Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:56 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 4283 2040 296 Max 76 46 13 4288 2068 303 Sum 2713 1651 451 154273 73717 10781 bravais-lattice index = 14 lattice parameter (alat) = 10.0660 a.u. unit-cell volume = 1202.8603 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 98.00 number of Kohn-Sham states= 118 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)= 10.066003 celldm(2)= 1.000000 celldm(3)= 1.361800 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 1.361800 ) 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 0.734322 ) 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 0.2447741), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2447741), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2447741), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2447741), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2447741), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.2447741), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.2447741), 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: 154273 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 73717 G-vectors FFT dimensions: ( 50, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 522, 118) NL pseudopotentials 0.99 Mb ( 261, 248) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4288) G-vector shells 0.02 Mb ( 2055) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.76 Mb ( 522, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.89 Mb ( 248, 2, 118) 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 97.99606, renormalised to 98.00000 Starting wfc are 130 randomized atomic wfcs total cpu time spent up to now is 4.9 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 = 5.8 total cpu time spent up to now is 13.5 secs total energy = -698.70456022 Ry Harris-Foulkes estimate = -702.06408158 Ry estimated scf accuracy < 4.73706554 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-03, avg # of iterations = 3.7 total cpu time spent up to now is 21.3 secs total energy = -699.75909642 Ry Harris-Foulkes estimate = -701.88544551 Ry estimated scf accuracy < 4.29994846 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 3.0 total cpu time spent up to now is 26.9 secs total energy = -700.27898517 Ry Harris-Foulkes estimate = -700.44559905 Ry estimated scf accuracy < 0.46634194 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 4.2 total cpu time spent up to now is 34.8 secs total energy = -700.70521878 Ry Harris-Foulkes estimate = -700.76189481 Ry estimated scf accuracy < 0.16988855 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 3.0 total cpu time spent up to now is 40.1 secs total energy = -700.70127102 Ry Harris-Foulkes estimate = -700.71829005 Ry estimated scf accuracy < 0.05233128 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-05, avg # of iterations = 3.7 total cpu time spent up to now is 47.1 secs total energy = -700.71583007 Ry Harris-Foulkes estimate = -700.71688905 Ry estimated scf accuracy < 0.00274470 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 7.4 total cpu time spent up to now is 56.2 secs total energy = -700.71642905 Ry Harris-Foulkes estimate = -700.71657793 Ry estimated scf accuracy < 0.00044591 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-07, avg # of iterations = 3.3 total cpu time spent up to now is 62.2 secs total energy = -700.71648205 Ry Harris-Foulkes estimate = -700.71654389 Ry estimated scf accuracy < 0.00014847 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 3.2 total cpu time spent up to now is 68.0 secs total energy = -700.71650397 Ry Harris-Foulkes estimate = -700.71650733 Ry estimated scf accuracy < 0.00000751 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-09, avg # of iterations = 4.1 total cpu time spent up to now is 76.2 secs total energy = -700.71651147 Ry Harris-Foulkes estimate = -700.71651195 Ry estimated scf accuracy < 0.00000175 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 1.0 total cpu time spent up to now is 80.9 secs total energy = -700.71651121 Ry Harris-Foulkes estimate = -700.71651153 Ry estimated scf accuracy < 0.00000072 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 87.7 secs total energy = -700.71651147 Ry Harris-Foulkes estimate = -700.71651148 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-11, avg # of iterations = 3.5 total cpu time spent up to now is 93.5 secs total energy = -700.71651147 Ry Harris-Foulkes estimate = -700.71651148 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 3.0 total cpu time spent up to now is 99.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9249 PWs) bands (ev): -68.4316 -68.4316 -68.4271 -68.4271 -68.4271 -68.4271 -35.3877 -35.3877 -35.3869 -35.3869 -35.3687 -35.3687 -35.1145 -35.1145 -35.1094 -35.1094 -35.0994 -35.0994 -35.0828 -35.0828 -35.0780 -35.0780 -35.0604 -35.0604 -28.1128 -28.1128 -15.8722 -15.8722 -14.1392 -14.1392 -14.1327 -14.1327 -14.0031 -14.0031 -13.8168 -13.8168 -13.5821 -13.5821 -13.2100 -13.2100 -13.2094 -13.2094 -9.3047 -9.3047 -5.5278 -5.5278 -2.3310 -2.3310 -2.3195 -2.3195 -2.0685 -2.0685 -1.6903 -1.6903 -1.6874 -1.6874 -1.4002 -1.4002 -1.0594 -1.0594 -1.0534 -1.0534 -0.5109 -0.5109 0.1883 0.1883 0.1979 0.1979 1.4160 1.4160 1.4393 1.4393 1.4525 1.4525 1.7156 1.7156 1.7177 1.7177 2.0022 2.0022 2.0196 2.0196 2.3326 2.3326 2.4067 2.4067 2.5364 2.5364 2.5422 2.5422 3.2434 3.2434 3.8598 3.8598 3.8834 3.8834 6.7246 6.7246 9.4081 9.4081 11.0392 11.0392 11.6775 11.6775 12.2331 12.2331 12.3667 12.3667 12.3741 12.3741 12.7489 12.7489 12.7653 12.7653 13.2148 13.2148 14.6576 14.6580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2448 ( 9232 PWs) bands (ev): -68.4316 -68.4316 -68.4271 -68.4271 -68.4271 -68.4271 -35.3877 -35.3877 -35.3869 -35.3869 -35.3687 -35.3687 -35.1144 -35.1144 -35.1094 -35.1094 -35.0994 -35.0994 -35.0828 -35.0828 -35.0780 -35.0780 -35.0604 -35.0604 -28.1128 -28.1128 -15.8637 -15.8637 -14.1385 -14.1385 -14.1319 -14.1319 -14.0881 -14.0881 -13.8167 -13.8167 -13.4986 -13.4986 -13.2111 -13.2111 -13.2104 -13.2104 -9.3061 -9.3061 -5.5309 -5.5309 -2.4693 -2.4693 -2.3705 -2.3705 -2.3601 -2.3598 -1.5985 -1.5985 -1.5937 -1.5927 -0.9610 -0.9610 -0.9575 -0.9572 -0.7055 -0.7055 -0.4810 -0.4810 -0.0987 -0.0987 -0.0900 -0.0879 1.0803 1.0803 1.4161 1.4161 1.4347 1.4348 1.8118 1.8118 1.8180 1.8196 2.1095 2.1095 2.1158 2.1180 2.3193 2.3193 2.3601 2.3601 2.4878 2.4905 2.4926 2.4926 3.2438 3.2438 3.8600 3.8600 3.8836 3.8836 6.9030 6.9030 9.4886 9.4886 10.6745 10.6745 11.4837 11.4837 12.3604 12.3604 12.3768 12.3768 12.3845 12.3856 12.7022 12.7022 12.7160 12.7173 13.9453 13.9453 14.6771 14.6772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9213 PWs) bands (ev): -68.4311 -68.4311 -68.4274 -68.4274 -68.4272 -68.4272 -35.3879 -35.3871 -35.3856 -35.3853 -35.3706 -35.3704 -35.1179 -35.1132 -35.1095 -35.1053 -35.0992 -35.0982 -35.0863 -35.0803 -35.0770 -35.0750 -35.0634 -35.0631 -28.1127 -28.1127 -15.7702 -15.7698 -14.4041 -14.4026 -14.1399 -14.1399 -13.9541 -13.9531 -13.7313 -13.7273 -13.5522 -13.5521 -13.2453 -13.2447 -13.2310 -13.2305 -9.3114 -9.3114 -5.2176 -5.2146 -2.3602 -2.3515 -2.3425 -2.3326 -2.1818 -2.1793 -1.7271 -1.7207 -1.6302 -1.6286 -1.3794 -1.3791 -1.0258 -1.0246 -0.9889 -0.9873 -0.6739 -0.6724 0.2089 0.2099 0.3485 0.3540 1.0865 1.0921 1.3557 1.3632 1.4266 1.4276 1.6710 1.6745 1.7978 1.8028 1.9555 1.9635 1.9959 2.0018 2.1721 2.1756 2.2798 2.2824 2.8323 2.8334 2.9134 2.9150 3.0058 3.0080 3.5052 3.5062 3.8080 3.8086 7.0173 7.0184 9.6938 9.6958 11.4089 11.4100 11.9634 11.9703 12.1763 12.1775 12.2363 12.2383 12.3640 12.3661 12.9553 12.9608 13.2135 13.2184 13.3153 13.3164 14.2619 14.2629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2448 ( 9232 PWs) bands (ev): -68.4311 -68.4311 -68.4274 -68.4274 -68.4272 -68.4272 -35.3879 -35.3871 -35.3857 -35.3853 -35.3706 -35.3704 -35.1179 -35.1132 -35.1095 -35.1053 -35.0993 -35.0982 -35.0864 -35.0803 -35.0770 -35.0750 -35.0634 -35.0631 -28.1127 -28.1127 -15.7619 -15.7615 -14.4000 -14.3984 -14.1392 -14.1391 -14.0348 -14.0340 -13.7423 -13.7385 -13.4747 -13.4745 -13.2400 -13.2395 -13.2294 -13.2289 -9.3123 -9.3123 -5.2206 -5.2176 -2.4692 -2.4679 -2.3716 -2.3703 -2.3202 -2.3189 -1.8036 -1.7993 -1.5648 -1.5638 -1.0771 -1.0756 -0.9799 -0.9782 -0.6663 -0.6652 -0.5294 -0.5272 -0.0299 -0.0286 0.1146 0.1209 1.0105 1.0129 1.1342 1.1394 1.4134 1.4144 1.7114 1.7142 1.8290 1.8318 1.9965 2.0012 2.0520 2.0539 2.2220 2.2240 2.3127 2.3163 2.8119 2.8142 2.8932 2.8942 3.0037 3.0055 3.5320 3.5325 3.8084 3.8088 7.1204 7.1212 9.8012 9.8022 11.0224 11.0226 11.8567 11.8591 12.0745 12.0782 12.2491 12.2525 12.4492 12.4536 12.8608 12.8642 13.1772 13.1796 13.9822 13.9832 14.5011 14.5017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9200 PWs) bands (ev): -68.4300 -68.4300 -68.4283 -68.4283 -68.4275 -68.4275 -35.3870 -35.3866 -35.3819 -35.3816 -35.3752 -35.3749 -35.1181 -35.1159 -35.1066 -35.1020 -35.0988 -35.0968 -35.0863 -35.0820 -35.0748 -35.0705 -35.0692 -35.0670 -28.1124 -28.1124 -15.5164 -15.5161 -14.8239 -14.8235 -14.1464 -14.1463 -13.8465 -13.8448 -13.7116 -13.7085 -13.4684 -13.4680 -13.3476 -13.3469 -13.2592 -13.2590 -9.3225 -9.3225 -4.5207 -4.5176 -2.8187 -2.8171 -2.4057 -2.4057 -2.1978 -2.1977 -1.5865 -1.5831 -1.4415 -1.4400 -1.3959 -1.3946 -1.0693 -1.0684 -0.9480 -0.9450 -0.8665 -0.8646 0.2389 0.2393 0.3385 0.3406 0.8661 0.8690 1.2394 1.2422 1.4352 1.4358 1.6075 1.6092 1.8427 1.8431 1.9139 1.9152 1.9647 1.9660 2.1411 2.1433 2.3457 2.3477 2.6191 2.6201 2.8168 2.8180 3.2638 3.2652 3.3513 3.3519 3.6062 3.6070 7.3994 7.4000 10.3414 10.3435 11.6465 11.6470 11.9460 11.9480 12.2467 12.2476 12.3995 12.4116 12.5389 12.5488 13.1041 13.1059 13.4304 13.4331 13.9216 13.9266 14.0235 14.0250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2448 ( 9213 PWs) bands (ev): -68.4300 -68.4300 -68.4283 -68.4283 -68.4275 -68.4275 -35.3870 -35.3866 -35.3819 -35.3816 -35.3752 -35.3749 -35.1182 -35.1159 -35.1066 -35.1020 -35.0988 -35.0968 -35.0863 -35.0820 -35.0748 -35.0706 -35.0692 -35.0670 -28.1124 -28.1124 -15.5089 -15.5086 -14.8176 -14.8172 -14.1454 -14.1454 -13.9125 -13.9112 -13.7470 -13.7442 -13.4126 -13.4123 -13.3157 -13.3154 -13.2550 -13.2548 -9.3224 -9.3224 -4.5237 -4.5206 -2.8380 -2.8365 -2.3871 -2.3869 -2.1998 -2.1990 -1.8524 -1.8501 -1.4605 -1.4596 -1.4001 -1.3983 -1.1025 -1.1014 -0.6685 -0.6683 -0.4171 -0.4166 0.0647 0.0676 0.2625 0.2668 0.7830 0.7844 0.9606 0.9637 1.3818 1.3827 1.6526 1.6540 1.8211 1.8225 1.8976 1.9003 1.9747 1.9776 2.2842 2.2851 2.3905 2.3946 2.6191 2.6223 2.8933 2.8941 3.2552 3.2565 3.3522 3.3527 3.6056 3.6062 7.4144 7.4148 10.4458 10.4470 11.5762 11.5773 11.7543 11.7570 12.0065 12.0094 12.3559 12.3589 12.5035 12.5062 13.1817 13.1862 13.7052 13.7074 13.8940 13.8989 14.2475 14.2501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9206 PWs) bands (ev): -68.4303 -68.4303 -68.4278 -68.4278 -68.4276 -68.4276 -35.3868 -35.3858 -35.3840 -35.3831 -35.3738 -35.3736 -35.1183 -35.1138 -35.1096 -35.1013 -35.0988 -35.0977 -35.0867 -35.0802 -35.0770 -35.0713 -35.0667 -35.0667 -28.1125 -28.1125 -15.5819 -15.5815 -14.7299 -14.7292 -14.1467 -14.1467 -13.8738 -13.8719 -13.7057 -13.7018 -13.4951 -13.4947 -13.2864 -13.2861 -13.2836 -13.2833 -9.3205 -9.3205 -4.6822 -4.6780 -2.7007 -2.6991 -2.3406 -2.3404 -2.2582 -2.2581 -1.6540 -1.6499 -1.4600 -1.4589 -1.3796 -1.3796 -1.0576 -1.0569 -0.9600 -0.9599 -0.7965 -0.7963 0.0699 0.0704 0.6163 0.6240 0.7963 0.7979 1.2290 1.2347 1.4742 1.4765 1.6391 1.6399 1.8822 1.8871 1.8907 1.8949 1.9772 1.9776 2.1314 2.1337 2.2495 2.2531 2.6298 2.6319 2.9690 2.9706 3.2117 3.2139 3.2337 3.2343 3.7118 3.7118 7.3264 7.3273 10.2033 10.2060 11.7357 11.7371 11.9290 11.9311 12.2596 12.2726 12.4027 12.4118 12.4561 12.4587 13.0880 13.0884 13.2511 13.2520 13.6477 13.6534 14.1147 14.1193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2448 ( 9207 PWs) bands (ev): -68.4303 -68.4303 -68.4278 -68.4278 -68.4276 -68.4276 -35.3868 -35.3858 -35.3840 -35.3831 -35.3739 -35.3736 -35.1183 -35.1138 -35.1096 -35.1013 -35.0989 -35.0977 -35.0867 -35.0802 -35.0770 -35.0713 -35.0667 -35.0667 -28.1125 -28.1124 -15.5742 -15.5738 -14.7244 -14.7237 -14.1458 -14.1457 -13.9442 -13.9429 -13.7310 -13.7275 -13.4328 -13.4325 -13.2798 -13.2795 -13.2655 -13.2654 -9.3206 -9.3206 -4.6861 -4.6819 -2.7407 -2.7394 -2.3494 -2.3491 -2.2581 -2.2574 -1.9119 -1.9089 -1.4100 -1.4092 -1.2502 -1.2502 -1.1564 -1.1563 -0.6051 -0.6040 -0.4885 -0.4881 -0.1287 -0.1260 0.4237 0.4320 0.7951 0.7972 0.9887 0.9945 1.4606 1.4630 1.6802 1.6805 1.8402 1.8410 1.9268 1.9311 1.9811 1.9821 2.2176 2.2193 2.2885 2.2941 2.6246 2.6285 3.0202 3.0214 3.2053 3.2079 3.2309 3.2314 3.7124 3.7124 7.3638 7.3644 10.3444 10.3462 11.5049 11.5054 11.8698 11.8742 11.9212 11.9212 12.4444 12.4507 12.5119 12.5190 13.1769 13.1783 13.2600 13.2600 13.9066 13.9092 14.2724 14.2761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9194 PWs) bands (ev): -68.4294 -68.4294 -68.4285 -68.4285 -68.4278 -68.4278 -35.3855 -35.3852 -35.3813 -35.3803 -35.3776 -35.3774 -35.1168 -35.1156 -35.1084 -35.1009 -35.0993 -35.0965 -35.0834 -35.0834 -35.0779 -35.0695 -35.0683 -35.0680 -28.1123 -28.1123 -15.3498 -15.3496 -15.0311 -15.0310 -14.1514 -14.1514 -13.7935 -13.7920 -13.7320 -13.7302 -13.3998 -13.3995 -13.3855 -13.3853 -13.3040 -13.3035 -9.3263 -9.3263 -4.0872 -4.0848 -3.2724 -3.2705 -2.3416 -2.3414 -2.2119 -2.2116 -1.4903 -1.4897 -1.4592 -1.4575 -1.2804 -1.2795 -1.2386 -1.2381 -0.8750 -0.8749 -0.8622 -0.8618 -0.1182 -0.1177 0.6738 0.6754 0.8681 0.8745 1.1293 1.1360 1.5469 1.5523 1.7054 1.7103 1.7605 1.7717 1.9517 1.9583 1.9631 1.9671 2.1996 2.2019 2.3110 2.3117 2.3809 2.3810 2.4533 2.4552 3.4631 3.4633 3.5054 3.5059 3.5349 3.5360 7.4818 7.4819 10.7981 10.7988 11.4797 11.4802 11.7711 11.7727 12.3764 12.3816 12.5728 12.5804 12.6379 12.6381 12.9942 12.9942 13.1043 13.1052 14.0530 14.0530 14.1997 14.2073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2448 ( 9202 PWs) bands (ev): -68.4294 -68.4294 -68.4285 -68.4285 -68.4278 -68.4278 -35.3855 -35.3852 -35.3813 -35.3803 -35.3776 -35.3774 -35.1168 -35.1156 -35.1084 -35.1009 -35.0993 -35.0965 -35.0835 -35.0834 -35.0779 -35.0695 -35.0683 -35.0680 -28.1123 -28.1123 -15.3428 -15.3427 -15.0247 -15.0247 -14.1503 -14.1503 -13.8481 -13.8469 -13.7750 -13.7733 -13.3805 -13.3804 -13.3346 -13.3345 -13.2862 -13.2862 -9.3259 -9.3259 -4.0928 -4.0904 -3.2822 -3.2802 -2.3255 -2.3252 -2.1992 -2.1988 -1.7268 -1.7264 -1.5502 -1.5500 -1.2835 -1.2835 -1.2533 -1.2529 -0.5893 -0.5869 -0.4060 -0.4056 -0.2842 -0.2810 0.6011 0.6045 0.7292 0.7343 0.9122 0.9175 1.5449 1.5538 1.7373 1.7420 1.7466 1.7483 1.9555 1.9580 1.9849 1.9875 2.2245 2.2252 2.2833 2.2863 2.4170 2.4170 2.5687 2.5692 3.4646 3.4649 3.5021 3.5029 3.5392 3.5401 7.4896 7.4897 10.9397 10.9402 11.5154 11.5165 11.7363 11.7379 12.1255 12.1276 12.1757 12.1801 12.4547 12.4568 13.3835 13.3837 13.5997 13.6011 13.9899 13.9928 14.3778 14.3781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2448 ( 9207 PWs) bands (ev): -68.4303 -68.4303 -68.4278 -68.4278 -68.4276 -68.4276 -35.3868 -35.3858 -35.3840 -35.3831 -35.3739 -35.3736 -35.1183 -35.1138 -35.1096 -35.1013 -35.0988 -35.0977 -35.0867 -35.0802 -35.0770 -35.0713 -35.0667 -35.0667 -28.1125 -28.1124 -15.5740 -15.5736 -14.7238 -14.7231 -14.1461 -14.1460 -13.9453 -13.9439 -13.7327 -13.7292 -13.4321 -13.4320 -13.2791 -13.2787 -13.2645 -13.2645 -9.3205 -9.3205 -4.6835 -4.6793 -2.7281 -2.7267 -2.2999 -2.2999 -2.2813 -2.2808 -1.9315 -1.9282 -1.4804 -1.4799 -1.2605 -1.2595 -1.1883 -1.1880 -0.5374 -0.5369 -0.4743 -0.4740 -0.0342 -0.0337 0.3773 0.3839 0.7533 0.7545 0.9531 0.9561 1.4497 1.4523 1.6429 1.6452 1.8701 1.8704 1.9104 1.9142 1.9522 1.9534 2.2832 2.2910 2.3255 2.3258 2.6394 2.6433 3.0389 3.0395 3.2074 3.2097 3.2234 3.2238 3.7128 3.7129 7.3516 7.3522 10.2942 10.2957 11.5362 11.5367 11.7428 11.7429 11.9690 11.9720 12.4368 12.4428 12.4664 12.4758 13.2189 13.2190 13.2693 13.2706 13.9768 13.9777 14.3256 14.3305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2448 ( 9202 PWs) bands (ev): -68.4294 -68.4294 -68.4285 -68.4285 -68.4278 -68.4278 -35.3855 -35.3852 -35.3813 -35.3803 -35.3776 -35.3774 -35.1168 -35.1156 -35.1084 -35.1009 -35.0993 -35.0965 -35.0835 -35.0834 -35.0779 -35.0695 -35.0683 -35.0680 -28.1123 -28.1123 -15.3425 -15.3423 -15.0241 -15.0241 -14.1507 -14.1506 -13.8500 -13.8488 -13.7773 -13.7757 -13.3800 -13.3797 -13.3331 -13.3330 -13.2847 -13.2846 -9.3257 -9.3257 -4.0868 -4.0845 -3.2702 -3.2682 -2.2944 -2.2943 -2.1776 -2.1772 -1.7710 -1.7704 -1.6115 -1.6114 -1.3575 -1.3572 -1.2816 -1.2814 -0.4977 -0.4960 -0.3914 -0.3913 -0.1307 -0.1285 0.5017 0.5058 0.7250 0.7281 0.8310 0.8361 1.4945 1.5021 1.7413 1.7480 1.7643 1.7667 1.9153 1.9215 1.9535 1.9554 2.2821 2.2821 2.3292 2.3309 2.4704 2.4712 2.6157 2.6163 3.4657 3.4660 3.5028 3.5034 3.5375 3.5388 7.4719 7.4719 10.8077 10.8079 11.3701 11.3707 11.7714 11.7717 12.2441 12.2452 12.2513 12.2548 12.4022 12.4076 13.4092 13.4095 13.4130 13.4144 14.1995 14.2049 14.4918 14.4980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.2073 ev ! total energy = -700.71651147 Ry Harris-Foulkes estimate = -700.71651147 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -554.08665826 Ry hartree contribution = 312.27778876 Ry xc contribution = -139.23591259 Ry ewald contribution = -319.67172939 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Mg3Si2xH2O3x3.save init_run : 5.65s CPU 3.05s WALL ( 1 calls) electrons : 155.52s CPU 94.75s WALL ( 1 calls) Called by init_run: wfcinit : 4.01s CPU 2.08s WALL ( 1 calls) potinit : 0.42s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 128.99s CPU 80.27s WALL ( 14 calls) sum_band : 22.44s CPU 12.02s WALL ( 14 calls) v_of_rho : 0.21s CPU 0.12s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.21s CPU 0.11s WALL ( 15 calls) newd : 3.74s CPU 2.28s WALL ( 15 calls) mix_rho : 0.18s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.22s WALL ( 348 calls) cegterg : 124.99s CPU 78.19s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.27s CPU 1.12s WALL ( 168 calls) addusdens : 2.13s CPU 1.38s WALL ( 14 calls) Called by *egterg: h_psi : 75.14s CPU 42.07s WALL ( 804 calls) s_psi : 7.75s CPU 4.40s WALL ( 804 calls) g_psi : 0.16s CPU 0.11s WALL ( 624 calls) cdiaghg : 26.55s CPU 21.16s WALL ( 792 calls) cegterg:over : 6.14s CPU 4.23s WALL ( 624 calls) cegterg:upda : 5.77s CPU 3.75s WALL ( 624 calls) cegterg:last : 1.20s CPU 1.12s WALL ( 168 calls) cdiaghg:chol : 1.58s CPU 1.28s WALL ( 792 calls) cdiaghg:inve : 1.06s CPU 0.90s WALL ( 792 calls) cdiaghg:para : 2.01s CPU 1.66s WALL ( 1584 calls) Called by h_psi: h_psi:vloc : 58.06s CPU 32.43s WALL ( 804 calls) h_psi:vnl : 16.80s CPU 9.49s WALL ( 804 calls) add_vuspsi : 8.61s CPU 4.87s WALL ( 804 calls) General routines calbec : 11.67s CPU 6.41s WALL ( 972 calls) fft : 0.58s CPU 0.35s WALL ( 449 calls) ffts : 0.10s CPU 0.04s WALL ( 116 calls) fftw : 65.13s CPU 35.87s WALL ( 255640 calls) interpolate : 0.18s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 27.82s CPU 15.70s WALL ( 256205 calls) PWSCF : 2m45.23s CPU 1m42.62s WALL This run was terminated on: 4: 1:38 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=