Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:45:49 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 25 15 4 725 342 54 Max 26 16 5 730 354 59 Sum 1843 1135 337 52345 25101 4015 bravais-lattice index = 14 lattice parameter (alat) = 8.3381 a.u. unit-cell volume = 409.9117 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 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)= 8.338126 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 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. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 As 5.00 74.92160 As( 1.00) Mg 10.00 24.30500 Mg( 1.00) Ag 11.00 107.86820 Ag( 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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 [0,1,0] 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 [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 52345 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 25101 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 86, 34) NL pseudopotentials 0.04 Mb ( 43, 62) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 726) G-vector shells 0.00 Mb ( 303) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 86, 136) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.06 Mb ( 62, 2, 34) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 25.99845, renormalised to 26.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 8.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.2 total cpu time spent up to now is 21.3 secs total energy = -231.50822874 Ry Harris-Foulkes estimate = -231.53680617 Ry estimated scf accuracy < 0.05489150 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 2.3 total cpu time spent up to now is 28.5 secs total energy = -231.51663282 Ry Harris-Foulkes estimate = -231.52730531 Ry estimated scf accuracy < 0.01825553 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-05, avg # of iterations = 2.0 total cpu time spent up to now is 35.7 secs total energy = -231.52087143 Ry Harris-Foulkes estimate = -231.52286243 Ry estimated scf accuracy < 0.00376856 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 2.0 total cpu time spent up to now is 44.1 secs total energy = -231.52189024 Ry Harris-Foulkes estimate = -231.52228728 Ry estimated scf accuracy < 0.00092608 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-06, avg # of iterations = 2.0 total cpu time spent up to now is 50.6 secs total energy = -231.52206185 Ry Harris-Foulkes estimate = -231.52206019 Ry estimated scf accuracy < 0.00000301 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 3.5 total cpu time spent up to now is 59.5 secs total energy = -231.52206395 Ry Harris-Foulkes estimate = -231.52206396 Ry estimated scf accuracy < 0.00000017 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 65.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3119 PWs) bands (ev): -68.2154 -68.2154 -35.1569 -35.1569 -34.8688 -34.8688 -34.8688 -34.8688 -3.3989 -3.3989 2.1986 2.1986 2.1986 2.1986 2.4893 2.4893 3.1712 3.1712 3.1712 3.1712 7.1000 7.1000 8.6859 8.6859 8.8995 8.8995 8.8995 8.8995 11.8159 11.8159 12.1358 12.1358 12.1358 12.1358 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 0.0011 0.0011 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 0.1750 ( 3131 PWs) bands (ev): -68.2154 -68.2154 -35.1570 -35.1570 -34.8689 -34.8689 -34.8688 -34.8688 -3.2641 -3.2641 2.1695 2.1695 2.2115 2.2460 2.5053 2.5053 3.1435 3.1435 3.1568 3.2079 6.4294 6.4294 8.4342 8.4342 8.5740 8.6119 8.8489 8.8489 12.1034 12.1034 12.2553 12.2553 12.3906 12.3951 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 0.8006 0.1992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3137 PWs) bands (ev): -68.2154 -68.2154 -35.1570 -35.1570 -34.8690 -34.8690 -34.8688 -34.8688 -2.9300 -2.9300 2.1309 2.1309 2.2609 2.3074 2.5984 2.5984 3.0926 3.0926 3.1976 3.2673 4.9551 4.9551 7.8831 7.8831 8.0153 8.0606 8.9701 8.9701 12.1561 12.1561 12.2460 12.2513 12.6561 12.6561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3142 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8691 -34.8691 -34.8688 -34.8688 -2.6217 -2.6217 2.3001 2.3001 2.3034 2.3243 2.6765 2.6765 3.0284 3.0284 3.2869 3.3194 3.7293 3.7293 7.4935 7.4935 7.6421 7.6627 9.0388 9.0388 11.8779 11.8779 11.9113 11.9159 12.8861 12.8861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3131 PWs) bands (ev): -68.2154 -68.2154 -35.1570 -35.1570 -34.8689 -34.8689 -34.8688 -34.8688 -3.2641 -3.2641 2.1695 2.1695 2.2114 2.2460 2.5053 2.5053 3.1435 3.1435 3.1568 3.2079 6.4294 6.4294 8.4342 8.4342 8.5740 8.6119 8.8489 8.8489 12.1034 12.1034 12.2553 12.2553 12.3906 12.3951 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 0.8006 0.1992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3135 PWs) bands (ev): -68.2154 -68.2154 -35.1570 -35.1570 -34.8688 -34.8688 -34.8688 -34.8688 -3.2196 -3.2196 2.1281 2.1281 2.2683 2.2683 2.5190 2.5190 3.1186 3.1186 3.1995 3.1995 6.4898 6.4898 7.9564 7.9564 8.0315 8.0315 9.5435 9.5435 11.2230 11.2230 12.8545 12.8545 12.9681 12.9681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3127 PWs) bands (ev): -68.2153 -68.2153 -35.1570 -35.1570 -34.8689 -34.8689 -34.8688 -34.8688 -2.9525 -2.9513 2.0660 2.0807 2.3210 2.3497 2.6047 2.6102 3.0606 3.0975 3.2047 3.2590 5.4670 5.4907 7.2884 7.3542 7.4144 7.4398 9.7138 9.7835 11.3305 11.3893 12.3829 12.4406 13.1686 13.1769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3125 PWs) bands (ev): -68.2153 -68.2153 -35.1570 -35.1570 -34.8690 -34.8690 -34.8688 -34.8688 -2.6307 -2.6275 2.1745 2.1909 2.3850 2.3966 2.7007 2.7198 3.0191 3.1196 3.2649 3.3200 4.1049 4.1123 6.7014 6.7586 7.1076 7.1078 9.8306 9.8630 11.4252 11.4471 12.6941 12.6942 13.1585 13.1847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3146 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8691 -34.8691 -34.8689 -34.8689 -2.5213 -2.5172 2.3052 2.3062 2.4133 2.5385 2.7414 2.7561 2.9348 3.0710 3.3258 3.3612 3.5597 3.5702 6.3402 6.3698 7.2478 7.2696 9.9230 9.9301 11.3631 11.3657 12.3170 12.3219 13.9369 13.9447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3123 PWs) bands (ev): -68.2153 -68.2153 -35.1570 -35.1570 -34.8690 -34.8690 -34.8688 -34.8688 -2.7320 -2.7290 2.1439 2.1853 2.3139 2.3674 2.6677 2.6748 3.0385 3.0849 3.2363 3.3095 4.5336 4.5340 6.3960 6.4159 7.7894 7.8280 9.9625 9.9651 11.5857 11.5864 12.2366 12.2454 13.0694 13.0981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3134 PWs) bands (ev): -68.2154 -68.2154 -35.1570 -35.1570 -34.8689 -34.8689 -34.8688 -34.8688 -3.0627 -3.0615 2.1055 2.1322 2.2570 2.3065 2.5588 2.5654 3.0892 3.1190 3.1745 3.2465 5.7609 5.7843 7.1292 7.1708 8.3962 8.4412 9.5318 9.5551 12.0437 12.0722 12.2478 12.2645 12.3708 12.4134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3137 PWs) bands (ev): -68.2154 -68.2154 -35.1570 -35.1570 -34.8690 -34.8690 -34.8688 -34.8688 -2.9300 -2.9300 2.1309 2.1309 2.2609 2.3074 2.5984 2.5984 3.0926 3.0926 3.1976 3.2673 4.9551 4.9551 7.8831 7.8831 8.0153 8.0606 8.9701 8.9701 12.1561 12.1561 12.2460 12.2513 12.6561 12.6561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3127 PWs) bands (ev): -68.2153 -68.2153 -35.1570 -35.1570 -34.8689 -34.8689 -34.8688 -34.8688 -2.9525 -2.9513 2.0660 2.0807 2.3210 2.3497 2.6047 2.6102 3.0606 3.0975 3.2047 3.2590 5.4670 5.4907 7.2884 7.3542 7.4144 7.4398 9.7138 9.7835 11.3305 11.3893 12.3829 12.4406 13.1686 13.1769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3122 PWs) bands (ev): -68.2153 -68.2153 -35.1570 -35.1570 -34.8689 -34.8689 -34.8689 -34.8689 -2.7802 -2.7802 1.9980 1.9980 2.4452 2.4452 2.6950 2.6950 3.0350 3.0350 3.2655 3.2655 5.4600 5.4600 6.7179 6.7179 6.7459 6.7459 9.0595 9.0595 10.9181 10.9181 13.2770 13.2770 14.3108 14.3114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3136 PWs) bands (ev): -68.2153 -68.2153 -35.1571 -35.1571 -34.8691 -34.8690 -34.8689 -34.8689 -2.5288 -2.5256 2.0833 2.0835 2.4952 2.5344 2.7709 2.8295 3.0046 3.1366 3.2864 3.3230 4.5716 4.5877 5.8622 5.9387 6.3685 6.3725 9.1482 9.2031 11.2528 11.2879 13.3628 13.4032 14.2435 14.2515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3148 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8691 -34.8691 -34.8689 -34.8689 -2.3940 -2.3878 2.2701 2.3368 2.4997 2.7564 2.7806 2.8672 3.0229 3.2437 3.4276 3.4925 3.6051 3.6367 5.1735 5.2007 6.5107 6.5323 9.5784 9.6032 12.2631 12.3434 13.4905 13.5438 13.6085 13.6446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3124 PWs) bands (ev): -68.2153 -68.2153 -35.1571 -35.1570 -34.8690 -34.8690 -34.8689 -34.8689 -2.4908 -2.4848 2.3035 2.3069 2.4104 2.5811 2.7867 2.7885 2.9825 3.0838 3.2759 3.3362 4.0889 4.1700 5.1389 5.1482 7.1030 7.1370 10.0850 10.0855 12.0001 12.0399 12.8852 12.8857 13.5539 13.6148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3123 PWs) bands (ev): -68.2153 -68.2153 -35.1570 -35.1570 -34.8690 -34.8690 -34.8688 -34.8688 -2.7320 -2.7290 2.1439 2.1853 2.3139 2.3674 2.6677 2.6748 3.0385 3.0849 3.2363 3.3095 4.5336 4.5340 6.3960 6.4159 7.7894 7.8280 9.9625 9.9651 11.5857 11.5864 12.2366 12.2454 13.0694 13.0981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3142 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8691 -34.8691 -34.8688 -34.8688 -2.6217 -2.6217 2.3001 2.3001 2.3034 2.3243 2.6765 2.6765 3.0284 3.0284 3.2869 3.3194 3.7293 3.7293 7.4935 7.4935 7.6421 7.6627 9.0388 9.0388 11.8779 11.8779 11.9113 11.9159 12.8861 12.8861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3125 PWs) bands (ev): -68.2153 -68.2153 -35.1570 -35.1570 -34.8690 -34.8690 -34.8688 -34.8688 -2.6307 -2.6275 2.1745 2.1909 2.3850 2.3966 2.7007 2.7198 3.0191 3.1196 3.2649 3.3200 4.1049 4.1123 6.7014 6.7586 7.1076 7.1078 9.8306 9.8630 11.4252 11.4471 12.6941 12.6942 13.1585 13.1847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3136 PWs) bands (ev): -68.2153 -68.2153 -35.1571 -35.1571 -34.8691 -34.8690 -34.8689 -34.8689 -2.5288 -2.5256 2.0833 2.0835 2.4952 2.5344 2.7709 2.8295 3.0046 3.1366 3.2864 3.3230 4.5716 4.5877 5.8622 5.9387 6.3685 6.3725 9.1482 9.2031 11.2528 11.2879 13.3628 13.4032 14.2435 14.2515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3146 PWs) bands (ev): -68.2153 -68.2153 -35.1571 -35.1571 -34.8691 -34.8691 -34.8689 -34.8689 -2.3869 -2.3869 2.0855 2.0855 2.6313 2.6313 2.8403 2.8403 3.0764 3.0764 3.3492 3.3492 4.3714 4.3714 5.8672 5.8672 5.9033 5.9033 8.3890 8.3890 10.5931 10.5931 15.1763 15.1763 15.7212 15.7213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3150 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8692 -34.8691 -34.8689 -34.8689 -2.3285 -2.3242 2.1856 2.2405 2.5536 2.7425 2.8207 2.9462 3.0307 3.3117 3.3428 3.3634 4.0106 4.0291 5.1956 5.2378 5.9426 5.9555 8.8426 8.8866 11.0939 11.1151 14.8953 14.9234 15.0672 15.1059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3148 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8691 -34.8690 -34.8689 -34.8689 -2.3940 -2.3878 2.2701 2.3368 2.4997 2.7564 2.7806 2.8672 3.0229 3.2437 3.4276 3.4925 3.6051 3.6367 5.1735 5.2007 6.5107 6.5323 9.5784 9.6032 12.2631 12.3434 13.4905 13.5438 13.6085 13.6446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3146 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8691 -34.8691 -34.8689 -34.8689 -2.5213 -2.5172 2.3052 2.3062 2.4133 2.5385 2.7414 2.7561 2.9348 3.0710 3.3258 3.3612 3.5597 3.5702 6.3402 6.3698 7.2478 7.2696 9.9230 9.9301 11.3631 11.3657 12.3170 12.3219 13.9369 13.9447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3127 PWs) bands (ev): -68.2153 -68.2153 -35.1570 -35.1570 -34.8689 -34.8689 -34.8688 -34.8688 -2.9525 -2.9513 2.0660 2.0807 2.3210 2.3497 2.6047 2.6102 3.0606 3.0975 3.2047 3.2590 5.4670 5.4907 7.2884 7.3542 7.4144 7.4398 9.7138 9.7835 11.3305 11.3893 12.3829 12.4406 13.1686 13.1769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3134 PWs) bands (ev): -68.2154 -68.2154 -35.1570 -35.1570 -34.8689 -34.8689 -34.8688 -34.8688 -3.0627 -3.0615 2.1055 2.1322 2.2570 2.3065 2.5588 2.5654 3.0892 3.1190 3.1745 3.2465 5.7609 5.7843 7.1292 7.1708 8.3962 8.4412 9.5318 9.5551 12.0437 12.0722 12.2478 12.2645 12.3708 12.4134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3129 PWs) bands (ev): -68.2153 -68.2153 -35.1571 -35.1570 -34.8690 -34.8690 -34.8689 -34.8689 -2.6894 -2.6860 2.0853 2.1134 2.3850 2.4329 2.6940 2.7388 3.0121 3.1020 3.2408 3.3088 4.8593 4.8881 5.9660 6.0071 7.0906 7.1511 10.1002 10.1846 11.4817 11.5481 11.9973 12.0889 13.7586 13.8478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3147 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8691 -34.8691 -34.8689 -34.8689 -2.4601 -2.4543 2.2831 2.3328 2.4057 2.5829 2.7759 2.8670 2.9885 3.1399 3.3281 3.3592 3.8569 3.9114 5.4763 5.5112 6.5679 6.6166 10.6204 10.6788 11.1566 11.1765 12.7949 12.8844 14.0248 14.1335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3125 PWs) bands (ev): -68.2153 -68.2153 -35.1570 -35.1570 -34.8690 -34.8690 -34.8688 -34.8688 -2.6307 -2.6275 2.1745 2.1909 2.3850 2.3966 2.7007 2.7198 3.0191 3.1196 3.2649 3.3200 4.1049 4.1123 6.7014 6.7586 7.1076 7.1078 9.8306 9.8630 11.4252 11.4471 12.6941 12.6942 13.1585 13.1847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3123 PWs) bands (ev): -68.2153 -68.2153 -35.1570 -35.1570 -34.8690 -34.8690 -34.8688 -34.8688 -2.7320 -2.7290 2.1439 2.1853 2.3139 2.3674 2.6677 2.6748 3.0385 3.0849 3.2363 3.3095 4.5336 4.5340 6.3960 6.4159 7.7894 7.8280 9.9625 9.9651 11.5857 11.5864 12.2366 12.2454 13.0694 13.0981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3129 PWs) bands (ev): -68.2153 -68.2153 -35.1571 -35.1570 -34.8690 -34.8690 -34.8689 -34.8689 -2.6894 -2.6860 2.0853 2.1134 2.3850 2.4329 2.6940 2.7388 3.0121 3.1020 3.2408 3.3088 4.8593 4.8881 5.9660 6.0071 7.0906 7.1511 10.1002 10.1846 11.4817 11.5481 11.9973 12.0889 13.7586 13.8478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3136 PWs) bands (ev): -68.2153 -68.2153 -35.1571 -35.1571 -34.8691 -34.8690 -34.8689 -34.8689 -2.5288 -2.5256 2.0833 2.0835 2.4952 2.5344 2.7709 2.8295 3.0046 3.1366 3.2864 3.3230 4.5716 4.5877 5.8622 5.9387 6.3685 6.3725 9.1482 9.2031 11.2528 11.2879 13.3628 13.4032 14.2435 14.2515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3137 PWs) bands (ev): -68.2153 -68.2153 -35.1571 -35.1571 -34.8691 -34.8690 -34.8689 -34.8689 -2.3722 -2.3667 2.2271 2.2659 2.5002 2.6255 2.8614 2.9497 3.0039 3.2669 3.3321 3.3427 4.1127 4.1800 5.1809 5.2649 5.8213 5.8474 9.6141 9.6792 11.5225 11.5654 13.0775 13.1341 14.9369 14.9787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3140 PWs) bands (ev): -68.2153 -68.2153 -35.1571 -35.1571 -34.8691 -34.8690 -34.8689 -34.8689 -2.3436 -2.3365 2.3473 2.4063 2.5152 2.7088 2.8847 2.9212 3.0497 3.1739 3.4250 3.5610 3.7196 3.8622 4.7676 4.8259 5.9106 5.9410 10.4263 10.4747 12.0288 12.0776 12.8026 12.8658 13.9968 14.0421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3147 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8691 -34.8691 -34.8689 -34.8689 -2.4601 -2.4543 2.2831 2.3328 2.4057 2.5829 2.7759 2.8670 2.9885 3.1399 3.3281 3.3592 3.8569 3.9114 5.4763 5.5112 6.5679 6.6166 10.6204 10.6788 11.1566 11.1765 12.7949 12.8844 14.0248 14.1335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3146 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8691 -34.8691 -34.8689 -34.8689 -2.5213 -2.5172 2.3052 2.3062 2.4133 2.5385 2.7414 2.7561 2.9348 3.0710 3.3258 3.3612 3.5597 3.5702 6.3402 6.3698 7.2478 7.2696 9.9230 9.9301 11.3631 11.3657 12.3170 12.3219 13.9369 13.9447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3147 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8691 -34.8691 -34.8689 -34.8689 -2.4601 -2.4543 2.2831 2.3328 2.4057 2.5829 2.7759 2.8670 2.9885 3.1399 3.3281 3.3592 3.8569 3.9114 5.4763 5.5112 6.5679 6.6166 10.6204 10.6788 11.1566 11.1765 12.7949 12.8844 14.0248 14.1335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3137 PWs) bands (ev): -68.2153 -68.2153 -35.1571 -35.1571 -34.8691 -34.8690 -34.8689 -34.8689 -2.3722 -2.3667 2.2271 2.2659 2.5002 2.6255 2.8614 2.9497 3.0039 3.2669 3.3321 3.3427 4.1127 4.1800 5.1809 5.2649 5.8213 5.8474 9.6141 9.6792 11.5225 11.5654 13.0775 13.1341 14.9369 14.9787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3150 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8692 -34.8691 -34.8689 -34.8689 -2.3285 -2.3242 2.1856 2.2405 2.5536 2.7425 2.8207 2.9462 3.0307 3.3117 3.3428 3.3634 4.0106 4.0291 5.1956 5.2378 5.9426 5.9555 8.8426 8.8866 11.0939 11.1151 14.8953 14.9234 15.0672 15.1059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3148 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8691 -34.8690 -34.8689 -34.8689 -2.3940 -2.3878 2.2701 2.3368 2.4997 2.7564 2.7806 2.8672 3.0229 3.2437 3.4276 3.4925 3.6051 3.6367 5.1735 5.2007 6.5107 6.5323 9.5784 9.6032 12.2631 12.3434 13.4905 13.5438 13.6085 13.6446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3147 PWs) bands (ev): -68.2154 -68.2154 -35.1571 -35.1571 -34.8691 -34.8691 -34.8689 -34.8689 -2.4601 -2.4543 2.2831 2.3328 2.4057 2.5829 2.7759 2.8670 2.9885 3.1399 3.3281 3.3592 3.8569 3.9114 5.4763 5.5112 6.5679 6.6166 10.6204 10.6788 11.1566 11.1765 12.7949 12.8844 14.0248 14.1335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3124 PWs) bands (ev): -68.2153 -68.2153 -35.1571 -35.1570 -34.8690 -34.8690 -34.8689 -34.8689 -2.4908 -2.4848 2.3035 2.3069 2.4104 2.5811 2.7867 2.7885 2.9825 3.0838 3.2759 3.3362 4.0889 4.1700 5.1390 5.1482 7.1030 7.1370 10.0850 10.0855 12.0001 12.0399 12.8852 12.8857 13.5539 13.6148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3140 PWs) bands (ev): -68.2153 -68.2153 -35.1571 -35.1571 -34.8691 -34.8690 -34.8689 -34.8689 -2.3436 -2.3365 2.3473 2.4063 2.5152 2.7088 2.8847 2.9212 3.0497 3.1739 3.4250 3.5610 3.7196 3.8622 4.7676 4.8259 5.9106 5.9410 10.4263 10.4747 12.0288 12.0776 12.8026 12.8658 13.9968 14.0421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5929 ev ! total energy = -231.52206399 Ry Harris-Foulkes estimate = -231.52206399 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -129.00506182 Ry hartree contribution = 76.24970902 Ry xc contribution = -51.43441056 Ry ewald contribution = -127.33227727 Ry smearing contrib. (-TS) = -0.00002336 Ry convergence has been achieved in 7 iterations Writing output data file MgAgAs.save init_run : 4.75s CPU 2.54s WALL ( 1 calls) electrons : 113.54s CPU 60.39s WALL ( 1 calls) Called by init_run: wfcinit : 3.99s CPU 2.09s WALL ( 1 calls) potinit : 0.13s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 99.00s CPU 52.58s WALL ( 8 calls) sum_band : 13.53s CPU 7.26s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.07s CPU 0.04s WALL ( 8 calls) newd : 0.58s CPU 0.30s WALL ( 8 calls) mix_rho : 0.05s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.05s WALL ( 748 calls) cegterg : 98.42s CPU 52.27s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.34s CPU 0.70s WALL ( 352 calls) addusdens : 0.25s CPU 0.14s WALL ( 8 calls) Called by *egterg: h_psi : 64.36s CPU 34.90s WALL ( 1291 calls) s_psi : 0.62s CPU 0.34s WALL ( 1291 calls) g_psi : 0.02s CPU 0.01s WALL ( 895 calls) cdiaghg : 30.54s CPU 15.53s WALL ( 1203 calls) cegterg:over : 2.76s CPU 1.43s WALL ( 895 calls) cegterg:upda : 1.49s CPU 0.80s WALL ( 895 calls) cegterg:last : 0.65s CPU 0.36s WALL ( 352 calls) cdiaghg:chol : 1.10s CPU 0.58s WALL ( 1203 calls) cdiaghg:inve : 0.26s CPU 0.12s WALL ( 1203 calls) cdiaghg:para : 2.54s CPU 1.38s WALL ( 2406 calls) Called by h_psi: h_psi:vloc : 62.37s CPU 33.84s WALL ( 1291 calls) h_psi:vnl : 1.96s CPU 1.05s WALL ( 1291 calls) add_vuspsi : 0.91s CPU 0.49s WALL ( 1291 calls) General routines calbec : 1.35s CPU 0.73s WALL ( 1643 calls) fft : 0.32s CPU 0.19s WALL ( 242 calls) ffts : 0.06s CPU 0.04s WALL ( 64 calls) fftw : 72.29s CPU 39.16s WALL ( 152340 calls) interpolate : 0.11s CPU 0.06s WALL ( 64 calls) Parallel routines fft_scatter : 57.12s CPU 30.60s WALL ( 152646 calls) PWSCF : 2m 3.72s CPU 1m10.43s WALL This run was terminated on: 12:47: 0 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=