Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:12:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 45 12 3661 1741 249 Max 76 46 13 3665 1762 254 Sum 5425 3307 913 263707 126165 18149 bravais-lattice index = 14 lattice parameter (alat) = 14.2804 a.u. unit-cell volume = 2059.2257 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.280376 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: /users/gautes/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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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. # 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) In 13.00 114.81800 In( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 263707 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 126165 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 444, 144) NL pseudopotentials 1.48 Mb ( 222, 436) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3664) G-vector shells 0.01 Mb ( 1134) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.90 Mb ( 444, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.92 Mb ( 436, 2, 144) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 119.98617, renormalised to 120.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 72.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 2.8 total cpu time spent up to now is 29.2 secs total energy = -982.12708688 Ry Harris-Foulkes estimate = -982.64835362 Ry estimated scf accuracy < 0.80301358 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-04, avg # of iterations = 3.8 total cpu time spent up to now is 42.0 secs total energy = -982.33880405 Ry Harris-Foulkes estimate = -982.49402786 Ry estimated scf accuracy < 0.27637573 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 3.3 total cpu time spent up to now is 54.4 secs total energy = -982.40171343 Ry Harris-Foulkes estimate = -982.40759503 Ry estimated scf accuracy < 0.01181151 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-06, avg # of iterations = 7.9 total cpu time spent up to now is 73.0 secs total energy = -982.40488674 Ry Harris-Foulkes estimate = -982.40766375 Ry estimated scf accuracy < 0.00654106 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-06, avg # of iterations = 2.7 total cpu time spent up to now is 84.1 secs total energy = -982.40626042 Ry Harris-Foulkes estimate = -982.40634113 Ry estimated scf accuracy < 0.00019427 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.0 total cpu time spent up to now is 96.3 secs total energy = -982.40630988 Ry Harris-Foulkes estimate = -982.40630963 Ry estimated scf accuracy < 0.00000639 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 3.2 total cpu time spent up to now is 108.5 secs total energy = -982.40631234 Ry Harris-Foulkes estimate = -982.40631247 Ry estimated scf accuracy < 0.00000083 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-10, avg # of iterations = 2.5 total cpu time spent up to now is 119.3 secs total energy = -982.40631247 Ry Harris-Foulkes estimate = -982.40631247 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 3.9 total cpu time spent up to now is 132.7 secs total energy = -982.40631249 Ry Harris-Foulkes estimate = -982.40631249 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-12, avg # of iterations = 3.1 total cpu time spent up to now is 143.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15665 PWs) bands (ev): -68.5504 -68.5504 -68.5504 -68.5504 -35.4933 -35.4933 -35.4933 -35.4933 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -8.0547 -8.0547 -8.0547 -8.0547 -8.0436 -8.0436 -7.7984 -7.7984 -7.7867 -7.7867 -7.7867 -7.7867 -7.7350 -7.7350 -7.7349 -7.7349 -7.1591 -7.1591 -7.1284 -7.1284 -7.1284 -7.1284 -7.0850 -7.0850 -6.9678 -6.9678 -6.9678 -6.9678 -6.8938 -6.8938 -6.8938 -6.8938 -6.8788 -6.8788 -6.8358 -6.8358 -6.8132 -6.8132 -6.8132 -6.8132 -6.6409 -6.6409 -5.5735 -5.5735 -5.2966 -5.2966 -5.2966 -5.2966 -5.2945 -5.2945 -4.2150 -4.2150 -4.2062 -4.2062 -4.2062 -4.2062 0.7117 0.7117 0.7117 0.7117 0.7193 0.7193 1.0112 1.0112 1.6144 1.6144 2.1765 2.1765 2.1765 2.1765 3.8845 3.8845 3.8845 3.8845 3.9625 3.9625 4.3880 4.3880 4.4845 4.4845 4.4845 4.4845 5.5718 5.5718 5.6011 5.6011 5.6011 5.6011 5.6088 5.6088 5.7517 5.7517 5.7517 5.7517 6.0115 6.0115 6.0115 6.0115 6.1879 6.1879 6.2243 6.2243 6.2243 6.2243 8.1637 8.1637 8.1743 8.1743 8.1743 8.1743 8.3579 8.3579 10.0054 10.0054 10.6169 10.6169 10.6941 10.6941 10.6942 10.6942 10.8802 10.8802 12.1738 12.1738 12.1870 12.1870 12.3806 12.3810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 15776 PWs) bands (ev): -68.5504 -68.5504 -68.5504 -68.5504 -35.4934 -35.4934 -35.4933 -35.4933 -35.2054 -35.2054 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -8.0491 -8.0491 -8.0154 -8.0154 -8.0060 -8.0060 -7.8175 -7.8175 -7.7954 -7.7954 -7.7895 -7.7895 -7.7574 -7.7574 -7.7349 -7.7349 -7.1555 -7.1555 -7.1322 -7.1322 -7.1213 -7.1213 -7.0716 -7.0716 -7.0097 -7.0097 -6.9762 -6.9762 -6.9255 -6.9255 -6.9055 -6.9055 -6.8744 -6.8744 -6.8368 -6.8368 -6.8229 -6.8229 -6.8222 -6.8222 -6.5582 -6.5582 -5.7208 -5.7208 -5.3722 -5.3722 -5.1258 -5.1258 -5.1244 -5.1244 -4.3672 -4.3672 -4.3631 -4.3631 -4.2045 -4.2045 0.8212 0.8212 0.8247 0.8247 0.9811 0.9811 1.3104 1.3104 1.8619 1.8619 2.4143 2.4143 2.4158 2.4158 3.5326 3.5326 3.8052 3.8052 3.8667 3.8667 4.2445 4.2445 4.3127 4.3127 4.5462 4.5462 4.6098 4.6098 5.1736 5.1736 5.3826 5.3826 5.4083 5.4083 5.4228 5.4228 5.4662 5.4662 5.7942 5.7942 5.8346 5.8346 6.0407 6.0407 6.1130 6.1130 6.1494 6.1494 8.6686 8.6686 8.7157 8.7157 8.7225 8.7225 9.2448 9.2448 10.4361 10.4361 10.7172 10.7172 11.2724 11.2724 11.2917 11.2917 11.3897 11.3897 12.0132 12.0132 12.1423 12.1423 12.2196 12.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 15808 PWs) bands (ev): -68.5504 -68.5504 -68.5504 -68.5504 -35.4934 -35.4934 -35.4933 -35.4933 -35.2054 -35.2054 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -8.0470 -8.0470 -7.9546 -7.9546 -7.9290 -7.9290 -7.8798 -7.8798 -7.8353 -7.8353 -7.7861 -7.7861 -7.7709 -7.7709 -7.7346 -7.7346 -7.1557 -7.1557 -7.1361 -7.1361 -7.0922 -7.0922 -7.0782 -7.0782 -7.0594 -7.0594 -7.0003 -7.0003 -6.9376 -6.9376 -6.9116 -6.9116 -6.8618 -6.8618 -6.8499 -6.8499 -6.8274 -6.8274 -6.8267 -6.8267 -6.3808 -6.3808 -6.0029 -6.0029 -5.3886 -5.3886 -4.7990 -4.7990 -4.7979 -4.7979 -4.6815 -4.6815 -4.6795 -4.6795 -4.2099 -4.2099 0.9516 0.9516 0.9532 0.9532 1.1995 1.1995 1.7411 1.7411 2.6448 2.6448 2.6492 2.6492 2.7193 2.7193 2.7330 2.7330 3.6243 3.6243 3.8018 3.8018 3.8759 3.8759 4.1137 4.1137 4.1775 4.1775 4.6554 4.6554 4.6910 4.6910 4.9396 4.9396 4.9983 4.9983 5.1360 5.1360 5.1515 5.1515 5.7434 5.7434 5.8002 5.8002 5.8521 5.8521 6.1168 6.1168 6.1561 6.1561 9.4167 9.4167 9.4255 9.4255 9.5574 9.5574 9.6422 9.6422 10.3614 10.3614 10.6313 10.6313 10.9052 10.9052 10.9054 10.9054 12.2114 12.2114 12.6435 12.6435 12.8124 12.8124 12.9499 12.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 15776 PWs) bands (ev): -68.5504 -68.5504 -68.5504 -68.5504 -35.4934 -35.4934 -35.4933 -35.4933 -35.2054 -35.2054 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -8.0491 -8.0491 -8.0154 -8.0154 -8.0060 -8.0060 -7.8175 -7.8175 -7.7954 -7.7954 -7.7895 -7.7895 -7.7574 -7.7574 -7.7349 -7.7349 -7.1556 -7.1556 -7.1322 -7.1322 -7.1213 -7.1213 -7.0716 -7.0716 -7.0097 -7.0097 -6.9762 -6.9762 -6.9255 -6.9255 -6.9055 -6.9055 -6.8743 -6.8743 -6.8368 -6.8368 -6.8229 -6.8229 -6.8222 -6.8222 -6.5582 -6.5582 -5.7207 -5.7207 -5.3723 -5.3723 -5.1258 -5.1258 -5.1244 -5.1244 -4.3672 -4.3672 -4.3631 -4.3631 -4.2045 -4.2045 0.8212 0.8212 0.8247 0.8247 0.9811 0.9811 1.3104 1.3104 1.8619 1.8619 2.4143 2.4143 2.4158 2.4158 3.5326 3.5326 3.8052 3.8052 3.8667 3.8667 4.2445 4.2445 4.3127 4.3127 4.5462 4.5462 4.6098 4.6098 5.1736 5.1736 5.3826 5.3826 5.4083 5.4083 5.4228 5.4228 5.4662 5.4662 5.7942 5.7942 5.8346 5.8346 6.0407 6.0407 6.1130 6.1130 6.1494 6.1494 8.6686 8.6686 8.7157 8.7157 8.7225 8.7225 9.2448 9.2448 10.4361 10.4361 10.7172 10.7172 11.2724 11.2724 11.2917 11.2917 11.3897 11.3897 12.0132 12.0132 12.1423 12.1423 12.2196 12.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 15713 PWs) bands (ev): -68.5504 -68.5504 -68.5504 -68.5504 -35.4933 -35.4933 -35.4933 -35.4933 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -8.0177 -8.0177 -8.0145 -8.0145 -8.0103 -8.0103 -7.8170 -7.8170 -7.8046 -7.8046 -7.7949 -7.7949 -7.7494 -7.7494 -7.7471 -7.7471 -7.1506 -7.1506 -7.1274 -7.1274 -7.1268 -7.1268 -7.0755 -7.0755 -7.0081 -7.0081 -6.9894 -6.9894 -6.9266 -6.9266 -6.9243 -6.9243 -6.8721 -6.8721 -6.8368 -6.8368 -6.8275 -6.8275 -6.8249 -6.8249 -6.5204 -6.5204 -5.7211 -5.7211 -5.2268 -5.2268 -5.2263 -5.2263 -5.1808 -5.1808 -4.4773 -4.4773 -4.2560 -4.2560 -4.2512 -4.2512 0.9126 0.9126 0.9164 0.9164 1.0555 1.0555 1.3130 1.3130 1.9206 1.9206 2.4316 2.4316 2.6507 2.6507 3.4785 3.4785 3.7781 3.7781 3.8071 3.8071 3.9979 3.9979 4.4404 4.4404 4.5355 4.5355 4.6377 4.6377 4.8432 4.8432 5.1838 5.1838 5.2035 5.2035 5.3055 5.3055 5.5669 5.5669 5.6288 5.6288 5.8386 5.8386 5.8555 5.8555 6.0415 6.0415 6.1611 6.1611 8.6865 8.6865 9.0225 9.0225 9.0273 9.0273 9.5080 9.5080 10.8124 10.8124 11.1565 11.1565 11.3388 11.3388 11.4016 11.4016 11.4519 11.4519 12.2031 12.2031 12.2949 12.2949 12.2985 12.2985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 15741 PWs) bands (ev): -68.5504 -68.5504 -68.5504 -68.5504 -35.4933 -35.4933 -35.4933 -35.4933 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -8.0131 -8.0131 -7.9566 -7.9566 -7.9371 -7.9371 -7.8734 -7.8734 -7.8393 -7.8393 -7.7965 -7.7965 -7.7704 -7.7704 -7.7420 -7.7420 -7.1475 -7.1475 -7.1324 -7.1324 -7.1080 -7.1080 -7.0820 -7.0820 -7.0557 -7.0557 -7.0055 -7.0055 -6.9467 -6.9467 -6.9303 -6.9303 -6.8631 -6.8631 -6.8461 -6.8461 -6.8333 -6.8333 -6.8303 -6.8303 -6.3202 -6.3202 -5.9559 -5.9559 -5.3821 -5.3821 -5.0363 -5.0363 -4.8809 -4.8809 -4.6545 -4.6545 -4.4319 -4.4319 -4.2885 -4.2885 0.9767 0.9767 1.0384 1.0384 1.4338 1.4338 1.7494 1.7494 2.4356 2.4356 2.7868 2.7868 2.9479 2.9479 3.1285 3.1285 3.4017 3.4017 3.5644 3.5644 3.8299 3.8299 3.9020 3.9020 4.1396 4.1396 4.6009 4.6009 4.6865 4.6865 4.8274 4.8274 4.9531 4.9531 5.1398 5.1398 5.1847 5.1847 5.4763 5.4763 5.6321 5.6321 5.7125 5.7125 5.8546 5.8546 6.1379 6.1379 9.4788 9.4788 9.7102 9.7102 9.7216 9.7216 9.9751 9.9751 11.0299 11.0299 11.2944 11.2944 11.3960 11.3960 11.7538 11.7538 12.1883 12.1883 12.3530 12.3530 12.4434 12.4434 12.7537 12.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 15779 PWs) bands (ev): -68.5504 -68.5504 -68.5504 -68.5504 -35.4933 -35.4933 -35.4933 -35.4933 -35.2054 -35.2054 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -8.0246 -8.0246 -7.9874 -7.9874 -7.9422 -7.9422 -7.8621 -7.8621 -7.8214 -7.8214 -7.7850 -7.7850 -7.7760 -7.7760 -7.7385 -7.7385 -7.1518 -7.1518 -7.1329 -7.1329 -7.1120 -7.1120 -7.0659 -7.0659 -7.0575 -7.0575 -6.9911 -6.9911 -6.9428 -6.9428 -6.9241 -6.9241 -6.8679 -6.8679 -6.8421 -6.8421 -6.8308 -6.8308 -6.8289 -6.8289 -6.4072 -6.4072 -5.8670 -5.8670 -5.4385 -5.4385 -5.0680 -5.0680 -4.7912 -4.7912 -4.6876 -4.6876 -4.3541 -4.3541 -4.3122 -4.3122 0.9249 0.9249 0.9307 0.9307 1.3742 1.3742 1.6312 1.6312 2.2398 2.2398 2.7249 2.7249 2.7643 2.7643 3.1494 3.1494 3.5316 3.5316 3.8628 3.8628 3.8852 3.8852 3.9762 3.9762 4.1192 4.1192 4.5762 4.5762 4.8718 4.8718 4.9229 4.9229 5.2596 5.2596 5.2693 5.2693 5.2871 5.2871 5.6071 5.6071 5.6354 5.6354 5.6686 5.6686 5.8361 5.8361 6.1502 6.1502 9.2877 9.2877 9.3935 9.3935 9.4131 9.4131 9.9251 9.9251 10.9345 10.9345 10.9935 10.9935 11.3907 11.3907 11.7035 11.7035 11.9213 11.9213 12.1903 12.1903 12.2554 12.2554 12.3459 12.3459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 15808 PWs) bands (ev): -68.5504 -68.5504 -68.5504 -68.5504 -35.4934 -35.4934 -35.4933 -35.4933 -35.2054 -35.2054 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -8.0470 -8.0470 -7.9546 -7.9546 -7.9290 -7.9290 -7.8797 -7.8797 -7.8353 -7.8353 -7.7861 -7.7861 -7.7709 -7.7709 -7.7346 -7.7346 -7.1557 -7.1557 -7.1361 -7.1361 -7.0922 -7.0922 -7.0782 -7.0782 -7.0593 -7.0593 -7.0003 -7.0003 -6.9377 -6.9377 -6.9117 -6.9117 -6.8618 -6.8618 -6.8499 -6.8499 -6.8274 -6.8274 -6.8267 -6.8267 -6.3808 -6.3808 -6.0029 -6.0029 -5.3886 -5.3886 -4.7990 -4.7990 -4.7979 -4.7979 -4.6815 -4.6815 -4.6795 -4.6795 -4.2099 -4.2099 0.9516 0.9516 0.9532 0.9532 1.1996 1.1996 1.7411 1.7411 2.6448 2.6448 2.6492 2.6492 2.7193 2.7193 2.7330 2.7330 3.6243 3.6243 3.8018 3.8018 3.8759 3.8759 4.1137 4.1137 4.1775 4.1775 4.6554 4.6554 4.6910 4.6910 4.9396 4.9396 4.9983 4.9983 5.1360 5.1360 5.1515 5.1515 5.7434 5.7434 5.8002 5.8002 5.8521 5.8521 6.1167 6.1167 6.1561 6.1561 9.4167 9.4167 9.4255 9.4255 9.5574 9.5574 9.6422 9.6422 10.3614 10.3614 10.6313 10.6313 10.9052 10.9052 10.9054 10.9054 12.2114 12.2114 12.6435 12.6435 12.8123 12.8124 12.9498 12.9498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 15741 PWs) bands (ev): -68.5504 -68.5504 -68.5504 -68.5504 -35.4933 -35.4933 -35.4933 -35.4933 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -8.0131 -8.0131 -7.9566 -7.9566 -7.9371 -7.9371 -7.8734 -7.8734 -7.8393 -7.8393 -7.7965 -7.7965 -7.7704 -7.7704 -7.7420 -7.7420 -7.1475 -7.1475 -7.1324 -7.1324 -7.1080 -7.1080 -7.0820 -7.0820 -7.0557 -7.0557 -7.0056 -7.0056 -6.9467 -6.9467 -6.9303 -6.9303 -6.8631 -6.8631 -6.8461 -6.8461 -6.8333 -6.8333 -6.8303 -6.8303 -6.3202 -6.3202 -5.9559 -5.9559 -5.3821 -5.3821 -5.0363 -5.0363 -4.8809 -4.8809 -4.6545 -4.6545 -4.4319 -4.4319 -4.2885 -4.2885 0.9767 0.9767 1.0384 1.0384 1.4338 1.4338 1.7494 1.7494 2.4356 2.4356 2.7868 2.7868 2.9479 2.9479 3.1285 3.1285 3.4017 3.4017 3.5644 3.5644 3.8299 3.8299 3.9020 3.9020 4.1396 4.1396 4.6009 4.6009 4.6865 4.6865 4.8274 4.8274 4.9531 4.9531 5.1398 5.1398 5.1847 5.1847 5.4763 5.4763 5.6321 5.6321 5.7125 5.7125 5.8546 5.8546 6.1379 6.1379 9.4788 9.4788 9.7102 9.7102 9.7216 9.7216 9.9751 9.9751 11.0299 11.0299 11.2944 11.2944 11.3960 11.3960 11.7538 11.7538 12.1883 12.1883 12.3530 12.3530 12.4434 12.4434 12.7537 12.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 15756 PWs) bands (ev): -68.5504 -68.5504 -68.5504 -68.5504 -35.4933 -35.4933 -35.4933 -35.4933 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -7.9647 -7.9647 -7.9647 -7.9647 -7.9127 -7.9127 -7.9127 -7.9127 -7.8270 -7.8270 -7.8270 -7.8270 -7.7561 -7.7561 -7.7561 -7.7561 -7.1286 -7.1286 -7.1286 -7.1286 -7.1119 -7.1119 -7.1119 -7.1119 -7.0335 -7.0335 -7.0335 -7.0335 -6.9487 -6.9487 -6.9487 -6.9487 -6.8520 -6.8520 -6.8520 -6.8520 -6.8344 -6.8344 -6.8344 -6.8344 -6.1279 -6.1279 -6.1278 -6.1278 -5.1533 -5.1533 -5.1533 -5.1533 -4.8988 -4.8988 -4.8988 -4.8988 -4.3044 -4.3044 -4.3044 -4.3044 1.1359 1.1359 1.1359 1.1359 1.6340 1.6340 1.6340 1.6340 2.6294 2.6294 2.6294 2.6294 3.1226 3.1226 3.1226 3.1226 3.7267 3.7267 3.7267 3.7267 3.7651 3.7651 3.7651 3.7651 4.0619 4.0619 4.0619 4.0619 4.5979 4.5979 4.5979 4.5979 4.8870 4.8870 4.8870 4.8870 5.0193 5.0193 5.0193 5.0193 5.7957 5.7957 5.7957 5.7957 6.0825 6.0825 6.0825 6.0825 9.7440 9.7440 9.7440 9.7440 9.9969 9.9969 9.9969 9.9969 11.7882 11.7882 11.7882 11.7882 11.9805 11.9805 11.9805 11.9805 12.1340 12.1340 12.1340 12.1340 13.1512 13.1512 13.1513 13.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 15741 PWs) bands (ev): -68.5504 -68.5504 -68.5504 -68.5504 -35.4933 -35.4933 -35.4933 -35.4933 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -8.0131 -8.0131 -7.9566 -7.9566 -7.9371 -7.9371 -7.8734 -7.8734 -7.8393 -7.8393 -7.7965 -7.7965 -7.7704 -7.7704 -7.7420 -7.7420 -7.1475 -7.1475 -7.1324 -7.1324 -7.1080 -7.1080 -7.0820 -7.0820 -7.0557 -7.0557 -7.0055 -7.0055 -6.9467 -6.9467 -6.9303 -6.9303 -6.8631 -6.8631 -6.8461 -6.8461 -6.8333 -6.8333 -6.8303 -6.8303 -6.3202 -6.3202 -5.9559 -5.9559 -5.3821 -5.3821 -5.0363 -5.0363 -4.8809 -4.8809 -4.6545 -4.6545 -4.4319 -4.4319 -4.2885 -4.2885 0.9767 0.9767 1.0384 1.0384 1.4338 1.4338 1.7494 1.7494 2.4356 2.4356 2.7868 2.7868 2.9479 2.9479 3.1285 3.1285 3.4017 3.4017 3.5644 3.5644 3.8299 3.8299 3.9020 3.9020 4.1396 4.1396 4.6009 4.6009 4.6865 4.6865 4.8274 4.8274 4.9531 4.9531 5.1398 5.1398 5.1847 5.1847 5.4763 5.4763 5.6321 5.6321 5.7125 5.7125 5.8546 5.8546 6.1379 6.1379 9.4788 9.4788 9.7102 9.7102 9.7216 9.7216 9.9751 9.9751 11.0299 11.0299 11.2944 11.2944 11.3960 11.3960 11.7538 11.7538 12.1883 12.1883 12.3530 12.3530 12.4434 12.4434 12.7537 12.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 15779 PWs) bands (ev): -68.5504 -68.5504 -68.5504 -68.5504 -35.4933 -35.4933 -35.4933 -35.4933 -35.2054 -35.2054 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -8.0246 -8.0246 -7.9874 -7.9874 -7.9422 -7.9422 -7.8621 -7.8621 -7.8214 -7.8214 -7.7850 -7.7850 -7.7760 -7.7760 -7.7386 -7.7386 -7.1518 -7.1518 -7.1329 -7.1329 -7.1120 -7.1120 -7.0658 -7.0658 -7.0575 -7.0575 -6.9911 -6.9911 -6.9428 -6.9428 -6.9241 -6.9241 -6.8679 -6.8679 -6.8420 -6.8420 -6.8308 -6.8308 -6.8289 -6.8289 -6.4072 -6.4072 -5.8670 -5.8670 -5.4385 -5.4385 -5.0680 -5.0680 -4.7912 -4.7912 -4.6876 -4.6876 -4.3541 -4.3541 -4.3122 -4.3122 0.9249 0.9249 0.9307 0.9307 1.3742 1.3742 1.6312 1.6312 2.2398 2.2398 2.7249 2.7249 2.7643 2.7643 3.1494 3.1494 3.5316 3.5316 3.8628 3.8628 3.8852 3.8852 3.9762 3.9762 4.1192 4.1192 4.5762 4.5762 4.8718 4.8718 4.9229 4.9229 5.2596 5.2596 5.2693 5.2693 5.2871 5.2871 5.6071 5.6071 5.6354 5.6354 5.6686 5.6686 5.8361 5.8361 6.1502 6.1502 9.2877 9.2877 9.3935 9.3935 9.4131 9.4131 9.9251 9.9251 10.9345 10.9345 10.9935 10.9935 11.3907 11.3907 11.7035 11.7035 11.9213 11.9213 12.1903 12.1903 12.2554 12.2554 12.3459 12.3459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 15776 PWs) bands (ev): -68.5504 -68.5504 -68.5504 -68.5504 -35.4933 -35.4933 -35.4933 -35.4933 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -35.2053 -7.9795 -7.9795 -7.9597 -7.9597 -7.9040 -7.9040 -7.8998 -7.8998 -7.8496 -7.8496 -7.8124 -7.8124 -7.7715 -7.7715 -7.7436 -7.7436 -7.1449 -7.1449 -7.1279 -7.1279 -7.1059 -7.1059 -7.0953 -7.0953 -7.0588 -7.0588 -7.0186 -7.0186 -6.9557 -6.9557 -6.9305 -6.9305 -6.8576 -6.8576 -6.8535 -6.8535 -6.8341 -6.8341 -6.8334 -6.8334 -6.1286 -6.1286 -6.1169 -6.1169 -5.2761 -5.2761 -5.2700 -5.2700 -4.6780 -4.6780 -4.6777 -4.6777 -4.4130 -4.4130 -4.4120 -4.4120 1.0437 1.0437 1.0439 1.0439 1.7495 1.7495 1.7521 1.7521 2.8323 2.8323 2.8486 2.8486 3.1360 3.1360 3.1875 3.1875 3.2188 3.2188 3.2453 3.2453 3.5722 3.5722 3.5745 3.5745 4.3447 4.3447 4.3866 4.3866 4.6642 4.6642 4.6983 4.6983 5.0549 5.0549 5.0615 5.0615 5.2593 5.2593 5.2649 5.2649 5.5194 5.5194 5.5258 5.5258 5.9250 5.9250 5.9264 5.9264 9.9286 9.9286 9.9390 9.9390 9.9884 9.9884 9.9982 9.9982 11.6251 11.6251 11.6321 11.6321 11.7839 11.7839 11.7978 11.7978 12.6124 12.6124 12.6150 12.6150 12.7665 12.7665 12.8138 12.8138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7913 ev ! total energy = -982.40631249 Ry Harris-Foulkes estimate = -982.40631249 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -449.33617217 Ry hartree contribution = 287.33725415 Ry xc contribution = -261.52482947 Ry ewald contribution = -558.88256500 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file MgxInS2x2.save init_run : 3.96s CPU 4.11s WALL ( 1 calls) electrons : 134.80s CPU 137.29s WALL ( 1 calls) Called by init_run: wfcinit : 3.37s CPU 3.43s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 116.17s CPU 117.17s WALL ( 11 calls) sum_band : 16.43s CPU 17.23s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.15s CPU 0.15s WALL ( 11 calls) newd : 1.96s CPU 2.68s WALL ( 11 calls) mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.25s WALL ( 299 calls) cegterg : 110.91s CPU 111.83s WALL ( 143 calls) Called by sum_band: sum_band:bec : 2.13s CPU 2.13s WALL ( 143 calls) addusdens : 0.80s CPU 1.46s WALL ( 11 calls) Called by *egterg: h_psi : 66.94s CPU 67.76s WALL ( 697 calls) s_psi : 7.65s CPU 7.65s WALL ( 697 calls) g_psi : 0.11s CPU 0.10s WALL ( 541 calls) cdiaghg : 27.36s CPU 27.46s WALL ( 671 calls) cegterg:over : 4.63s CPU 4.60s WALL ( 541 calls) cegterg:upda : 3.32s CPU 3.35s WALL ( 541 calls) cegterg:last : 1.33s CPU 1.31s WALL ( 143 calls) cdiaghg:chol : 1.16s CPU 1.16s WALL ( 671 calls) cdiaghg:inve : 0.89s CPU 0.92s WALL ( 671 calls) cdiaghg:para : 1.92s CPU 1.92s WALL ( 1342 calls) Called by h_psi: h_psi:vloc : 52.90s CPU 53.73s WALL ( 697 calls) h_psi:vnl : 13.82s CPU 13.87s WALL ( 697 calls) add_vuspsi : 7.08s CPU 7.13s WALL ( 697 calls) General routines calbec : 9.06s CPU 9.07s WALL ( 840 calls) fft : 0.46s CPU 0.47s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 59.54s CPU 60.60s WALL ( 262272 calls) interpolate : 0.14s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 37.66s CPU 38.72s WALL ( 262695 calls) PWSCF : 2m26.99s CPU 2m31.16s WALL This run was terminated on: 23:14:52 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=