Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:22 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 31 8 4131 1969 276 Max 52 32 9 4144 1998 287 Sum 3697 2263 613 297697 142443 20149 bravais-lattice index = 14 lattice parameter (alat) = 11.8321 a.u. unit-cell volume = 2327.2039 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.832141 celldm(2)= 1.000000 celldm(3)= 1.622235 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.622235 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616434 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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: /users/gautes/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 Ca 10.00 40.07800 Ca( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 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 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 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 0.2054778), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2054778), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2054778), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2054778), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2054778), wk = 0.1250000 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 = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 297697 G-vectors FFT dimensions: ( 75, 75, 125) Smooth grid: 142443 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.13 Mb ( 516, 144) NL pseudopotentials 0.98 Mb ( 258, 248) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4133) G-vector shells 0.02 Mb ( 2007) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.54 Mb ( 516, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.09 Mb ( 248, 2, 144) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000014 0.000000 Initial potential from superposition of free atoms starting charge 119.97320, renormalised to 120.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 50.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.61E-05, avg # of iterations = 10.4 total cpu time spent up to now is 31.3 secs total energy = -1314.10694939 Ry Harris-Foulkes estimate = -1314.13458353 Ry estimated scf accuracy < 0.05936186 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-05, avg # of iterations = 6.3 total cpu time spent up to now is 41.7 secs total energy = -1314.11569472 Ry Harris-Foulkes estimate = -1314.13784168 Ry estimated scf accuracy < 0.04939008 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 5.2 total cpu time spent up to now is 49.3 secs total energy = -1314.12503383 Ry Harris-Foulkes estimate = -1314.12555730 Ry estimated scf accuracy < 0.00211645 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 7.6 total cpu time spent up to now is 60.3 secs total energy = -1314.12557671 Ry Harris-Foulkes estimate = -1314.12598009 Ry estimated scf accuracy < 0.00085781 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-07, avg # of iterations = 3.0 total cpu time spent up to now is 66.9 secs total energy = -1314.12567505 Ry Harris-Foulkes estimate = -1314.12578224 Ry estimated scf accuracy < 0.00036695 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 3.4 total cpu time spent up to now is 73.3 secs total energy = -1314.12572538 Ry Harris-Foulkes estimate = -1314.12577185 Ry estimated scf accuracy < 0.00023565 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 2.8 total cpu time spent up to now is 79.4 secs total energy = -1314.12574827 Ry Harris-Foulkes estimate = -1314.12574882 Ry estimated scf accuracy < 0.00000128 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 5.4 total cpu time spent up to now is 91.7 secs total energy = -1314.12575277 Ry Harris-Foulkes estimate = -1314.12575331 Ry estimated scf accuracy < 0.00000164 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.4 total cpu time spent up to now is 97.6 secs total energy = -1314.12575258 Ry Harris-Foulkes estimate = -1314.12575285 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-10, avg # of iterations = 5.1 total cpu time spent up to now is 106.5 secs total energy = -1314.12575280 Ry Harris-Foulkes estimate = -1314.12575284 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-11, avg # of iterations = 4.9 total cpu time spent up to now is 113.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17753 PWs) bands (ev): -70.5793 -70.5793 -70.5793 -70.5793 -70.5774 -70.5774 -70.5774 -70.5774 -70.5774 -70.5774 -70.5774 -70.5774 -70.5199 -70.5199 -70.5198 -70.5198 -37.5206 -37.5206 -37.5204 -37.5204 -37.5199 -37.5199 -37.5198 -37.5198 -37.5119 -37.5119 -37.5115 -37.5115 -37.4588 -37.4588 -37.4581 -37.4581 -37.2411 -37.2411 -37.2410 -37.2410 -37.2364 -37.2364 -37.2364 -37.2364 -37.2282 -37.2282 -37.2276 -37.2276 -37.2257 -37.2257 -37.2246 -37.2246 -37.2224 -37.2224 -37.2223 -37.2223 -37.2219 -37.2219 -37.2219 -37.2219 -37.1704 -37.1704 -37.1703 -37.1703 -37.1699 -37.1699 -37.1695 -37.1695 -36.4974 -36.4974 -36.4943 -36.4943 -36.4884 -36.4884 -36.4853 -36.4853 -17.7646 -17.7646 -17.7541 -17.7541 -17.7323 -17.7323 -17.7183 -17.7183 -17.3904 -17.3904 -17.3895 -17.3895 -17.3852 -17.3852 -17.3689 -17.3689 -17.3589 -17.3589 -17.3405 -17.3405 -17.3364 -17.3364 -17.3314 -17.3314 -0.5521 -0.5521 0.5782 0.5782 1.3622 1.3622 3.7101 3.7101 3.9474 3.9474 3.9515 3.9515 4.2847 4.2847 4.6455 4.6455 4.7331 4.7331 4.7410 4.7410 4.9531 4.9531 4.9539 4.9539 5.0619 5.0619 5.0672 5.0672 5.1773 5.1773 5.1787 5.1787 5.4374 5.4374 5.8708 5.8708 6.1579 6.1579 6.1687 6.1687 6.5680 6.5680 6.8220 6.8220 7.8202 7.8202 7.8358 7.8386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2055 ( 17825 PWs) bands (ev): -70.5793 -70.5793 -70.5793 -70.5793 -70.5774 -70.5774 -70.5774 -70.5774 -70.5774 -70.5774 -70.5774 -70.5774 -70.5199 -70.5199 -70.5198 -70.5198 -37.5205 -37.5205 -37.5205 -37.5205 -37.5199 -37.5199 -37.5199 -37.5199 -37.5118 -37.5118 -37.5116 -37.5116 -37.4586 -37.4586 -37.4583 -37.4583 -37.2411 -37.2411 -37.2411 -37.2411 -37.2365 -37.2365 -37.2364 -37.2364 -37.2281 -37.2281 -37.2278 -37.2278 -37.2254 -37.2254 -37.2249 -37.2249 -37.2224 -37.2224 -37.2224 -37.2224 -37.2219 -37.2219 -37.2219 -37.2219 -37.1703 -37.1703 -37.1701 -37.1701 -37.1700 -37.1700 -37.1697 -37.1697 -36.4968 -36.4968 -36.4953 -36.4953 -36.4874 -36.4874 -36.4859 -36.4859 -17.7626 -17.7626 -17.7576 -17.7576 -17.7279 -17.7279 -17.7211 -17.7211 -17.3892 -17.3892 -17.3866 -17.3866 -17.3860 -17.3860 -17.3770 -17.3770 -17.3513 -17.3513 -17.3435 -17.3435 -17.3350 -17.3350 -17.3325 -17.3325 -0.3888 -0.3888 0.0794 0.0794 2.1316 2.1316 3.3296 3.3296 4.0459 4.0459 4.0727 4.0727 4.0765 4.0765 4.2039 4.2039 4.4273 4.4273 4.4307 4.4307 4.9034 4.9034 4.9122 4.9122 4.9327 4.9327 4.9367 4.9367 5.6752 5.6752 5.7261 5.7261 5.7266 5.7266 5.8632 5.8632 6.0945 6.0945 6.1000 6.1000 7.0846 7.0846 7.2753 7.2753 7.7382 7.7382 7.7501 7.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 17845 PWs) bands (ev): -70.5791 -70.5791 -70.5791 -70.5791 -70.5776 -70.5776 -70.5776 -70.5776 -70.5774 -70.5774 -70.5774 -70.5774 -70.5199 -70.5199 -70.5198 -70.5198 -37.5202 -37.5202 -37.5201 -37.5201 -37.5190 -37.5190 -37.5190 -37.5190 -37.5129 -37.5129 -37.5125 -37.5125 -37.4588 -37.4588 -37.4582 -37.4582 -37.2397 -37.2397 -37.2397 -37.2397 -37.2354 -37.2354 -37.2353 -37.2353 -37.2278 -37.2278 -37.2275 -37.2275 -37.2261 -37.2261 -37.2254 -37.2254 -37.2240 -37.2240 -37.2239 -37.2239 -37.2229 -37.2229 -37.2227 -37.2227 -37.1704 -37.1704 -37.1703 -37.1703 -37.1699 -37.1699 -37.1695 -37.1695 -36.4962 -36.4962 -36.4931 -36.4931 -36.4895 -36.4895 -36.4864 -36.4864 -17.7609 -17.7609 -17.7501 -17.7501 -17.7369 -17.7369 -17.7235 -17.7235 -17.3917 -17.3917 -17.3865 -17.3865 -17.3841 -17.3841 -17.3639 -17.3639 -17.3613 -17.3613 -17.3413 -17.3413 -17.3377 -17.3377 -17.3333 -17.3333 -0.2379 -0.2379 0.8445 0.8445 1.6621 1.6621 2.2482 2.2482 2.9887 2.9887 3.6285 3.6285 4.0042 4.0042 4.1049 4.1049 4.2323 4.2323 4.5124 4.5124 4.8482 4.8482 5.0504 5.0504 5.4584 5.4584 5.5185 5.5185 5.6186 5.6186 5.8303 5.8303 6.0914 6.0914 6.2653 6.2653 6.3905 6.3905 6.8689 6.8689 7.0503 7.0503 7.4130 7.4130 7.5320 7.5320 7.5386 7.5386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2055 ( 17823 PWs) bands (ev): -70.5791 -70.5791 -70.5791 -70.5791 -70.5776 -70.5776 -70.5776 -70.5776 -70.5774 -70.5774 -70.5774 -70.5774 -70.5199 -70.5199 -70.5198 -70.5198 -37.5202 -37.5202 -37.5201 -37.5201 -37.5190 -37.5190 -37.5190 -37.5190 -37.5128 -37.5128 -37.5126 -37.5126 -37.4586 -37.4586 -37.4583 -37.4583 -37.2397 -37.2397 -37.2397 -37.2397 -37.2354 -37.2354 -37.2353 -37.2353 -37.2277 -37.2277 -37.2275 -37.2275 -37.2260 -37.2260 -37.2256 -37.2256 -37.2240 -37.2240 -37.2240 -37.2240 -37.2228 -37.2228 -37.2227 -37.2227 -37.1703 -37.1703 -37.1701 -37.1701 -37.1700 -37.1700 -37.1697 -37.1697 -36.4957 -36.4957 -36.4942 -36.4942 -36.4884 -36.4884 -36.4870 -36.4870 -17.7590 -17.7590 -17.7541 -17.7541 -17.7322 -17.7322 -17.7260 -17.7260 -17.3908 -17.3908 -17.3881 -17.3881 -17.3806 -17.3806 -17.3725 -17.3725 -17.3528 -17.3528 -17.3448 -17.3448 -17.3362 -17.3362 -17.3340 -17.3340 -0.0790 -0.0790 0.3743 0.3743 2.2979 2.2979 2.4391 2.4391 2.7793 2.7793 3.6505 3.6505 3.7304 3.7304 3.9653 3.9653 4.0043 4.0043 4.3226 4.3226 4.7907 4.7907 5.3251 5.3251 5.5076 5.5076 5.5247 5.5247 5.6912 5.6912 6.0406 6.0406 6.1017 6.1017 6.2237 6.2237 6.4302 6.4302 6.5911 6.5911 7.0469 7.0469 7.4711 7.4711 7.6360 7.6360 7.7344 7.7344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2625 0.2625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 17796 PWs) bands (ev): -70.5787 -70.5787 -70.5787 -70.5787 -70.5780 -70.5780 -70.5780 -70.5780 -70.5774 -70.5774 -70.5774 -70.5774 -70.5199 -70.5199 -70.5198 -70.5198 -37.5201 -37.5201 -37.5201 -37.5201 -37.5175 -37.5175 -37.5172 -37.5172 -37.5144 -37.5144 -37.5141 -37.5141 -37.4587 -37.4587 -37.4582 -37.4582 -37.2384 -37.2384 -37.2383 -37.2383 -37.2328 -37.2328 -37.2325 -37.2325 -37.2284 -37.2284 -37.2284 -37.2284 -37.2270 -37.2270 -37.2264 -37.2264 -37.2261 -37.2261 -37.2257 -37.2257 -37.2234 -37.2234 -37.2230 -37.2230 -37.1704 -37.1704 -37.1702 -37.1702 -37.1699 -37.1699 -37.1696 -37.1696 -36.4943 -36.4943 -36.4913 -36.4913 -36.4913 -36.4913 -36.4883 -36.4883 -17.7547 -17.7547 -17.7441 -17.7441 -17.7433 -17.7433 -17.7314 -17.7314 -17.3939 -17.3939 -17.3838 -17.3838 -17.3796 -17.3796 -17.3655 -17.3655 -17.3573 -17.3573 -17.3428 -17.3428 -17.3423 -17.3423 -17.3333 -17.3333 0.4262 0.4262 1.0310 1.0310 1.5253 1.5253 1.9521 1.9521 2.2042 2.2042 3.1930 3.1930 3.4389 3.4389 3.5506 3.5506 3.9785 3.9785 4.3744 4.3744 5.0382 5.0382 5.1162 5.1162 5.3281 5.3281 6.0055 6.0055 6.1117 6.1117 6.2920 6.2920 6.3089 6.3089 6.8688 6.8688 6.9407 6.9407 6.9636 6.9636 7.0574 7.0574 7.1112 7.1112 7.4096 7.4096 7.4924 7.4924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2229 0.2229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2055 ( 17784 PWs) bands (ev): -70.5787 -70.5787 -70.5787 -70.5787 -70.5780 -70.5780 -70.5780 -70.5780 -70.5774 -70.5774 -70.5774 -70.5774 -70.5199 -70.5199 -70.5198 -70.5198 -37.5201 -37.5201 -37.5201 -37.5201 -37.5174 -37.5174 -37.5172 -37.5172 -37.5143 -37.5143 -37.5142 -37.5142 -37.4586 -37.4586 -37.4583 -37.4583 -37.2384 -37.2384 -37.2383 -37.2383 -37.2328 -37.2328 -37.2326 -37.2326 -37.2284 -37.2284 -37.2284 -37.2284 -37.2269 -37.2269 -37.2266 -37.2266 -37.2260 -37.2260 -37.2258 -37.2258 -37.2233 -37.2233 -37.2231 -37.2231 -37.1703 -37.1703 -37.1701 -37.1701 -37.1700 -37.1700 -37.1697 -37.1697 -36.4939 -36.4939 -36.4928 -36.4928 -36.4898 -36.4898 -36.4887 -36.4887 -17.7533 -17.7533 -17.7493 -17.7493 -17.7377 -17.7377 -17.7332 -17.7332 -17.3925 -17.3925 -17.3884 -17.3884 -17.3743 -17.3743 -17.3679 -17.3679 -17.3549 -17.3549 -17.3486 -17.3486 -17.3376 -17.3376 -17.3343 -17.3343 0.5711 0.5711 0.9566 0.9566 1.2830 1.2830 1.6381 1.6381 2.9311 2.9311 3.3716 3.3716 3.5332 3.5332 3.7828 3.7828 3.9215 3.9215 4.0745 4.0745 4.2301 4.2301 5.0870 5.0870 5.3908 5.3908 5.8395 5.8395 6.0693 6.0693 6.4708 6.4708 6.6139 6.6139 6.6838 6.6838 6.7201 6.7201 6.7899 6.7899 7.4031 7.4031 7.4730 7.4730 7.5099 7.5099 7.6040 7.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 17794 PWs) bands (ev): -70.5787 -70.5787 -70.5787 -70.5787 -70.5780 -70.5780 -70.5780 -70.5780 -70.5774 -70.5774 -70.5774 -70.5774 -70.5199 -70.5199 -70.5198 -70.5198 -37.5201 -37.5201 -37.5200 -37.5200 -37.5175 -37.5175 -37.5172 -37.5172 -37.5144 -37.5144 -37.5142 -37.5142 -37.4588 -37.4588 -37.4582 -37.4582 -37.2384 -37.2384 -37.2378 -37.2378 -37.2338 -37.2338 -37.2328 -37.2328 -37.2284 -37.2284 -37.2280 -37.2280 -37.2268 -37.2268 -37.2266 -37.2266 -37.2252 -37.2252 -37.2248 -37.2248 -37.2241 -37.2241 -37.2238 -37.2238 -37.1704 -37.1704 -37.1703 -37.1703 -37.1699 -37.1699 -37.1695 -37.1695 -36.4943 -36.4943 -36.4913 -36.4913 -36.4913 -36.4913 -36.4883 -36.4883 -17.7548 -17.7548 -17.7445 -17.7445 -17.7428 -17.7428 -17.7314 -17.7314 -17.3954 -17.3954 -17.3811 -17.3811 -17.3807 -17.3807 -17.3630 -17.3630 -17.3587 -17.3587 -17.3467 -17.3467 -17.3410 -17.3410 -17.3319 -17.3319 0.3248 0.3248 1.3154 1.3154 1.5343 1.5343 1.9922 1.9922 2.1460 2.1460 2.7977 2.7977 3.0546 3.0546 3.5600 3.5600 4.1319 4.1319 5.1380 5.1380 5.2054 5.2054 5.2687 5.2687 5.6526 5.6526 5.9559 5.9559 5.9740 5.9740 6.0982 6.0982 6.2703 6.2703 6.3537 6.3537 6.6106 6.6106 6.7958 6.7958 6.9204 6.9204 7.5045 7.5045 7.5068 7.5068 7.6861 7.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9576 0.9576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2055 ( 17789 PWs) bands (ev): -70.5787 -70.5787 -70.5787 -70.5787 -70.5780 -70.5780 -70.5780 -70.5780 -70.5774 -70.5774 -70.5774 -70.5774 -70.5199 -70.5199 -70.5198 -70.5198 -37.5201 -37.5201 -37.5200 -37.5200 -37.5174 -37.5174 -37.5173 -37.5173 -37.5143 -37.5143 -37.5142 -37.5142 -37.4586 -37.4586 -37.4583 -37.4583 -37.2384 -37.2384 -37.2379 -37.2379 -37.2338 -37.2338 -37.2328 -37.2328 -37.2284 -37.2284 -37.2280 -37.2280 -37.2268 -37.2268 -37.2266 -37.2266 -37.2251 -37.2251 -37.2249 -37.2249 -37.2241 -37.2241 -37.2239 -37.2239 -37.1703 -37.1703 -37.1701 -37.1701 -37.1700 -37.1700 -37.1697 -37.1697 -36.4939 -36.4939 -36.4928 -36.4928 -36.4898 -36.4898 -36.4887 -36.4887 -17.7533 -17.7533 -17.7493 -17.7493 -17.7377 -17.7377 -17.7331 -17.7331 -17.3956 -17.3956 -17.3815 -17.3815 -17.3798 -17.3798 -17.3638 -17.3638 -17.3574 -17.3574 -17.3468 -17.3468 -17.3421 -17.3421 -17.3314 -17.3314 0.4747 0.4747 0.8996 0.8996 1.6584 1.6584 1.8927 1.8927 2.5465 2.5465 2.7417 2.7417 2.9107 2.9107 4.1257 4.1257 4.1887 4.1887 4.6735 4.6735 5.1754 5.1754 5.2450 5.2450 5.3534 5.3534 5.5785 5.5785 5.6577 5.6577 5.8036 5.8036 6.4775 6.4775 6.7538 6.7538 6.7998 6.7998 6.8938 6.8938 7.3382 7.3382 7.3960 7.3960 7.4446 7.4446 7.7399 7.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9923 0.0428 0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2055 ( 17823 PWs) bands (ev): -70.5791 -70.5791 -70.5791 -70.5791 -70.5776 -70.5776 -70.5776 -70.5776 -70.5774 -70.5774 -70.5774 -70.5774 -70.5199 -70.5199 -70.5198 -70.5198 -37.5202 -37.5202 -37.5201 -37.5201 -37.5190 -37.5190 -37.5190 -37.5190 -37.5128 -37.5128 -37.5126 -37.5126 -37.4586 -37.4586 -37.4583 -37.4583 -37.2397 -37.2397 -37.2397 -37.2397 -37.2354 -37.2354 -37.2353 -37.2353 -37.2277 -37.2277 -37.2275 -37.2275 -37.2260 -37.2260 -37.2256 -37.2256 -37.2240 -37.2240 -37.2240 -37.2240 -37.2228 -37.2228 -37.2227 -37.2227 -37.1703 -37.1703 -37.1701 -37.1701 -37.1700 -37.1700 -37.1697 -37.1697 -36.4957 -36.4957 -36.4942 -36.4942 -36.4884 -36.4884 -36.4870 -36.4870 -17.7590 -17.7590 -17.7541 -17.7541 -17.7322 -17.7322 -17.7260 -17.7260 -17.3908 -17.3908 -17.3882 -17.3882 -17.3806 -17.3806 -17.3725 -17.3725 -17.3528 -17.3528 -17.3448 -17.3448 -17.3362 -17.3362 -17.3340 -17.3340 -0.0790 -0.0790 0.3743 0.3743 2.2979 2.2979 2.4391 2.4391 2.7793 2.7793 3.6505 3.6505 3.7304 3.7304 3.9653 3.9653 4.0043 4.0043 4.3226 4.3226 4.7907 4.7907 5.3251 5.3251 5.5076 5.5076 5.5247 5.5247 5.6912 5.6912 6.0406 6.0406 6.1017 6.1017 6.2237 6.2237 6.4302 6.4302 6.5911 6.5911 7.0469 7.0469 7.4711 7.4711 7.6360 7.6360 7.7344 7.7344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2625 0.2625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3111 ev ! total energy = -1314.12575281 Ry Harris-Foulkes estimate = -1314.12575281 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1037.83349514 Ry hartree contribution = 504.72787402 Ry xc contribution = -188.53363903 Ry ewald contribution = -592.48597747 Ry smearing contrib. (-TS) = -0.00051519 Ry convergence has been achieved in 11 iterations Writing output data file CaMg2.save init_run : 2.34s CPU 2.47s WALL ( 1 calls) electrons : 106.17s CPU 108.14s WALL ( 1 calls) Called by init_run: wfcinit : 1.91s CPU 1.97s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 94.10s CPU 95.04s WALL ( 12 calls) sum_band : 10.79s CPU 11.31s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.12s WALL ( 12 calls) newd : 1.04s CPU 1.53s WALL ( 12 calls) mix_rho : 0.10s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 225 calls) cegterg : 91.50s CPU 92.36s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.67s WALL ( 108 calls) addusdens : 0.62s CPU 1.02s WALL ( 12 calls) Called by *egterg: h_psi : 50.24s CPU 51.14s WALL ( 709 calls) s_psi : 3.25s CPU 3.27s WALL ( 709 calls) g_psi : 0.06s CPU 0.09s WALL ( 592 calls) cdiaghg : 27.46s CPU 27.61s WALL ( 691 calls) cegterg:over : 4.53s CPU 4.48s WALL ( 592 calls) cegterg:upda : 4.00s CPU 3.90s WALL ( 592 calls) cegterg:last : 1.17s CPU 1.15s WALL ( 108 calls) cdiaghg:chol : 1.34s CPU 1.38s WALL ( 691 calls) cdiaghg:inve : 1.10s CPU 1.07s WALL ( 691 calls) cdiaghg:para : 1.96s CPU 2.11s WALL ( 1382 calls) Called by h_psi: h_psi:vloc : 44.02s CPU 44.87s WALL ( 709 calls) h_psi:vnl : 6.13s CPU 6.15s WALL ( 709 calls) add_vuspsi : 2.88s CPU 2.92s WALL ( 709 calls) General routines calbec : 4.38s CPU 4.32s WALL ( 817 calls) fft : 0.33s CPU 0.35s WALL ( 366 calls) ffts : 0.06s CPU 0.05s WALL ( 96 calls) fftw : 49.38s CPU 50.27s WALL ( 206728 calls) interpolate : 0.14s CPU 0.13s WALL ( 96 calls) Parallel routines fft_scatter : 25.75s CPU 26.38s WALL ( 207190 calls) PWSCF : 1m53.63s CPU 1m58.87s WALL This run was terminated on: 5:50:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=