4284 6.4284 7.7071 7.7071 8.9651 8.9651 9.2040 9.2040 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 = 0.1667 0.1631 0.1778 ( 7522 PWs) bands (ev): -72.5645 -72.5645 -72.5645 -72.5645 -39.5126 -39.5126 -39.5121 -39.5121 -39.2425 -39.2425 -39.2424 -39.2424 -39.1984 -39.1984 -39.1967 -39.1967 -13.6056 -13.6056 -13.5506 -13.5506 -9.4770 -9.4770 -9.4246 -9.4246 -2.9470 -2.9470 -2.8909 -2.8909 -2.2470 -2.2470 -1.8381 -1.8381 -0.3237 -0.3237 -0.2065 -0.2065 1.6043 1.6043 1.6908 1.6908 1.8725 1.8725 2.3227 2.3227 4.5046 4.5046 4.8786 4.8786 6.0145 6.0145 6.2524 6.2524 7.8599 7.8599 8.3539 8.3539 9.2658 9.2658 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 = 0.1667 0.3261-0.0000 ( 7515 PWs) bands (ev): -72.5646 -72.5646 -72.5645 -72.5645 -39.5128 -39.5128 -39.5119 -39.5119 -39.2426 -39.2426 -39.2423 -39.2423 -39.1992 -39.1992 -39.1958 -39.1958 -13.5853 -13.5853 -13.5413 -13.5413 -9.4964 -9.4964 -9.4481 -9.4481 -3.0169 -3.0169 -2.9524 -2.9524 -2.1926 -2.1926 -1.8437 -1.8437 -0.3270 -0.3270 -0.1530 -0.1530 1.3298 1.3298 1.5821 1.5821 1.7334 1.7334 2.5223 2.5223 4.9963 4.9963 5.1767 5.1767 5.9290 5.9290 6.1062 6.1062 7.2080 7.2080 8.7481 8.7481 10.0363 10.0363 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 = 0.1667 0.3261 0.1778 ( 7519 PWs) bands (ev): -72.5645 -72.5645 -72.5645 -72.5645 -39.5126 -39.5126 -39.5121 -39.5121 -39.2425 -39.2425 -39.2424 -39.2424 -39.1984 -39.1984 -39.1967 -39.1967 -13.5740 -13.5740 -13.5520 -13.5520 -9.4861 -9.4861 -9.4618 -9.4618 -3.0271 -3.0271 -2.9904 -2.9904 -2.0695 -2.0695 -1.8973 -1.8973 -0.2708 -0.2708 -0.1680 -0.1680 1.4066 1.4066 1.5397 1.5397 1.8510 1.8510 2.2355 2.2355 5.0355 5.0355 5.1348 5.1348 5.8771 5.8771 5.9643 5.9643 7.6301 7.6301 8.3164 8.3164 9.9271 9.9271 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 = 0.3333-0.0000-0.0000 ( 7516 PWs) bands (ev): -72.5646 -72.5646 -72.5645 -72.5645 -39.5129 -39.5129 -39.5120 -39.5120 -39.2428 -39.2428 -39.2425 -39.2425 -39.1993 -39.1993 -39.1958 -39.1958 -13.2059 -13.2059 -13.0729 -13.0729 -10.4496 -10.4496 -10.3223 -10.3223 -2.4777 -2.4777 -2.3021 -2.3021 -2.1984 -2.1984 -1.2856 -1.2856 -0.6089 -0.6089 -0.5385 -0.5385 1.0233 1.0233 2.2367 2.2367 3.0901 3.0901 3.1414 3.1414 3.6459 3.6459 4.5086 4.5086 6.6061 6.6061 7.0290 7.0290 7.0887 7.0887 8.2141 8.2141 8.9588 8.9588 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 = 0.3333-0.0000 0.1778 ( 7528 PWs) bands (ev): -72.5645 -72.5645 -72.5645 -72.5645 -39.5127 -39.5127 -39.5123 -39.5123 -39.2427 -39.2427 -39.2426 -39.2426 -39.1984 -39.1984 -39.1967 -39.1967 -13.1733 -13.1733 -13.1068 -13.1068 -10.4185 -10.4185 -10.3548 -10.3548 -2.4364 -2.4364 -2.3468 -2.3468 -2.0016 -2.0016 -1.5576 -1.5576 -0.5822 -0.5822 -0.5371 -0.5371 1.2741 1.2741 1.8607 1.8607 3.1046 3.1046 3.1422 3.1422 3.9853 3.9853 4.4055 4.4055 6.7126 6.7126 6.9292 6.9292 7.2483 7.2483 8.0020 8.0020 8.6111 8.6111 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 = 0.3333 0.1631-0.0000 ( 7523 PWs) bands (ev): -72.5646 -72.5646 -72.5644 -72.5644 -39.5129 -39.5129 -39.5120 -39.5120 -39.2428 -39.2428 -39.2425 -39.2425 -39.1993 -39.1993 -39.1958 -39.1958 -13.1873 -13.1873 -13.0772 -13.0772 -10.4418 -10.4418 -10.3289 -10.3289 -2.5818 -2.5818 -2.4197 -2.4197 -2.1162 -2.1162 -1.3599 -1.3599 -0.6747 -0.6747 -0.5481 -0.5481 1.0700 1.0700 2.2180 2.2180 2.9129 2.9129 3.0513 3.0513 4.2555 4.2555 4.8689 4.8689 6.6050 6.6050 6.6855 6.6855 7.3146 7.3146 8.2064 8.2064 8.7689 8.7689 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 = 0.3333 0.1631 0.1778 ( 7527 PWs) bands (ev): -72.5645 -72.5645 -72.5645 -72.5645 -39.5127 -39.5127 -39.5123 -39.5123 -39.2427 -39.2427 -39.2426 -39.2426 -39.1984 -39.1984 -39.1967 -39.1967 -13.1600 -13.1600 -13.1050 -13.1050 -10.4145 -10.4145 -10.3580 -10.3580 -2.5707 -2.5707 -2.4856 -2.4856 -1.9085 -1.9085 -1.5439 -1.5439 -0.6384 -0.6384 -0.5707 -0.5707 1.3086 1.3086 1.8662 1.8662 2.9693 2.9693 3.0448 3.0448 4.4782 4.4782 4.7893 4.7893 6.5383 6.5383 6.6934 6.6934 7.4950 7.4950 8.0885 8.0885 8.4545 8.4545 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 = 0.3333 0.3261-0.0000 ( 7531 PWs) bands (ev): -72.5646 -72.5646 -72.5645 -72.5645 -39.5130 -39.5130 -39.5120 -39.5120 -39.2428 -39.2428 -39.2425 -39.2425 -39.1993 -39.1993 -39.1958 -39.1958 -13.1476 -13.1476 -13.0936 -13.0936 -10.4264 -10.4264 -10.3427 -10.3427 -2.7341 -2.7341 -2.5906 -2.5906 -1.9159 -1.9159 -1.5463 -1.5463 -0.7799 -0.7799 -0.6013 -0.6013 1.1516 1.1516 2.1828 2.1828 2.8456 2.8456 3.0137 3.0137 5.2150 5.2150 5.4075 5.4075 6.2106 6.2106 6.4550 6.4550 7.5142 7.5142 8.3752 8.3752 8.5442 8.5442 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 0.0240 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3261 0.1778 ( 7536 PWs) bands (ev): -72.5645 -72.5645 -72.5645 -72.5645 -39.5127 -39.5127 -39.5123 -39.5123 -39.2427 -39.2427 -39.2426 -39.2426 -39.1984 -39.1984 -39.1967 -39.1967 -13.1338 -13.1338 -13.1068 -13.1068 -10.4067 -10.4067 -10.3648 -10.3648 -2.7421 -2.7421 -2.6753 -2.6753 -1.7558 -1.7558 -1.5790 -1.5790 -0.7359 -0.7359 -0.6421 -0.6421 1.3648 1.3648 1.8702 1.8702 2.8967 2.8967 2.9918 2.9918 5.2580 5.2580 5.3640 5.3640 6.1987 6.1987 6.3323 6.3323 7.7490 7.7490 8.1959 8.1959 8.4949 8.4949 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 0.9993 0.9993 0.3749 0.3749 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 ( 7494 PWs) bands (ev): -72.5645 -72.5645 -72.5644 -72.5644 -39.5129 -39.5129 -39.5121 -39.5121 -39.2429 -39.2429 -39.2425 -39.2425 -39.1993 -39.1993 -39.1958 -39.1958 -12.8545 -12.8545 -12.7231 -12.7231 -11.0206 -11.0206 -10.8919 -10.8919 -2.0944 -2.0944 -1.9677 -1.9677 -1.8453 -1.8453 -1.1520 -1.1520 -1.0290 -1.0290 -0.9887 -0.9887 0.6512 0.6512 2.0017 2.0017 3.8241 3.8241 4.0514 4.0514 4.1794 4.1794 4.4310 4.4310 6.4164 6.4164 6.5587 6.5587 7.4801 7.4801 7.9964 7.9964 8.7140 8.7140 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 =-0.5000 0.0000 0.1778 ( 7540 PWs) bands (ev): -72.5645 -72.5645 -72.5645 -72.5645 -39.5128 -39.5128 -39.5124 -39.5124 -39.2428 -39.2428 -39.2426 -39.2426 -39.1984 -39.1984 -39.1968 -39.1968 -12.8222 -12.8222 -12.7566 -12.7566 -10.9891 -10.9891 -10.9248 -10.9248 -2.0389 -2.0389 -1.9363 -1.9363 -1.7594 -1.7594 -1.3750 -1.3750 -1.0201 -1.0201 -1.0006 -1.0006 0.9311 0.9311 1.5859 1.5859 4.0048 4.0048 4.1638 4.1638 4.1996 4.1996 4.3645 4.3645 6.7459 6.7459 6.7521 6.7521 7.1730 7.1730 7.7367 7.7367 8.4092 8.4092 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 =-0.5000 0.1631 0.0000 ( 7528 PWs) bands (ev): -72.5646 -72.5646 -72.5644 -72.5644 -39.5130 -39.5130 -39.5121 -39.5121 -39.2429 -39.2429 -39.2426 -39.2426 -39.1993 -39.1993 -39.1959 -39.1959 -12.8409 -12.8409 -12.7265 -12.7265 -11.0126 -11.0126 -10.8866 -10.8866 -2.1826 -2.1826 -1.9759 -1.9759 -1.9039 -1.9039 -1.2231 -1.2231 -1.1875 -1.1875 -1.0524 -1.0524 0.7063 0.7063 1.9934 1.9934 4.1612 4.1612 4.3412 4.3412 4.4164 4.4164 4.5868 4.5868 6.5043 6.5043 6.6521 6.6521 7.0265 7.0265 7.9911 7.9911 8.4929 8.4929 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 =-0.5000 0.1631 0.1778 ( 7538 PWs) bands (ev): -72.5645 -72.5645 -72.5645 -72.5645 -39.5128 -39.5128 -39.5123 -39.5123 -39.2428 -39.2428 -39.2427 -39.2427 -39.1984 -39.1984 -39.1967 -39.1967 -12.8127 -12.8127 -12.7555 -12.7555 -10.9818 -10.9818 -10.9188 -10.9188 -2.1802 -2.1802 -2.0802 -2.0802 -1.6758 -1.6758 -1.3528 -1.3528 -1.1674 -1.1674 -1.0934 -1.0934 0.9841 0.9841 1.6144 1.6144 4.2855 4.2855 4.4016 4.4016 4.4359 4.4359 4.5418 4.5418 6.7700 6.7700 6.7825 6.7825 6.9530 6.9530 7.7087 7.7087 8.1980 8.1981 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 =-0.5000 0.3261 0.0000 ( 7532 PWs) bands (ev): -72.5646 -72.5646 -72.5645 -72.5645 -39.5130 -39.5130 -39.5121 -39.5121 -39.2429 -39.2429 -39.2426 -39.2426 -39.1993 -39.1993 -39.1958 -39.1958 -12.8151 -12.8151 -12.7358 -12.7358 -10.9996 -10.9996 -10.8781 -10.8781 -2.3166 -2.3166 -2.1736 -2.1736 -1.7561 -1.7561 -1.4239 -1.4239 -1.3349 -1.3349 -1.1886 -1.1886 0.8038 0.8038 1.9735 1.9735 4.7192 4.7192 4.7846 4.7846 4.7972 4.7972 4.8244 4.8244 6.4853 6.4853 6.8435 6.8435 6.9052 6.9052 7.7200 7.7200 8.1676 8.1676 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 =-0.5000 0.3261 0.1778 ( 7532 PWs) bands (ev): -72.5645 -72.5645 -72.5645 -72.5645 -39.5128 -39.5128 -39.5123 -39.5123 -39.2428 -39.2428 -39.2427 -39.2427 -39.1984 -39.1984 -39.1967 -39.1967 -12.7953 -12.7953 -12.7557 -12.7557 -10.9699 -10.9699 -10.9091 -10.9091 -2.3467 -2.3467 -2.2911 -2.2911 -1.5532 -1.5532 -1.3866 -1.3866 -1.3449 -1.3449 -1.2518 -1.2518 1.0717 1.0717 1.6522 1.6522 4.7431 4.7431 4.7785 4.7785 4.8068 4.8068 4.8201 4.8201 6.5885 6.5885 6.8153 6.8153 6.9321 6.9321 7.3728 7.3728 8.1743 8.1743 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 5.3571 ev ! total energy = -391.61727959 Ry Harris-Foulkes estimate = -391.61727955 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -269.05052833 Ry hartree contribution = 142.26586186 Ry xc contribution = -78.92236227 Ry ewald contribution = -185.91011308 Ry smearing contrib. (-TS) = -0.00013777 Ry convergence has been achieved in 10 iterations Writing output data file MgCl2.save init_run : 2.09s CPU 2.81s WALL ( 1 calls) electrons : 58.16s CPU 61.29s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 1.73s WALL ( 1 calls) potinit : 0.10s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 47.77s CPU 50.13s WALL ( 10 calls) sum_band : 7.91s CPU 8.32s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.17s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.14s WALL ( 11 calls) newd : 2.42s CPU 2.43s WALL ( 11 calls) mix_rho : 0.10s CPU 0.15s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.15s WALL ( 504 calls) cegterg : 44.92s CPU 47.24s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.55s WALL ( 240 calls) addusdens : 0.94s CPU 0.94s WALL ( 10 calls) Called by *egterg: h_psi : 30.85s CPU 33.54s WALL ( 1063 calls) s_psi : 2.84s CPU 2.84s WALL ( 1063 calls) g_psi : 0.08s CPU 0.07s WALL ( 799 calls) cdiaghg : 7.13s CPU 6.88s WALL ( 1039 calls) cegterg:over : 1.92s CPU 1.77s WALL ( 799 calls) cegterg:upda : 0.72s CPU 1.01s WALL ( 799 calls) cegterg:last : 0.38s CPU 0.48s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 26.75s CPU 29.30s WALL ( 1063 calls) h_psi:vnl : 4.07s CPU 4.18s WALL ( 1063 calls) add_vuspsi : 1.84s CPU 2.14s WALL ( 1063 calls) General routines calbec : 3.02s CPU 2.74s WALL ( 1303 calls) fft : 0.28s CPU 0.35s WALL ( 325 calls) ffts : 0.04s CPU 0.04s WALL ( 84 calls) fftw : 30.50s CPU 33.22s WALL ( 172476 calls) interpolate : 0.10s CPU 0.11s WALL ( 84 calls) Parallel routines fft_scatter : 19.31s CPU 20.65s WALL ( 172885 calls) PWSCF : 1m 3.71s CPU 1m10.26s WALL This run was terminated on: 16:53:50 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=