Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 3 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 45 12 4299 2050 296 Max 76 46 13 4306 2072 303 Sum 2713 1651 451 154897 74149 10781 bravais-lattice index = 14 lattice parameter (alat) = 10.0874 a.u. unit-cell volume = 1208.4854 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 10.087357 celldm(2)= 1.000000 celldm(3)= 1.359498 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 1.359498 ) 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 0.735566 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) Si 4.00 28.08550 Si( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( -1 -1 0 ) ( 0 1 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 -6 -5 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 5 -4 6 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2451886), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2451886), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2451886), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2451886), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2451886), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.2451886), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.2451886), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 154897 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 74149 G-vectors FFT dimensions: ( 50, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 524, 116) NL pseudopotentials 0.98 Mb ( 262, 244) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4301) G-vector shells 0.02 Mb ( 2050) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.71 Mb ( 524, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.86 Mb ( 244, 2, 116) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 95.99608, renormalised to 96.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 13.3 secs total energy = -698.76991232 Ry Harris-Foulkes estimate = -701.86562806 Ry estimated scf accuracy < 4.30953234 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-03, avg # of iterations = 3.8 total cpu time spent up to now is 21.3 secs total energy = -699.93829791 Ry Harris-Foulkes estimate = -701.82560475 Ry estimated scf accuracy < 3.84462346 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-03, avg # of iterations = 2.2 total cpu time spent up to now is 26.1 secs total energy = -700.10583102 Ry Harris-Foulkes estimate = -700.32403212 Ry estimated scf accuracy < 0.43315220 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-04, avg # of iterations = 4.3 total cpu time spent up to now is 34.7 secs total energy = -700.70565033 Ry Harris-Foulkes estimate = -700.91254290 Ry estimated scf accuracy < 0.58776799 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-04, avg # of iterations = 1.2 total cpu time spent up to now is 39.6 secs total energy = -700.65952092 Ry Harris-Foulkes estimate = -700.72861230 Ry estimated scf accuracy < 0.18607201 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 3.2 total cpu time spent up to now is 45.7 secs total energy = -700.73376434 Ry Harris-Foulkes estimate = -700.73670016 Ry estimated scf accuracy < 0.00431650 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-06, avg # of iterations = 6.4 total cpu time spent up to now is 56.3 secs total energy = -700.73718001 Ry Harris-Foulkes estimate = -700.73813830 Ry estimated scf accuracy < 0.00443154 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-06, avg # of iterations = 1.0 total cpu time spent up to now is 60.9 secs total energy = -700.73642255 Ry Harris-Foulkes estimate = -700.73728382 Ry estimated scf accuracy < 0.00226773 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 3.0 total cpu time spent up to now is 67.0 secs total energy = -700.73687600 Ry Harris-Foulkes estimate = -700.73688832 Ry estimated scf accuracy < 0.00003294 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 4.2 total cpu time spent up to now is 74.9 secs total energy = -700.73689461 Ry Harris-Foulkes estimate = -700.73689476 Ry estimated scf accuracy < 0.00000206 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 80.2 secs total energy = -700.73689441 Ry Harris-Foulkes estimate = -700.73689480 Ry estimated scf accuracy < 0.00000188 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 3.7 total cpu time spent up to now is 86.3 secs total energy = -700.73689399 Ry Harris-Foulkes estimate = -700.73689472 Ry estimated scf accuracy < 0.00000153 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 3.9 total cpu time spent up to now is 92.5 secs total energy = -700.73689422 Ry Harris-Foulkes estimate = -700.73689431 Ry estimated scf accuracy < 0.00000023 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 3.5 total cpu time spent up to now is 98.7 secs total energy = -700.73689426 Ry Harris-Foulkes estimate = -700.73689427 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 3.9 total cpu time spent up to now is 104.9 secs total energy = -700.73689426 Ry Harris-Foulkes estimate = -700.73689427 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 3.4 total cpu time spent up to now is 110.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9285 PWs) bands (ev): -68.1305 -68.1305 -68.1263 -68.1263 -68.1263 -68.1263 -35.0867 -35.0867 -35.0852 -35.0852 -35.0681 -35.0681 -34.8057 -34.8057 -34.8030 -34.8030 -34.7956 -34.7956 -34.7924 -34.7924 -34.7882 -34.7882 -34.7679 -34.7679 -16.5018 -16.5018 -15.9976 -15.9976 -14.8312 -14.8312 -14.8243 -14.8243 -14.3844 -14.3844 -13.8928 -13.8928 -13.8922 -13.8922 -13.6888 -13.6888 -13.6369 -13.6369 -6.1798 -6.1798 -3.0102 -3.0102 -2.5541 -2.5541 -2.5517 -2.5517 -1.8381 -1.8381 -1.6247 -1.6247 -1.6241 -1.6241 -1.4468 -1.4468 -0.4907 -0.4907 -0.0455 -0.0455 -0.0368 -0.0368 0.5085 0.5085 0.5266 0.5266 1.1917 1.1917 1.1938 1.1938 1.2446 1.2446 1.7003 1.7003 1.7092 1.7092 2.0135 2.0135 2.0490 2.0490 2.2920 2.2920 2.2936 2.2936 2.4797 2.4797 2.7279 2.7279 2.7494 2.7494 3.4963 3.4963 3.5204 3.5204 8.1311 8.1311 10.7429 10.7429 11.3086 11.3086 11.8858 11.8858 12.4693 12.4693 12.4766 12.4766 12.4877 12.4877 13.2230 13.2230 13.2312 13.2312 14.7623 14.7625 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 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 0.0000 0.2452 ( 9256 PWs) bands (ev): -68.1305 -68.1305 -68.1263 -68.1263 -68.1263 -68.1263 -35.0867 -35.0867 -35.0851 -35.0851 -35.0681 -35.0681 -34.8056 -34.8056 -34.8029 -34.8029 -34.7956 -34.7956 -34.7924 -34.7924 -34.7882 -34.7882 -34.7680 -34.7680 -16.4934 -16.4934 -16.0036 -16.0036 -14.8307 -14.8307 -14.8238 -14.8238 -14.4232 -14.4232 -13.8936 -13.8936 -13.8929 -13.8929 -13.6467 -13.6467 -13.6368 -13.6368 -6.1824 -6.1824 -3.1792 -3.1792 -2.5660 -2.5660 -2.5639 -2.5637 -1.9705 -1.9705 -1.5309 -1.5298 -1.5294 -1.5294 -0.8543 -0.8543 -0.4571 -0.4571 -0.2350 -0.2350 -0.2273 -0.2254 0.5508 0.5508 0.5690 0.5694 0.8354 0.8354 1.1470 1.1470 1.1525 1.1535 1.8791 1.8791 1.8801 1.8836 1.9951 1.9951 2.0626 2.0626 2.2341 2.2348 2.2348 2.2370 2.4792 2.4792 2.7239 2.7239 2.7456 2.7457 3.4980 3.4980 3.5221 3.5222 8.5063 8.5063 10.5143 10.5143 10.8708 10.8708 12.0027 12.0027 12.4215 12.4215 12.4389 12.4392 12.7736 12.7736 13.2408 13.2408 13.2496 13.2500 14.8111 14.8117 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 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 0.2309-0.0000 ( 9235 PWs) bands (ev): -68.1300 -68.1300 -68.1266 -68.1266 -68.1265 -68.1265 -35.0860 -35.0854 -35.0848 -35.0840 -35.0703 -35.0697 -34.8083 -34.8052 -34.8036 -34.8017 -34.7939 -34.7935 -34.7925 -34.7885 -34.7881 -34.7869 -34.7715 -34.7714 -16.3975 -16.3969 -15.9951 -15.9950 -15.0268 -15.0264 -14.8313 -14.8313 -14.3338 -14.3335 -13.9285 -13.9279 -13.9132 -13.9126 -13.6741 -13.6732 -13.6099 -13.6078 -5.8748 -5.8715 -2.9857 -2.9844 -2.7885 -2.7851 -2.4254 -2.4251 -1.8774 -1.8767 -1.6826 -1.6821 -1.6169 -1.6157 -1.3885 -1.3880 -0.7396 -0.7377 -0.1019 -0.0991 0.0291 0.0371 0.3913 0.3943 0.5930 0.5942 1.1619 1.1644 1.2675 1.2717 1.3255 1.3274 1.6882 1.6946 1.7664 1.7747 1.9238 1.9309 2.0535 2.0592 2.2545 2.2579 2.4203 2.4212 2.5151 2.5179 2.6429 2.6459 2.7026 2.7031 3.1531 3.1550 3.4505 3.4513 8.6882 8.6890 11.0886 11.0944 11.5954 11.5961 11.9489 11.9581 12.4429 12.4499 12.6452 12.6531 12.7023 12.7089 13.1068 13.1082 13.4131 13.4153 14.2450 14.2473 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 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 0.2309 0.2452 ( 9257 PWs) bands (ev): -68.1300 -68.1300 -68.1266 -68.1266 -68.1264 -68.1264 -35.0860 -35.0855 -35.0847 -35.0841 -35.0703 -35.0697 -34.8084 -34.8052 -34.8036 -34.8017 -34.7940 -34.7935 -34.7925 -34.7885 -34.7881 -34.7869 -34.7715 -34.7715 -16.3894 -16.3887 -16.0002 -16.0000 -15.0251 -15.0247 -14.8308 -14.8308 -14.3720 -14.3717 -13.9375 -13.9369 -13.9158 -13.9153 -13.6330 -13.6321 -13.6016 -13.5995 -5.8771 -5.8738 -3.1157 -3.1148 -2.7829 -2.7795 -2.4375 -2.4372 -2.0767 -2.0763 -1.6207 -1.6201 -1.4601 -1.4594 -0.8765 -0.8756 -0.6849 -0.6818 -0.3254 -0.3213 -0.0809 -0.0725 0.3601 0.3658 0.6125 0.6137 0.8307 0.8394 1.2551 1.2583 1.3152 1.3192 1.7196 1.7217 1.8503 1.8568 1.9790 1.9856 2.0895 2.0961 2.2705 2.2759 2.4216 2.4225 2.4942 2.4970 2.6235 2.6255 2.6956 2.6967 3.1883 3.1893 3.4510 3.4514 8.9895 8.9910 10.8654 10.8660 11.2069 11.2099 11.9703 11.9796 12.4750 12.4822 12.5622 12.5660 12.9719 12.9758 13.1461 13.1471 13.4401 13.4430 14.3683 14.3706 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 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 0.4619-0.0000 ( 9236 PWs) bands (ev): -68.1288 -68.1288 -68.1275 -68.1275 -68.1267 -68.1267 -35.0850 -35.0845 -35.0812 -35.0801 -35.0753 -35.0744 -34.8090 -34.8080 -34.8007 -34.7978 -34.7951 -34.7926 -34.7904 -34.7875 -34.7847 -34.7820 -34.7787 -34.7781 -16.1379 -16.1372 -15.9984 -15.9983 -15.4105 -15.4098 -14.8372 -14.8372 -14.2030 -14.2026 -14.0407 -14.0402 -13.9403 -13.9400 -13.6403 -13.6390 -13.5931 -13.5912 -5.1851 -5.1817 -3.4640 -3.4615 -2.8495 -2.8493 -2.1852 -2.1848 -1.9439 -1.9434 -1.7747 -1.7744 -1.4869 -1.4855 -1.3375 -1.3371 -1.1086 -1.1085 -0.2089 -0.2083 -0.1138 -0.1112 0.5090 0.5133 0.6801 0.6805 1.0483 1.0521 1.2781 1.2805 1.6206 1.6243 1.6740 1.6782 1.7792 1.7825 1.8494 1.8521 1.8891 1.8929 2.1997 2.2047 2.2372 2.2412 2.3566 2.3596 2.6799 2.6810 2.9435 2.9450 3.0261 3.0271 3.2622 3.2630 9.8777 9.8784 11.0303 11.0308 11.8981 11.8986 12.1913 12.1926 12.5026 12.5079 12.8126 12.8156 12.9728 12.9788 12.9988 12.9996 13.9189 13.9201 14.1036 14.1066 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 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 0.4619 0.2452 ( 9249 PWs) bands (ev): -68.1288 -68.1288 -68.1275 -68.1275 -68.1267 -68.1267 -35.0850 -35.0845 -35.0813 -35.0802 -35.0753 -35.0744 -34.8090 -34.8080 -34.8007 -34.7978 -34.7951 -34.7926 -34.7905 -34.7875 -34.7847 -34.7821 -34.7787 -34.7781 -16.1314 -16.1307 -16.0002 -16.0001 -15.4083 -15.4076 -14.8366 -14.8365 -14.2385 -14.2381 -14.0611 -14.0606 -13.9446 -13.9443 -13.6023 -13.6008 -13.5745 -13.5724 -5.1872 -5.1837 -3.4673 -3.4647 -2.8646 -2.8643 -2.2436 -2.2419 -2.1653 -2.1636 -1.7857 -1.7853 -1.3777 -1.3774 -0.9497 -0.9490 -0.9165 -0.9154 -0.4329 -0.4307 -0.0107 -0.0063 0.2974 0.3020 0.6481 0.6507 0.7098 0.7157 1.3306 1.3320 1.6459 1.6492 1.6796 1.6826 1.7839 1.7887 1.8861 1.8882 1.9732 1.9767 2.2050 2.2070 2.2522 2.2551 2.4629 2.4642 2.7028 2.7030 2.9300 2.9311 3.0230 3.0240 3.2562 3.2568 10.0203 10.0221 11.0175 11.0189 11.6046 11.6055 12.1297 12.1311 12.4073 12.4102 12.7621 12.7666 12.9985 13.0006 13.2991 13.3002 13.9070 13.9105 14.1618 14.1643 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 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 = 0.2000 0.3464-0.0000 ( 9244 PWs) bands (ev): -68.1292 -68.1292 -68.1269 -68.1269 -68.1269 -68.1269 -35.0840 -35.0839 -35.0832 -35.0828 -35.0738 -35.0729 -34.8082 -34.8049 -34.8047 -34.8005 -34.7937 -34.7923 -34.7911 -34.7874 -34.7860 -34.7832 -34.7764 -34.7764 -16.2090 -16.2082 -15.9898 -15.9896 -15.3253 -15.3245 -14.8366 -14.8365 -14.2429 -14.2425 -13.9745 -13.9744 -13.9649 -13.9646 -13.6486 -13.6471 -13.5930 -13.5906 -5.3449 -5.3404 -3.3445 -3.3415 -2.8651 -2.8646 -2.2069 -2.2065 -1.9284 -1.9277 -1.7560 -1.7557 -1.5327 -1.5312 -1.3457 -1.3449 -1.0175 -1.0164 -0.2996 -0.2967 0.2047 0.2112 0.2574 0.2579 0.7414 0.7424 1.0594 1.0648 1.3413 1.3431 1.4095 1.4098 1.7049 1.7088 1.7890 1.7905 1.8325 1.8327 2.0385 2.0395 2.0514 2.0522 2.2797 2.2807 2.5675 2.5676 2.6378 2.6401 2.9109 2.9128 2.9146 2.9154 3.3670 3.3670 9.5548 9.5556 11.4115 11.4151 11.8904 11.8913 11.9614 11.9707 12.3712 12.3723 12.4845 12.4944 13.0275 13.0289 13.3595 13.3613 13.5217 13.5255 13.9834 13.9869 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 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 = 0.2000 0.3464 0.2452 ( 9260 PWs) bands (ev): -68.1292 -68.1292 -68.1269 -68.1269 -68.1269 -68.1269 -35.0840 -35.0839 -35.0832 -35.0828 -35.0738 -35.0730 -34.8082 -34.8049 -34.8047 -34.8005 -34.7937 -34.7924 -34.7911 -34.7874 -34.7860 -34.7832 -34.7765 -34.7765 -16.2016 -16.2007 -15.9934 -15.9932 -15.3222 -15.3214 -14.8363 -14.8362 -14.2793 -14.2788 -13.9951 -13.9949 -13.9681 -13.9678 -13.6096 -13.6081 -13.5750 -13.5726 -5.3458 -5.3413 -3.3521 -3.3491 -2.9003 -2.8993 -2.2133 -2.2132 -2.1809 -2.1802 -1.7678 -1.7677 -1.4044 -1.4039 -0.9158 -0.9141 -0.8742 -0.8721 -0.3322 -0.3292 -0.0054 0.0021 0.1512 0.1536 0.7022 0.7025 0.7183 0.7234 1.3822 1.3825 1.4568 1.4600 1.7043 1.7118 1.7881 1.7885 1.9269 1.9309 2.0576 2.0582 2.0991 2.1026 2.3241 2.3256 2.5707 2.5710 2.7185 2.7195 2.8883 2.8901 2.9169 2.9179 3.3629 3.3630 9.7257 9.7276 11.2822 11.2840 11.5684 11.5685 11.7764 11.7838 12.4544 12.4549 12.5104 12.5195 13.1482 13.1482 13.5101 13.5121 13.5703 13.5724 14.0307 14.0354 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 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 = 0.2000 0.5774-0.0000 ( 9252 PWs) bands (ev): -68.1280 -68.1280 -68.1279 -68.1279 -68.1271 -68.1271 -35.0832 -35.0827 -35.0792 -35.0792 -35.0784 -35.0782 -34.8069 -34.8065 -34.8017 -34.7984 -34.7962 -34.7955 -34.7882 -34.7875 -34.7842 -34.7802 -34.7801 -34.7794 -16.0358 -16.0358 -15.9331 -15.9325 -15.6134 -15.6128 -14.8399 -14.8399 -14.1153 -14.1153 -14.0828 -14.0826 -13.9885 -13.9882 -13.6215 -13.6205 -13.5980 -13.5968 -4.7523 -4.7496 -3.9301 -3.9276 -2.8305 -2.8305 -2.0427 -2.0423 -1.9213 -1.9211 -1.8224 -1.8220 -1.3992 -1.3988 -1.3356 -1.3349 -1.2460 -1.2457 -0.4140 -0.4121 0.1578 0.1587 0.4858 0.4916 0.8611 0.8674 0.8732 0.8767 1.2743 1.2846 1.3620 1.3645 1.6307 1.6349 1.7172 1.7207 1.8732 1.8750 2.0315 2.0347 2.1068 2.1068 2.1988 2.2007 2.3600 2.3615 2.5261 2.5265 3.1174 3.1178 3.1706 3.1706 3.2135 3.2143 10.7290 10.7303 10.7789 10.7789 11.8182 11.8209 12.0007 12.0009 12.4022 12.4049 12.5257 12.5319 13.1604 13.1610 13.2864 13.2870 14.1063 14.1079 14.3658 14.3666 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 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 = 0.2000 0.5774 0.2452 ( 9230 PWs) bands (ev): -68.1280 -68.1280 -68.1279 -68.1279 -68.1271 -68.1271 -35.0831 -35.0826 -35.0792 -35.0792 -35.0784 -35.0782 -34.8068 -34.8064 -34.8017 -34.7984 -34.7962 -34.7954 -34.7882 -34.7875 -34.7842 -34.7802 -34.7801 -34.7794 -16.0351 -16.0350 -15.9288 -15.9282 -15.6103 -15.6097 -14.8398 -14.8398 -14.1524 -14.1523 -14.1031 -14.1029 -13.9967 -13.9963 -13.5861 -13.5851 -13.5724 -13.5711 -4.7517 -4.7490 -3.9260 -3.9234 -2.8161 -2.8161 -2.1948 -2.1939 -2.0332 -2.0326 -1.9365 -1.9365 -1.3612 -1.3610 -0.9648 -0.9636 -0.9494 -0.9493 -0.3871 -0.3842 0.0249 0.0257 0.2726 0.2761 0.5066 0.5117 0.8067 0.8119 1.3038 1.3101 1.4020 1.4033 1.6923 1.6935 1.6985 1.7013 1.9397 1.9406 2.1093 2.1118 2.2043 2.2055 2.2577 2.2592 2.4027 2.4059 2.5256 2.5264 3.1189 3.1191 3.1708 3.1714 3.1980 3.1985 10.7075 10.7097 10.7676 10.7677 11.6270 11.6317 11.9863 11.9873 12.3556 12.3581 12.4201 12.4205 13.3764 13.3786 13.5153 13.5162 14.0911 14.0938 14.3302 14.3327 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 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 =-0.2000-0.3464 0.2452 ( 9260 PWs) bands (ev): -68.1292 -68.1292 -68.1269 -68.1269 -68.1269 -68.1269 -35.0840 -35.0839 -35.0832 -35.0828 -35.0738 -35.0730 -34.8082 -34.8049 -34.8047 -34.8005 -34.7937 -34.7924 -34.7912 -34.7874 -34.7860 -34.7832 -34.7765 -34.7765 -16.2017 -16.2008 -15.9933 -15.9931 -15.3225 -15.3217 -14.8365 -14.8365 -14.2787 -14.2782 -13.9937 -13.9935 -13.9680 -13.9677 -13.6102 -13.6087 -13.5759 -13.5735 -5.3477 -5.3432 -3.3591 -3.3562 -2.9003 -2.8995 -2.2205 -2.2198 -2.1590 -2.1580 -1.7892 -1.7886 -1.3450 -1.3448 -0.9275 -0.9262 -0.8884 -0.8868 -0.5056 -0.5043 0.1674 0.1757 0.1996 0.2017 0.6891 0.6917 0.7604 0.7678 1.3470 1.3482 1.4763 1.4769 1.6949 1.7006 1.7871 1.7873 1.8895 1.8918 2.0225 2.0251 2.1097 2.1120 2.3157 2.3173 2.5741 2.5742 2.6788 2.6805 2.9060 2.9070 2.9078 2.9082 3.3673 3.3673 9.7753 9.7772 11.3059 11.3060 11.5603 11.5635 11.8584 11.8677 12.4526 12.4578 12.5254 12.5284 13.1138 13.1179 13.4951 13.4980 13.6308 13.6323 14.1220 14.1261 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 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 =-0.2000-0.5774 0.2452 ( 9230 PWs) bands (ev): -68.1280 -68.1280 -68.1279 -68.1279 -68.1271 -68.1271 -35.0831 -35.0826 -35.0792 -35.0792 -35.0784 -35.0782 -34.8068 -34.8064 -34.8017 -34.7984 -34.7962 -34.7954 -34.7882 -34.7875 -34.7842 -34.7802 -34.7801 -34.7794 -16.0349 -16.0349 -15.9291 -15.9284 -15.6106 -15.6101 -14.8403 -14.8402 -14.1512 -14.1511 -14.1020 -14.1017 -13.9960 -13.9955 -13.5871 -13.5860 -13.5735 -13.5723 -4.7557 -4.7531 -3.9334 -3.9308 -2.8146 -2.8146 -2.1821 -2.1820 -2.0362 -2.0359 -1.9408 -1.9408 -1.2745 -1.2745 -0.9944 -0.9940 -0.9761 -0.9756 -0.5790 -0.5781 0.1186 0.1194 0.3894 0.3968 0.6265 0.6314 0.8042 0.8107 1.3134 1.3214 1.3785 1.3790 1.6407 1.6437 1.6828 1.6834 1.9823 1.9831 2.0703 2.0733 2.1066 2.1074 2.2418 2.2433 2.3711 2.3744 2.5347 2.5355 3.1201 3.1201 3.1746 3.1749 3.2031 3.2037 10.8214 10.8238 10.8786 10.8787 11.6797 11.6831 11.9038 11.9068 12.2988 12.3003 12.4740 12.4779 13.4940 13.4968 13.5724 13.5747 14.0514 14.0530 14.0624 14.0625 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 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 4.4644 ev ! total energy = -700.73689426 Ry Harris-Foulkes estimate = -700.73689427 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -564.59891442 Ry hartree contribution = 317.12056140 Ry xc contribution = -137.35588279 Ry ewald contribution = -315.90265846 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Mg3Si2H4O9.save init_run : 5.43s CPU 3.10s WALL ( 1 calls) electrons : 172.02s CPU 105.92s WALL ( 1 calls) Called by init_run: wfcinit : 3.88s CPU 2.02s WALL ( 1 calls) potinit : 0.38s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 141.67s CPU 89.33s WALL ( 16 calls) sum_band : 25.52s CPU 13.68s WALL ( 16 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.22s CPU 0.13s WALL ( 17 calls) newd : 4.34s CPU 2.67s WALL ( 17 calls) mix_rho : 0.22s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.27s WALL ( 396 calls) cegterg : 137.09s CPU 86.95s WALL ( 192 calls) Called by sum_band: sum_band:bec : 2.54s CPU 1.29s WALL ( 192 calls) addusdens : 2.51s CPU 1.62s WALL ( 16 calls) Called by *egterg: h_psi : 83.45s CPU 46.85s WALL ( 885 calls) s_psi : 7.94s CPU 4.53s WALL ( 885 calls) g_psi : 0.18s CPU 0.13s WALL ( 681 calls) cdiaghg : 27.62s CPU 22.85s WALL ( 873 calls) cegterg:over : 6.62s CPU 4.83s WALL ( 681 calls) cegterg:upda : 6.30s CPU 4.33s WALL ( 681 calls) cegterg:last : 1.42s CPU 1.27s WALL ( 192 calls) cdiaghg:chol : 1.75s CPU 1.38s WALL ( 873 calls) cdiaghg:inve : 1.23s CPU 1.03s WALL ( 873 calls) cdiaghg:para : 2.19s CPU 1.83s WALL ( 1746 calls) Called by h_psi: h_psi:vloc : 64.71s CPU 36.17s WALL ( 885 calls) h_psi:vnl : 18.42s CPU 10.48s WALL ( 885 calls) add_vuspsi : 9.26s CPU 5.28s WALL ( 885 calls) General routines calbec : 13.09s CPU 7.21s WALL ( 1077 calls) fft : 0.60s CPU 0.31s WALL ( 511 calls) ffts : 0.09s CPU 0.05s WALL ( 132 calls) fftw : 72.60s CPU 40.11s WALL ( 283488 calls) interpolate : 0.23s CPU 0.11s WALL ( 132 calls) Parallel routines fft_scatter : 30.81s CPU 17.59s WALL ( 284131 calls) PWSCF : 3m 1.48s CPU 1m54.42s WALL This run was terminated on: 4: 1:57 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=