Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 9: 5 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 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 55 33 9 4565 2168 305 Max 56 34 10 4574 2194 316 Sum 4009 2431 661 328995 157003 22191 bravais-lattice index = 14 lattice parameter (alat) = 12.2526 a.u. unit-cell volume = 2567.7978 (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)= 12.252605 celldm(2)= 1.000000 celldm(3)= 1.611925 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 1.611925 ) 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 0.620376 ) PseudoPot. # 1 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 PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) Sr 10.00 87.62000 Sr( 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 0.2067921), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2067921), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2067921), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2067921), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2067921), 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: 328995 G-vectors FFT dimensions: ( 80, 80, 125) Smooth grid: 157003 G-vectors FFT dimensions: ( 60, 60, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.23 Mb ( 562, 144) NL pseudopotentials 1.06 Mb ( 281, 248) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4570) G-vector shells 0.02 Mb ( 2278) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.94 Mb ( 562, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.09 Mb ( 248, 2, 144) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 119.96222, renormalised to 120.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 53.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.38E-05, avg # of iterations = 8.2 total cpu time spent up to now is 25.9 secs total energy = -1294.62570793 Ry Harris-Foulkes estimate = -1294.63834371 Ry estimated scf accuracy < 0.04544009 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-05, avg # of iterations = 3.4 total cpu time spent up to now is 33.4 secs total energy = -1294.62953924 Ry Harris-Foulkes estimate = -1294.63767334 Ry estimated scf accuracy < 0.01873827 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 3.2 total cpu time spent up to now is 40.7 secs total energy = -1294.63336779 Ry Harris-Foulkes estimate = -1294.63463626 Ry estimated scf accuracy < 0.00328453 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 3.1 total cpu time spent up to now is 47.8 secs total energy = -1294.63397080 Ry Harris-Foulkes estimate = -1294.63428071 Ry estimated scf accuracy < 0.00070505 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-07, avg # of iterations = 2.4 total cpu time spent up to now is 54.3 secs total energy = -1294.63407651 Ry Harris-Foulkes estimate = -1294.63414975 Ry estimated scf accuracy < 0.00020665 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 3.3 total cpu time spent up to now is 61.0 secs total energy = -1294.63410067 Ry Harris-Foulkes estimate = -1294.63416555 Ry estimated scf accuracy < 0.00036915 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 2.1 total cpu time spent up to now is 67.2 secs total energy = -1294.63413406 Ry Harris-Foulkes estimate = -1294.63413475 Ry estimated scf accuracy < 0.00000228 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 3.8 total cpu time spent up to now is 77.1 secs total energy = -1294.63413595 Ry Harris-Foulkes estimate = -1294.63413597 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.7 total cpu time spent up to now is 84.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19675 PWs) bands (ev): -70.4460 -70.4460 -70.4460 -70.4460 -70.4449 -70.4449 -70.4449 -70.4449 -70.4449 -70.4449 -70.4449 -70.4449 -70.3288 -70.3288 -70.3286 -70.3286 -37.3865 -37.3865 -37.3865 -37.3865 -37.3862 -37.3862 -37.3862 -37.3862 -37.3808 -37.3808 -37.3807 -37.3807 -37.2675 -37.2675 -37.2673 -37.2673 -37.1049 -37.1049 -37.1049 -37.1049 -37.1019 -37.1019 -37.1019 -37.1019 -37.0947 -37.0947 -37.0946 -37.0946 -37.0928 -37.0928 -37.0927 -37.0927 -37.0924 -37.0924 -37.0924 -37.0924 -37.0913 -37.0913 -37.0912 -37.0912 -36.9810 -36.9810 -36.9808 -36.9808 -36.9777 -36.9777 -36.9774 -36.9774 -30.5201 -30.5201 -30.5135 -30.5135 -30.5003 -30.5003 -30.4937 -30.4937 -13.3637 -13.3637 -13.3406 -13.3406 -13.2917 -13.2917 -13.2612 -13.2612 -12.2395 -12.2395 -12.2359 -12.2359 -12.2251 -12.2251 -12.1890 -12.1890 -12.1605 -12.1605 -12.1161 -12.1161 -12.1016 -12.1016 -12.0875 -12.0875 -0.0473 -0.0473 1.0753 1.0753 1.8157 1.8157 3.8981 3.8981 4.0612 4.0612 4.0699 4.0699 4.5356 4.5356 4.8970 4.8970 4.9095 4.9095 4.9651 4.9651 5.0832 5.0832 5.0996 5.0996 5.2068 5.2068 5.2193 5.2193 5.3978 5.3978 5.4359 5.4359 5.7590 5.7590 6.2368 6.2368 6.5185 6.5185 6.5614 6.5614 6.7903 6.7903 7.3078 7.3078 8.1405 8.1405 8.2350 8.2350 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 0.9994 0.9994 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2068 ( 19530 PWs) bands (ev): -70.4460 -70.4460 -70.4460 -70.4460 -70.4449 -70.4449 -70.4449 -70.4449 -70.4449 -70.4449 -70.4449 -70.4449 -70.3288 -70.3288 -70.3286 -70.3286 -37.3865 -37.3865 -37.3865 -37.3865 -37.3862 -37.3862 -37.3862 -37.3862 -37.3807 -37.3807 -37.3807 -37.3807 -37.2675 -37.2675 -37.2673 -37.2673 -37.1049 -37.1049 -37.1048 -37.1048 -37.1019 -37.1019 -37.1019 -37.1019 -37.0946 -37.0946 -37.0945 -37.0945 -37.0928 -37.0928 -37.0927 -37.0927 -37.0924 -37.0924 -37.0924 -37.0924 -37.0912 -37.0912 -37.0912 -37.0912 -36.9810 -36.9810 -36.9808 -36.9808 -36.9776 -36.9776 -36.9774 -36.9774 -30.5188 -30.5188 -30.5156 -30.5156 -30.4981 -30.4981 -30.4950 -30.4950 -13.3593 -13.3593 -13.3484 -13.3484 -13.2821 -13.2821 -13.2674 -13.2674 -12.2361 -12.2361 -12.2290 -12.2290 -12.2277 -12.2277 -12.2069 -12.2069 -12.1432 -12.1432 -12.1237 -12.1237 -12.0978 -12.0978 -12.0908 -12.0908 0.1172 0.1172 0.5834 0.5834 2.5473 2.5473 3.6243 3.6243 4.1769 4.1769 4.1852 4.1852 4.3522 4.3522 4.4770 4.4770 4.5094 4.5094 4.5176 4.5176 5.1430 5.1430 5.1685 5.1685 5.2668 5.2668 5.3106 5.3106 5.7717 5.7717 5.7750 5.7750 5.9421 5.9421 6.1691 6.1691 6.3151 6.3151 6.3370 6.3370 7.3732 7.3732 7.5942 7.5942 8.1137 8.1137 8.1659 8.1659 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 ( 19616 PWs) bands (ev): -70.4459 -70.4459 -70.4458 -70.4458 -70.4450 -70.4450 -70.4450 -70.4450 -70.4449 -70.4449 -70.4449 -70.4449 -70.3288 -70.3288 -70.3286 -70.3286 -37.3863 -37.3863 -37.3863 -37.3863 -37.3856 -37.3856 -37.3856 -37.3856 -37.3815 -37.3815 -37.3814 -37.3814 -37.2675 -37.2675 -37.2673 -37.2673 -37.1040 -37.1040 -37.1039 -37.1039 -37.1012 -37.1012 -37.1012 -37.1012 -37.0944 -37.0944 -37.0943 -37.0943 -37.0940 -37.0940 -37.0939 -37.0939 -37.0929 -37.0929 -37.0928 -37.0928 -37.0916 -37.0916 -37.0916 -37.0916 -36.9810 -36.9810 -36.9808 -36.9808 -36.9776 -36.9776 -36.9774 -36.9774 -30.5176 -30.5176 -30.5110 -30.5110 -30.5028 -30.5028 -30.4962 -30.4962 -13.3554 -13.3554 -13.3318 -13.3318 -13.3018 -13.3018 -13.2727 -13.2727 -12.2428 -12.2428 -12.2305 -12.2305 -12.2241 -12.2241 -12.1734 -12.1734 -12.1678 -12.1678 -12.1167 -12.1167 -12.1052 -12.1052 -12.0933 -12.0933 0.2625 0.2625 1.2994 1.2994 2.1115 2.1115 2.5769 2.5769 3.2296 3.2296 3.9441 3.9441 4.3088 4.3088 4.3711 4.3711 4.4378 4.4378 4.7822 4.7822 5.1410 5.1410 5.3420 5.3420 5.6392 5.6392 5.7518 5.7518 5.9502 5.9502 6.1008 6.1008 6.1315 6.1315 6.4220 6.4220 6.6641 6.6641 7.1279 7.1279 7.3292 7.3292 7.7442 7.7442 7.8080 7.8080 7.8606 7.8606 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 0.2068 ( 19633 PWs) bands (ev): -70.4459 -70.4459 -70.4458 -70.4458 -70.4450 -70.4450 -70.4450 -70.4450 -70.4449 -70.4449 -70.4449 -70.4449 -70.3288 -70.3288 -70.3286 -70.3286 -37.3864 -37.3864 -37.3863 -37.3863 -37.3856 -37.3856 -37.3856 -37.3856 -37.3814 -37.3814 -37.3814 -37.3814 -37.2675 -37.2675 -37.2673 -37.2673 -37.1040 -37.1040 -37.1039 -37.1039 -37.1012 -37.1012 -37.1012 -37.1012 -37.0944 -37.0944 -37.0943 -37.0943 -37.0940 -37.0940 -37.0939 -37.0939 -37.0929 -37.0929 -37.0928 -37.0928 -37.0916 -37.0916 -37.0916 -37.0916 -36.9810 -36.9810 -36.9808 -36.9808 -36.9776 -36.9776 -36.9774 -36.9774 -30.5164 -30.5164 -30.5133 -30.5133 -30.5005 -30.5005 -30.4974 -30.4974 -13.3512 -13.3512 -13.3404 -13.3404 -13.2918 -13.2918 -13.2782 -13.2782 -12.2409 -12.2409 -12.2346 -12.2346 -12.2152 -12.2152 -12.1946 -12.1946 -12.1464 -12.1464 -12.1259 -12.1259 -12.1010 -12.1010 -12.0952 -12.0952 0.4190 0.4190 0.8586 0.8586 2.6466 2.6466 2.7818 2.7818 3.0940 3.0940 3.9492 3.9492 4.0183 4.0183 4.1952 4.1952 4.3333 4.3333 4.6586 4.6586 5.1097 5.1097 5.4701 5.4701 5.6788 5.6788 5.6871 5.6871 5.8887 5.8887 6.2049 6.2049 6.3050 6.3050 6.4732 6.4732 6.6533 6.6533 6.8721 6.8721 7.2766 7.2766 7.7513 7.7513 7.9847 7.9847 8.0885 8.0885 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 0.8857 0.8857 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 ( 19628 PWs) bands (ev): -70.4456 -70.4456 -70.4456 -70.4456 -70.4452 -70.4452 -70.4452 -70.4452 -70.4449 -70.4449 -70.4449 -70.4449 -70.3288 -70.3288 -70.3286 -70.3286 -37.3863 -37.3863 -37.3863 -37.3863 -37.3844 -37.3844 -37.3844 -37.3844 -37.3826 -37.3826 -37.3825 -37.3825 -37.2676 -37.2676 -37.2673 -37.2673 -37.1031 -37.1031 -37.1031 -37.1031 -37.0993 -37.0993 -37.0993 -37.0993 -37.0965 -37.0965 -37.0965 -37.0965 -37.0939 -37.0939 -37.0937 -37.0937 -37.0934 -37.0934 -37.0933 -37.0933 -37.0919 -37.0919 -37.0919 -37.0919 -36.9810 -36.9810 -36.9808 -36.9808 -36.9776 -36.9776 -36.9774 -36.9774 -30.5135 -30.5135 -30.5069 -30.5069 -30.5069 -30.5069 -30.5003 -30.5003 -13.3415 -13.3415 -13.3177 -13.3177 -13.3165 -13.3165 -13.2903 -13.2903 -12.2490 -12.2490 -12.2253 -12.2253 -12.2138 -12.2138 -12.1793 -12.1793 -12.1549 -12.1549 -12.1194 -12.1194 -12.1166 -12.1166 -12.0942 -12.0942 0.8914 0.8914 1.4892 1.4892 1.8558 1.8558 2.3314 2.3314 2.5959 2.5959 3.7142 3.7142 3.8548 3.8548 3.9218 3.9218 4.0676 4.0676 4.7063 4.7063 5.4736 5.4736 5.4781 5.4781 5.4910 5.4910 6.1848 6.1848 6.4114 6.4114 6.4238 6.4238 6.5520 6.5520 7.0494 7.0494 7.0528 7.0528 7.2549 7.2549 7.2886 7.2886 7.3189 7.3189 7.6388 7.6388 7.8076 7.8076 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 0.8571 0.8571 0.8113 0.8113 0.6253 0.6253 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 0.2068 ( 19656 PWs) bands (ev): -70.4456 -70.4456 -70.4456 -70.4456 -70.4452 -70.4452 -70.4452 -70.4452 -70.4449 -70.4449 -70.4449 -70.4449 -70.3288 -70.3288 -70.3286 -70.3286 -37.3863 -37.3863 -37.3863 -37.3863 -37.3844 -37.3844 -37.3844 -37.3844 -37.3826 -37.3826 -37.3826 -37.3826 -37.2675 -37.2675 -37.2673 -37.2673 -37.1031 -37.1031 -37.1031 -37.1031 -37.0993 -37.0993 -37.0993 -37.0993 -37.0965 -37.0965 -37.0965 -37.0965 -37.0938 -37.0938 -37.0938 -37.0938 -37.0934 -37.0934 -37.0934 -37.0934 -37.0919 -37.0919 -37.0919 -37.0919 -36.9810 -36.9810 -36.9808 -36.9808 -36.9776 -36.9776 -36.9774 -36.9774 -30.5126 -30.5126 -30.5102 -30.5102 -30.5036 -30.5036 -30.5012 -30.5012 -13.3383 -13.3383 -13.3294 -13.3294 -13.3041 -13.3041 -13.2941 -13.2941 -12.2458 -12.2458 -12.2359 -12.2359 -12.2010 -12.2010 -12.1846 -12.1846 -12.1497 -12.1497 -12.1337 -12.1337 -12.1050 -12.1050 -12.0967 -12.0967 1.0232 1.0232 1.3783 1.3783 1.7272 1.7272 2.0753 2.0753 3.2143 3.2143 3.6903 3.6903 3.9011 3.9011 4.0065 4.0065 4.2757 4.2757 4.4579 4.4579 4.5745 4.5745 5.5250 5.5250 5.6750 5.6750 6.0673 6.0673 6.1580 6.1580 6.6784 6.6784 6.7795 6.7795 6.8923 6.8923 6.9874 6.9874 7.1032 7.1032 7.6810 7.6810 7.6988 7.6988 7.7534 7.7534 7.8696 7.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1210 0.1210 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 0.4330-0.0000 ( 19685 PWs) bands (ev): -70.4456 -70.4456 -70.4456 -70.4456 -70.4452 -70.4452 -70.4452 -70.4452 -70.4449 -70.4449 -70.4449 -70.4449 -70.3288 -70.3288 -70.3286 -70.3286 -37.3863 -37.3863 -37.3863 -37.3863 -37.3844 -37.3844 -37.3844 -37.3844 -37.3826 -37.3826 -37.3825 -37.3825 -37.2676 -37.2676 -37.2673 -37.2673 -37.1030 -37.1030 -37.1030 -37.1030 -37.0997 -37.0997 -37.0997 -37.0997 -37.0963 -37.0963 -37.0963 -37.0963 -37.0939 -37.0939 -37.0938 -37.0938 -37.0930 -37.0930 -37.0930 -37.0930 -37.0923 -37.0923 -37.0923 -37.0923 -36.9810 -36.9810 -36.9808 -36.9808 -36.9776 -36.9776 -36.9774 -36.9774 -30.5135 -30.5135 -30.5069 -30.5069 -30.5069 -30.5069 -30.5003 -30.5003 -13.3415 -13.3415 -13.3187 -13.3187 -13.3155 -13.3155 -13.2902 -13.2902 -12.2534 -12.2534 -12.2182 -12.2182 -12.2164 -12.2164 -12.1713 -12.1713 -12.1595 -12.1595 -12.1304 -12.1304 -12.1129 -12.1129 -12.0904 -12.0904 0.7971 0.7971 1.6931 1.6931 1.9351 1.9351 2.3711 2.3711 2.5476 2.5476 3.2000 3.2000 3.3741 3.3741 4.0187 4.0187 4.6818 4.6818 5.3307 5.3307 5.4446 5.4446 5.4595 5.4595 5.7560 5.7560 6.1086 6.1086 6.1971 6.1971 6.2766 6.2766 6.4852 6.4852 6.5701 6.5701 6.8731 6.8731 7.1608 7.1608 7.1740 7.1740 7.6681 7.6681 7.8170 7.8170 7.9940 7.9941 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 0.9807 0.9807 0.9441 0.9441 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 0.2068 ( 19674 PWs) bands (ev): -70.4456 -70.4456 -70.4456 -70.4456 -70.4453 -70.4453 -70.4452 -70.4452 -70.4449 -70.4449 -70.4449 -70.4449 -70.3288 -70.3288 -70.3286 -70.3286 -37.3863 -37.3863 -37.3863 -37.3863 -37.3844 -37.3844 -37.3844 -37.3844 -37.3826 -37.3826 -37.3825 -37.3825 -37.2675 -37.2675 -37.2673 -37.2673 -37.1030 -37.1030 -37.1030 -37.1030 -37.0997 -37.0997 -37.0997 -37.0997 -37.0963 -37.0963 -37.0962 -37.0962 -37.0939 -37.0939 -37.0939 -37.0939 -37.0930 -37.0930 -37.0930 -37.0930 -37.0923 -37.0923 -37.0923 -37.0923 -36.9810 -36.9810 -36.9808 -36.9808 -36.9776 -36.9776 -36.9774 -36.9774 -30.5126 -30.5126 -30.5102 -30.5102 -30.5036 -30.5036 -30.5012 -30.5012 -13.3384 -13.3384 -13.3295 -13.3295 -13.3041 -13.3041 -13.2940 -13.2940 -12.2541 -12.2541 -12.2184 -12.2184 -12.2146 -12.2146 -12.1728 -12.1728 -12.1569 -12.1569 -12.1308 -12.1308 -12.1161 -12.1161 -12.0889 -12.0889 0.9371 0.9371 1.3274 1.3274 2.0558 2.0558 2.2786 2.2786 2.9923 2.9923 3.1499 3.1499 3.2280 3.2280 4.3358 4.3358 4.5370 4.5370 5.0980 5.0980 5.3706 5.3706 5.4741 5.4741 5.6587 5.6587 5.7647 5.7647 5.9252 5.9252 6.0735 6.0735 6.6417 6.6417 6.9566 6.9566 7.0910 7.0910 7.1052 7.1052 7.5733 7.5733 7.6902 7.6902 7.7357 7.7357 8.0121 8.0121 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 0.9999 0.9999 0.8523 0.8523 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 0.2887-0.2068 ( 19633 PWs) bands (ev): -70.4459 -70.4459 -70.4458 -70.4458 -70.4450 -70.4450 -70.4450 -70.4450 -70.4449 -70.4449 -70.4449 -70.4449 -70.3288 -70.3288 -70.3286 -70.3286 -37.3864 -37.3864 -37.3863 -37.3863 -37.3856 -37.3856 -37.3856 -37.3856 -37.3814 -37.3814 -37.3814 -37.3814 -37.2675 -37.2675 -37.2673 -37.2673 -37.1040 -37.1040 -37.1039 -37.1039 -37.1012 -37.1012 -37.1012 -37.1012 -37.0944 -37.0944 -37.0943 -37.0943 -37.0940 -37.0940 -37.0939 -37.0939 -37.0929 -37.0929 -37.0928 -37.0928 -37.0916 -37.0916 -37.0916 -37.0916 -36.9810 -36.9810 -36.9808 -36.9808 -36.9776 -36.9776 -36.9774 -36.9774 -30.5164 -30.5164 -30.5133 -30.5133 -30.5005 -30.5005 -30.4974 -30.4974 -13.3512 -13.3512 -13.3404 -13.3404 -13.2918 -13.2918 -13.2782 -13.2782 -12.2409 -12.2409 -12.2346 -12.2346 -12.2151 -12.2151 -12.1947 -12.1947 -12.1464 -12.1464 -12.1259 -12.1259 -12.1010 -12.1010 -12.0952 -12.0952 0.4190 0.4190 0.8586 0.8586 2.6466 2.6466 2.7818 2.7818 3.0940 3.0940 3.9492 3.9492 4.0183 4.0183 4.1952 4.1952 4.3333 4.3333 4.6586 4.6586 5.1097 5.1097 5.4701 5.4701 5.6787 5.6787 5.6871 5.6871 5.8887 5.8887 6.2049 6.2049 6.3050 6.3050 6.4732 6.4732 6.6533 6.6533 6.8721 6.8721 7.2766 7.2766 7.7513 7.7513 7.9847 7.9847 8.0884 8.0884 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 0.8858 0.8858 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 5.4980 ev ! total energy = -1294.63413597 Ry Harris-Foulkes estimate = -1294.63413597 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -995.83294419 Ry hartree contribution = 487.56735633 Ry xc contribution = -213.44683138 Ry ewald contribution = -572.92096195 Ry smearing contrib. (-TS) = -0.00075479 Ry convergence has been achieved in 9 iterations Writing output data file SrMg2.save init_run : 2.49s CPU 2.61s WALL ( 1 calls) electrons : 78.36s CPU 79.98s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 2.07s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 67.64s CPU 68.29s WALL ( 10 calls) sum_band : 9.61s CPU 10.11s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.11s WALL ( 10 calls) newd : 0.93s CPU 1.37s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 189 calls) cegterg : 65.47s CPU 66.04s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.54s WALL ( 90 calls) addusdens : 0.68s CPU 1.05s WALL ( 10 calls) Called by *egterg: h_psi : 40.86s CPU 41.49s WALL ( 457 calls) s_psi : 2.71s CPU 2.67s WALL ( 457 calls) g_psi : 0.07s CPU 0.07s WALL ( 358 calls) cdiaghg : 14.90s CPU 14.91s WALL ( 439 calls) cegterg:over : 3.10s CPU 3.13s WALL ( 358 calls) cegterg:upda : 2.51s CPU 2.48s WALL ( 358 calls) cegterg:last : 0.97s CPU 0.97s WALL ( 90 calls) cdiaghg:chol : 0.70s CPU 0.72s WALL ( 439 calls) cdiaghg:inve : 0.58s CPU 0.56s WALL ( 439 calls) cdiaghg:para : 1.10s CPU 1.11s WALL ( 878 calls) Called by h_psi: h_psi:vloc : 35.72s CPU 36.31s WALL ( 457 calls) h_psi:vnl : 5.02s CPU 5.04s WALL ( 457 calls) add_vuspsi : 2.34s CPU 2.34s WALL ( 457 calls) General routines calbec : 3.64s CPU 3.69s WALL ( 547 calls) fft : 0.40s CPU 0.40s WALL ( 304 calls) ffts : 0.05s CPU 0.05s WALL ( 80 calls) fftw : 40.60s CPU 41.14s WALL ( 160592 calls) interpolate : 0.12s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 22.32s CPU 22.32s WALL ( 160976 calls) PWSCF : 1m26.55s CPU 1m29.46s WALL This run was terminated on: 7:10:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=