Program PWSCF v.5.1.1 starts on 25Aug2015 at 22: 9:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 19 5 828 391 63 Max 32 20 6 835 406 68 Sum 1531 955 283 39957 19195 3143 bravais-lattice index = 14 lattice parameter (alat) = 7.6272 a.u. unit-cell volume = 313.7534 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.627247 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Mg 10.00 24.30500 Mg( 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 39957 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 104, 24) NL pseudopotentials 0.04 Mb ( 52, 48) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 833) G-vector shells 0.00 Mb ( 296) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 104, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 15.99904, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 63.1 secs per-process dynamical memory: 30.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.91E-04, avg # of iterations = 1.4 total cpu time spent up to now is 75.9 secs total energy = -147.85278379 Ry Harris-Foulkes estimate = -147.89641654 Ry estimated scf accuracy < 0.12790337 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.99E-04, avg # of iterations = 1.3 total cpu time spent up to now is 79.4 secs total energy = -147.85501641 Ry Harris-Foulkes estimate = -147.86185907 Ry estimated scf accuracy < 0.02303268 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 2.2 total cpu time spent up to now is 83.1 secs total energy = -147.85895099 Ry Harris-Foulkes estimate = -147.85855385 Ry estimated scf accuracy < 0.00286765 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 2.4 total cpu time spent up to now is 86.6 secs total energy = -147.85910280 Ry Harris-Foulkes estimate = -147.85924503 Ry estimated scf accuracy < 0.00027160 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 3.0 total cpu time spent up to now is 90.5 secs total energy = -147.85915312 Ry Harris-Foulkes estimate = -147.85915194 Ry estimated scf accuracy < 0.00000470 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 3.2 total cpu time spent up to now is 94.8 secs total energy = -147.85915489 Ry Harris-Foulkes estimate = -147.85915614 Ry estimated scf accuracy < 0.00000349 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 98.3 secs total energy = -147.85915604 Ry Harris-Foulkes estimate = -147.85915787 Ry estimated scf accuracy < 0.00000427 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 101.7 secs total energy = -147.85915674 Ry Harris-Foulkes estimate = -147.85915668 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 2.1 total cpu time spent up to now is 105.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -71.0370 -71.0370 -37.9793 -37.9793 -37.6913 -37.6913 -37.6913 -37.6913 -8.3800 -8.3800 2.7476 2.7476 2.8316 2.8316 2.8316 2.8316 6.1456 6.1456 10.6654 10.6654 10.6833 10.6833 10.6833 10.6833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 2400 PWs) bands (ev): -71.0369 -71.0369 -37.9794 -37.9794 -37.6915 -37.6915 -37.6913 -37.6913 -8.2963 -8.2963 2.1360 2.1360 2.7263 2.7263 2.7798 2.7798 6.7993 6.7993 10.4831 10.4831 10.8440 10.8440 10.8562 10.8563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 2418 PWs) bands (ev): -71.0369 -71.0369 -37.9797 -37.9797 -37.6921 -37.6921 -37.6915 -37.6915 -8.0803 -8.0803 0.9982 0.9982 2.6085 2.6085 2.6628 2.6628 7.6610 7.6610 10.4901 10.4901 10.8898 10.8898 10.8999 10.9001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 2418 PWs) bands (ev): -71.0369 -71.0369 -37.9800 -37.9800 -37.6926 -37.6926 -37.6916 -37.6916 -7.8402 -7.8402 0.1023 0.1023 2.5014 2.5014 2.5554 2.5554 7.8582 7.8582 10.5535 10.5535 10.5610 10.5610 11.0412 11.0412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2392 PWs) bands (ev): -71.0369 -71.0369 -37.9801 -37.9801 -37.6928 -37.6928 -37.6916 -37.6916 -7.7318 -7.7318 -0.2364 -0.2364 2.4596 2.4596 2.5133 2.5133 7.8332 7.8332 10.3898 10.3898 10.3966 10.3966 11.2947 11.2947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 2400 PWs) bands (ev): -71.0369 -71.0369 -37.9794 -37.9794 -37.6915 -37.6915 -37.6913 -37.6913 -8.2963 -8.2963 2.1360 2.1360 2.7263 2.7263 2.7798 2.7798 6.7993 6.7993 10.4831 10.4831 10.8440 10.8440 10.8562 10.8563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 2397 PWs) bands (ev): -71.0369 -71.0369 -37.9794 -37.9794 -37.6915 -37.6915 -37.6914 -37.6914 -8.2685 -8.2685 2.1332 2.1332 2.6057 2.6057 2.6562 2.6562 7.0196 7.0196 10.1375 10.1375 11.0837 11.0838 11.0914 11.0914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 2411 PWs) bands (ev): -71.0369 -71.0369 -37.9797 -37.9797 -37.6920 -37.6920 -37.6915 -37.6915 -8.0965 -8.0964 1.2866 1.2891 2.4554 2.4577 2.5176 2.5184 7.8235 7.8237 9.8662 9.8694 10.8666 10.8671 11.3839 11.3840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 2407 PWs) bands (ev): -71.0369 -71.0369 -37.9800 -37.9799 -37.6925 -37.6924 -37.6917 -37.6917 -7.8616 -7.8613 0.3991 0.4023 2.2940 2.2992 2.3754 2.3764 8.2380 8.2388 9.9002 9.9074 10.7280 10.7289 11.1574 11.1574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 2406 PWs) bands (ev): -71.0369 -71.0369 -37.9803 -37.9801 -37.6929 -37.6927 -37.6918 -37.6918 -7.7041 -7.7037 -0.0866 -0.0830 2.1103 2.1154 2.3727 2.3731 8.3132 8.3136 9.6405 9.6432 10.8284 10.8284 11.5462 11.5509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 2403 PWs) bands (ev): -71.0369 -71.0369 -37.9802 -37.9800 -37.6928 -37.6926 -37.6917 -37.6917 -7.7402 -7.7398 0.0217 0.0257 2.0364 2.0417 2.4783 2.4785 8.3970 8.3986 9.7443 9.7446 10.7649 10.7649 11.4013 11.4072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 2409 PWs) bands (ev): -71.0369 -71.0369 -37.9799 -37.9798 -37.6924 -37.6923 -37.6916 -37.6916 -7.9415 -7.9412 0.6662 0.6706 2.1334 2.1392 2.6351 2.6354 8.3057 8.3072 10.1493 10.1525 10.6469 10.6546 11.0151 11.0153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 2401 PWs) bands (ev): -71.0369 -71.0369 -37.9796 -37.9795 -37.6919 -37.6918 -37.6914 -37.6914 -8.1682 -8.1681 1.5328 1.5367 2.4199 2.4249 2.7550 2.7552 7.5513 7.5521 10.2099 10.2103 10.9529 10.9564 11.0578 11.0579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 2418 PWs) bands (ev): -71.0369 -71.0369 -37.9797 -37.9797 -37.6921 -37.6921 -37.6915 -37.6915 -8.0803 -8.0803 0.9982 0.9982 2.6085 2.6085 2.6628 2.6628 7.6610 7.6610 10.4901 10.4901 10.8898 10.8898 10.8999 10.9001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 2411 PWs) bands (ev): -71.0369 -71.0369 -37.9797 -37.9797 -37.6920 -37.6920 -37.6915 -37.6915 -8.0965 -8.0964 1.2866 1.2891 2.4554 2.4577 2.5176 2.5184 7.8235 7.8237 9.8662 9.8694 10.8666 10.8671 11.3839 11.3840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 2413 PWs) bands (ev): -71.0369 -71.0369 -37.9799 -37.9799 -37.6922 -37.6922 -37.6917 -37.6917 -7.9818 -7.9818 1.0960 1.0960 2.2325 2.2325 2.2792 2.2792 7.8997 7.8997 9.2505 9.2505 11.1257 11.1257 12.1630 12.1657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 2399 PWs) bands (ev): -71.0369 -71.0369 -37.9801 -37.9800 -37.6925 -37.6924 -37.6918 -37.6918 -7.7914 -7.7911 0.5678 0.5719 1.9646 1.9704 2.1197 2.1206 7.8614 7.8632 9.2233 9.2299 11.0647 11.0652 12.3800 12.3800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 2405 PWs) bands (ev): -71.0369 -71.0369 -37.9804 -37.9802 -37.6929 -37.6926 -37.6920 -37.6920 -7.6332 -7.6326 0.2243 0.2326 1.5250 1.5346 2.1175 2.1178 7.9978 7.9996 9.6940 9.7044 11.1906 11.1918 12.0141 12.0141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 2389 PWs) bands (ev): -71.0369 -71.0369 -37.9804 -37.9801 -37.6929 -37.6925 -37.6920 -37.6919 -7.6145 -7.6137 0.2382 0.2513 1.2340 1.2484 2.2555 2.2557 8.4235 8.4242 9.8383 9.8447 11.4367 11.4429 11.6809 11.6810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 2395 PWs) bands (ev): -71.0369 -71.0369 -37.9802 -37.9800 -37.6927 -37.6924 -37.6919 -37.6918 -7.7485 -7.7478 0.4390 0.4505 1.4488 1.4618 2.4681 2.4683 9.1129 9.1165 9.5329 9.5355 10.6645 10.6725 11.4491 11.4492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 2409 PWs) bands (ev): -71.0369 -71.0369 -37.9799 -37.9798 -37.6924 -37.6923 -37.6916 -37.6916 -7.9415 -7.9412 0.6662 0.6706 2.1334 2.1392 2.6351 2.6354 8.3057 8.3072 10.1493 10.1525 10.6469 10.6546 11.0151 11.0153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 2418 PWs) bands (ev): -71.0369 -71.0369 -37.9800 -37.9800 -37.6926 -37.6926 -37.6916 -37.6916 -7.8402 -7.8402 0.1023 0.1023 2.5014 2.5014 2.5554 2.5554 7.8582 7.8582 10.5535 10.5535 10.5610 10.5610 11.0412 11.0412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2407 PWs) bands (ev): -71.0369 -71.0369 -37.9800 -37.9799 -37.6925 -37.6924 -37.6917 -37.6917 -7.8616 -7.8613 0.3991 0.4023 2.2940 2.2992 2.3754 2.3764 8.2380 8.2388 9.9002 9.9074 10.7280 10.7289 11.1574 11.1574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 2399 PWs) bands (ev): -71.0369 -71.0369 -37.9801 -37.9800 -37.6925 -37.6924 -37.6918 -37.6918 -7.7914 -7.7911 0.5678 0.5719 1.9646 1.9704 2.1197 2.1206 7.8614 7.8632 9.2233 9.2299 11.0647 11.0652 12.3800 12.3800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 2397 PWs) bands (ev): -71.0369 -71.0369 -37.9802 -37.9802 -37.6927 -37.6927 -37.6920 -37.6920 -7.6648 -7.6648 0.3395 0.3395 1.9084 1.9084 1.9513 1.9513 7.1472 7.1472 8.6494 8.6494 12.5369 12.5369 13.6464 13.6464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 2401 PWs) bands (ev): -71.0369 -71.0369 -37.9805 -37.9803 -37.6930 -37.6928 -37.6921 -37.6921 -7.5564 -7.5559 0.1948 0.2004 1.5678 1.5744 1.8931 1.8936 7.1318 7.1327 8.8337 8.8384 12.7056 12.7073 13.6619 13.6619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 2382 PWs) bands (ev): -71.0369 -71.0369 -37.9805 -37.9802 -37.6930 -37.6926 -37.6922 -37.6921 -7.5358 -7.5350 0.3703 0.3909 0.9863 1.0081 2.0185 2.0188 7.6368 7.6379 9.6929 9.7019 12.2167 12.2201 12.8517 12.8517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 2389 PWs) bands (ev): -71.0369 -71.0369 -37.9804 -37.9801 -37.6929 -37.6925 -37.6920 -37.6919 -7.6145 -7.6137 0.2382 0.2513 1.2340 1.2484 2.2555 2.2557 8.4235 8.4242 9.8383 9.8447 11.4367 11.4429 11.6809 11.6810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 2403 PWs) bands (ev): -71.0369 -71.0369 -37.9802 -37.9800 -37.6928 -37.6926 -37.6917 -37.6917 -7.7402 -7.7398 0.0217 0.0257 2.0364 2.0417 2.4783 2.4785 8.3970 8.3986 9.7443 9.7446 10.7649 10.7649 11.4013 11.4072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 2392 PWs) bands (ev): -71.0369 -71.0369 -37.9801 -37.9801 -37.6928 -37.6928 -37.6916 -37.6916 -7.7318 -7.7318 -0.2364 -0.2364 2.4596 2.4596 2.5133 2.5133 7.8332 7.8332 10.3898 10.3898 10.3966 10.3966 11.2947 11.2947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 2406 PWs) bands (ev): -71.0369 -71.0369 -37.9803 -37.9801 -37.6929 -37.6927 -37.6918 -37.6918 -7.7041 -7.7037 -0.0866 -0.0830 2.1103 2.1154 2.3727 2.3731 8.3132 8.3136 9.6405 9.6432 10.8284 10.8284 11.5462 11.5509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 2405 PWs) bands (ev): -71.0369 -71.0369 -37.9804 -37.9802 -37.6929 -37.6926 -37.6920 -37.6920 -7.6332 -7.6326 0.2243 0.2326 1.5250 1.5346 2.1175 2.1178 7.9978 7.9996 9.6940 9.7044 11.1906 11.1918 12.0141 12.0141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 2401 PWs) bands (ev): -71.0369 -71.0369 -37.9805 -37.9803 -37.6930 -37.6928 -37.6921 -37.6921 -7.5564 -7.5559 0.1948 0.2004 1.5678 1.5744 1.8931 1.8936 7.1318 7.1327 8.8337 8.8384 12.7056 12.7073 13.6619 13.6619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 2402 PWs) bands (ev): -71.0369 -71.0369 -37.9804 -37.9804 -37.6930 -37.6930 -37.6921 -37.6921 -7.5225 -7.5225 0.0633 0.0633 1.7849 1.7849 1.8265 1.8265 6.7097 6.7097 8.4154 8.4154 13.7368 13.7368 14.9095 14.9249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 2411 PWs) bands (ev): -71.0369 -71.0369 -37.9797 -37.9797 -37.6920 -37.6920 -37.6915 -37.6915 -8.0965 -8.0964 1.2866 1.2891 2.4554 2.4577 2.5176 2.5184 7.8235 7.8237 9.8662 9.8694 10.8666 10.8671 11.3839 11.3840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2401 PWs) bands (ev): -71.0369 -71.0369 -37.9796 -37.9795 -37.6919 -37.6918 -37.6914 -37.6914 -8.1682 -8.1681 1.5328 1.5367 2.4199 2.4249 2.7550 2.7552 7.5513 7.5521 10.2099 10.2103 10.9529 10.9564 11.0578 11.0579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 2403 PWs) bands (ev): -71.0369 -71.0369 -37.9800 -37.9799 -37.6924 -37.6922 -37.6917 -37.6917 -7.9138 -7.9134 0.7918 0.7977 1.9848 1.9931 2.4388 2.4424 8.4238 8.4252 9.6333 9.6422 10.3598 10.3639 11.9021 11.9108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 2404 PWs) bands (ev): -71.0369 -71.0369 -37.9803 -37.9801 -37.6928 -37.6925 -37.6919 -37.6919 -7.7150 -7.7144 0.3080 0.3160 1.6448 1.6551 2.2693 2.2726 8.7330 8.7370 9.4857 9.4948 10.6078 10.6130 11.7624 11.7675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 2406 PWs) bands (ev): -71.0369 -71.0369 -37.9804 -37.9802 -37.6930 -37.6926 -37.6920 -37.6920 -7.6270 -7.6263 0.1009 0.1093 1.5424 1.5529 2.1788 2.1817 8.8203 8.8286 9.2099 9.2195 11.3940 11.4097 11.5831 11.5925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 2407 PWs) bands (ev): -71.0369 -71.0369 -37.9800 -37.9799 -37.6925 -37.6924 -37.6917 -37.6917 -7.8616 -7.8613 0.3991 0.4023 2.2940 2.2992 2.3754 2.3764 8.2380 8.2388 9.9002 9.9074 10.7280 10.7289 11.1574 11.1574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 2409 PWs) bands (ev): -71.0369 -71.0369 -37.9799 -37.9798 -37.6924 -37.6923 -37.6916 -37.6916 -7.9415 -7.9412 0.6662 0.6706 2.1334 2.1392 2.6351 2.6354 8.3057 8.3072 10.1493 10.1525 10.6469 10.6546 11.0151 11.0153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 2403 PWs) bands (ev): -71.0369 -71.0369 -37.9800 -37.9799 -37.6924 -37.6922 -37.6917 -37.6917 -7.9138 -7.9134 0.7918 0.7977 1.9848 1.9931 2.4388 2.4424 8.4238 8.4252 9.6333 9.6422 10.3598 10.3639 11.9021 11.9108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 2399 PWs) bands (ev): -71.0369 -71.0369 -37.9801 -37.9800 -37.6925 -37.6924 -37.6918 -37.6918 -7.7914 -7.7911 0.5678 0.5719 1.9646 1.9704 2.1197 2.1206 7.8614 7.8632 9.2233 9.2299 11.0647 11.0652 12.3800 12.3800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 2403 PWs) bands (ev): -71.0369 -71.0369 -37.9804 -37.9802 -37.6928 -37.6926 -37.6921 -37.6920 -7.6393 -7.6388 0.3528 0.3605 1.6145 1.6270 1.9212 1.9283 7.7790 7.7802 9.2798 9.2870 11.1905 11.1921 13.1771 13.1881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 2396 PWs) bands (ev): -71.0369 -71.0369 -37.9805 -37.9802 -37.6930 -37.6926 -37.6922 -37.6921 -7.5500 -7.5492 0.3718 0.3894 1.1479 1.1677 1.8393 1.8429 8.0861 8.0881 9.8774 9.8877 11.1443 11.1474 12.3875 12.3919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 2399 PWs) bands (ev): -71.0369 -71.0369 -37.9805 -37.9802 -37.6929 -37.6925 -37.6922 -37.6921 -7.5832 -7.5823 0.4288 0.4521 1.0362 1.0615 2.0135 2.0168 8.5544 8.5580 9.9440 9.9510 10.8072 10.8131 12.1403 12.1450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 2404 PWs) bands (ev): -71.0369 -71.0369 -37.9803 -37.9801 -37.6928 -37.6925 -37.6919 -37.6919 -7.7150 -7.7144 0.3080 0.3160 1.6448 1.6551 2.2693 2.2726 8.7330 8.7370 9.4857 9.4948 10.6078 10.6130 11.7624 11.7675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 2406 PWs) bands (ev): -71.0369 -71.0369 -37.9803 -37.9801 -37.6929 -37.6927 -37.6918 -37.6918 -7.7041 -7.7037 -0.0866 -0.0830 2.1103 2.1154 2.3727 2.3731 8.3132 8.3136 9.6405 9.6432 10.8284 10.8284 11.5462 11.5509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 2403 PWs) bands (ev): -71.0369 -71.0369 -37.9802 -37.9800 -37.6928 -37.6926 -37.6917 -37.6917 -7.7402 -7.7398 0.0217 0.0257 2.0364 2.0417 2.4783 2.4785 8.3970 8.3986 9.7443 9.7446 10.7649 10.7649 11.4013 11.4072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 2404 PWs) bands (ev): -71.0369 -71.0369 -37.9803 -37.9801 -37.6928 -37.6925 -37.6919 -37.6919 -7.7150 -7.7144 0.3080 0.3160 1.6448 1.6551 2.2693 2.2726 8.7330 8.7370 9.4857 9.4948 10.6078 10.6130 11.7624 11.7675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 2403 PWs) bands (ev): -71.0369 -71.0369 -37.9804 -37.9802 -37.6928 -37.6926 -37.6921 -37.6920 -7.6393 -7.6388 0.3528 0.3605 1.6145 1.6270 1.9212 1.9283 7.7790 7.7802 9.2798 9.2870 11.1905 11.1921 13.1771 13.1881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 2401 PWs) bands (ev): -71.0369 -71.0369 -37.9805 -37.9803 -37.6930 -37.6928 -37.6921 -37.6921 -7.5564 -7.5559 0.1948 0.2004 1.5678 1.5744 1.8931 1.8936 7.1318 7.1327 8.8337 8.8384 12.7056 12.7073 13.6619 13.6619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 2396 PWs) bands (ev): -71.0369 -71.0369 -37.9805 -37.9803 -37.6930 -37.6928 -37.6922 -37.6921 -7.5189 -7.5183 0.2324 0.2412 1.4812 1.4944 1.6609 1.6627 7.3673 7.3678 9.0955 9.1015 12.6668 12.6725 12.8532 12.8586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 2396 PWs) bands (ev): -71.0369 -71.0369 -37.9805 -37.9802 -37.6930 -37.6926 -37.6922 -37.6921 -7.5500 -7.5492 0.3718 0.3894 1.1479 1.1677 1.8393 1.8429 8.0861 8.0881 9.8774 9.8877 11.1443 11.1474 12.3875 12.3919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 2406 PWs) bands (ev): -71.0369 -71.0369 -37.9804 -37.9802 -37.6930 -37.6926 -37.6920 -37.6920 -7.6270 -7.6263 0.1009 0.1093 1.5424 1.5529 2.1788 2.1817 8.8203 8.8286 9.2099 9.2195 11.3940 11.4097 11.5831 11.5925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 2405 PWs) bands (ev): -71.0369 -71.0369 -37.9804 -37.9802 -37.6929 -37.6926 -37.6920 -37.6920 -7.6332 -7.6326 0.2243 0.2326 1.5250 1.5346 2.1175 2.1178 7.9978 7.9996 9.6940 9.7044 11.1906 11.1918 12.0141 12.0141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 2404 PWs) bands (ev): -71.0369 -71.0369 -37.9803 -37.9801 -37.6928 -37.6925 -37.6919 -37.6919 -7.7150 -7.7144 0.3080 0.3160 1.6448 1.6551 2.2693 2.2726 8.7330 8.7370 9.4857 9.4948 10.6078 10.6130 11.7624 11.7675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 2395 PWs) bands (ev): -71.0369 -71.0369 -37.9802 -37.9800 -37.6927 -37.6924 -37.6919 -37.6918 -7.7485 -7.7478 0.4390 0.4505 1.4488 1.4618 2.4681 2.4683 9.1129 9.1165 9.5329 9.5355 10.6645 10.6725 11.4491 11.4492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 2396 PWs) bands (ev): -71.0369 -71.0369 -37.9805 -37.9802 -37.6930 -37.6926 -37.6922 -37.6921 -7.5500 -7.5492 0.3718 0.3894 1.1479 1.1677 1.8393 1.8429 8.0861 8.0881 9.8774 9.8877 11.1443 11.1474 12.3875 12.3919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 2400 PWs) bands (ev): -71.0369 -71.0369 -37.9806 -37.9803 -37.6930 -37.6925 -37.6924 -37.6923 -7.5152 -7.5142 0.5408 0.5752 1.0187 1.0583 1.5279 1.5309 8.3202 8.3216 10.5498 10.5744 10.9447 10.9553 11.2383 11.2464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 2389 PWs) bands (ev): -71.0369 -71.0369 -37.9804 -37.9801 -37.6929 -37.6925 -37.6920 -37.6919 -7.6145 -7.6137 0.2382 0.2513 1.2340 1.2484 2.2555 2.2557 8.4235 8.4242 9.8383 9.8447 11.4367 11.4429 11.6809 11.6810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 2406 PWs) bands (ev): -71.0369 -71.0369 -37.9804 -37.9802 -37.6930 -37.6926 -37.6920 -37.6920 -7.6270 -7.6263 0.1009 0.1093 1.5424 1.5529 2.1788 2.1817 8.8203 8.8286 9.2099 9.2195 11.3940 11.4097 11.5831 11.5925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 2399 PWs) bands (ev): -71.0369 -71.0369 -37.9805 -37.9802 -37.6929 -37.6925 -37.6922 -37.6921 -7.5832 -7.5823 0.4288 0.4521 1.0362 1.0615 2.0135 2.0168 8.5544 8.5580 9.9440 9.9510 10.8072 10.8131 12.1403 12.1450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 2396 PWs) bands (ev): -71.0369 -71.0369 -37.9805 -37.9802 -37.6930 -37.6926 -37.6922 -37.6921 -7.5500 -7.5492 0.3718 0.3894 1.1479 1.1677 1.8393 1.8429 8.0861 8.0881 9.8774 9.8877 11.1443 11.1474 12.3875 12.3919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 2382 PWs) bands (ev): -71.0369 -71.0369 -37.9805 -37.9802 -37.6930 -37.6926 -37.6922 -37.6921 -7.5358 -7.5350 0.3703 0.3909 0.9863 1.0081 2.0185 2.0188 7.6368 7.6379 9.6929 9.7019 12.2167 12.2201 12.8517 12.8517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2001 ev ! total energy = -147.85915682 Ry Harris-Foulkes estimate = -147.85915675 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -117.62443408 Ry hartree contribution = 59.24546088 Ry xc contribution = -22.75141847 Ry ewald contribution = -66.72876515 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file MgS.save init_run : 5.31s CPU 23.35s WALL ( 1 calls) electrons : 38.77s CPU 42.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 4.34s WALL ( 1 calls) potinit : 0.78s CPU 2.50s WALL ( 1 calls) Called by electrons: c_bands : 31.87s CPU 32.41s WALL ( 10 calls) sum_band : 5.37s CPU 6.10s WALL ( 10 calls) v_of_rho : 0.45s CPU 1.60s WALL ( 10 calls) v_h : 0.06s CPU 0.07s WALL ( 10 calls) v_xc : 0.38s CPU 1.04s WALL ( 10 calls) newd : 0.97s CPU 1.08s WALL ( 10 calls) mix_rho : 0.39s CPU 1.49s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.12s WALL ( 1365 calls) cegterg : 30.48s CPU 30.67s WALL ( 650 calls) Called by sum_band: sum_band:bec : 0.17s CPU 0.37s WALL ( 650 calls) addusdens : 0.34s CPU 0.39s WALL ( 10 calls) Called by *egterg: h_psi : 20.23s CPU 21.81s WALL ( 2348 calls) s_psi : 0.88s CPU 1.19s WALL ( 2348 calls) g_psi : 0.03s CPU 0.04s WALL ( 1633 calls) cdiaghg : 4.97s CPU 5.13s WALL ( 2218 calls) cegterg:over : 1.94s CPU 1.53s WALL ( 1633 calls) cegterg:upda : 0.09s CPU 0.26s WALL ( 1633 calls) cegterg:last : 0.02s CPU 0.12s WALL ( 650 calls) Called by h_psi: h_psi:vloc : 17.77s CPU 18.83s WALL ( 2348 calls) h_psi:vnl : 2.45s CPU 2.88s WALL ( 2348 calls) add_vuspsi : 0.29s CPU 0.76s WALL ( 2348 calls) General routines calbec : 2.88s CPU 2.31s WALL ( 2998 calls) fft : 1.16s CPU 2.13s WALL ( 304 calls) ffts : 0.09s CPU 0.12s WALL ( 80 calls) fftw : 20.59s CPU 21.02s WALL ( 188288 calls) interpolate : 0.26s CPU 0.31s WALL ( 80 calls) Parallel routines fft_scatter : 15.08s CPU 15.31s WALL ( 188672 calls) PWSCF : 0m50.49s CPU 1m51.24s WALL This run was terminated on: 22:11:48 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=