Program PWSCF v.5.1.1 starts on 28Jul2015 at 0:13:18 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Sn.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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 173 106 29 6085 2896 429 Max 174 107 30 6086 2921 432 Sum 5563 3403 955 194747 93119 13803 bravais-lattice index = 14 lattice parameter (alat) = 14.4507 a.u. unit-cell volume = 1520.7920 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 14.450743 celldm(2)= 1.000000 celldm(3)= 0.581927 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.581927 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.718428 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Sn 14.00 118.71000 Sn( 1.00) Mg 10.00 24.30500 Mg( 1.00) 6 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 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_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C3 2 C3^2 3 i 4 S6^5 5 S6 6 -E -1 -C3 -2 -C3^2 -3 -i -4 -S6^5 -5 -S6 -6 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2864047), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5728093), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8592140), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2864047), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 0.5728093), wk = 0.0625000 k( 8) = ( 0.0000000 0.2886751 -0.8592140), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2864047), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5728093), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8592140), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2864047), wk = 0.0625000 k( 15) = ( 0.2500000 0.4330127 0.5728093), wk = 0.0625000 k( 16) = ( 0.2500000 0.4330127 -0.8592140), wk = 0.0625000 k( 17) = ( 0.0000000 -0.2886751 0.2864047), wk = 0.0625000 k( 18) = ( 0.0000000 -0.2886751 0.5728093), wk = 0.0625000 k( 19) = ( -0.2500000 -0.4330127 0.2864047), wk = 0.0625000 k( 20) = ( -0.2500000 -0.4330127 0.5728093), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 17) = ( 0.0000000 -0.2500000 0.1666667), wk = 0.0625000 k( 18) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( -0.2500000 -0.2500000 0.1666667), wk = 0.0625000 k( 20) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.0625000 Dense grid: 194747 G-vectors FFT dimensions: ( 96, 96, 54) Smooth grid: 93119 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 744, 106) NL pseudopotentials 0.86 Mb ( 372, 152) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 6086) G-vector shells 0.02 Mb ( 2723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.81 Mb ( 744, 424) Each subspace H/S matrix 2.74 Mb ( 424, 424) Each matrix 0.49 Mb ( 152, 2, 106) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 87.99227, renormalised to 88.00000 Starting wfc are 96 randomized atomic wfcs + 10 random wfc total cpu time spent up to now is 8.5 secs per-process dynamical memory: 87.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 3.9 total cpu time spent up to now is 41.0 secs total energy = -1086.08819457 Ry Harris-Foulkes estimate = -1086.14763174 Ry estimated scf accuracy < 0.17957643 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 3.5 total cpu time spent up to now is 54.4 secs total energy = -1086.10458372 Ry Harris-Foulkes estimate = -1086.10857538 Ry estimated scf accuracy < 0.02731796 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 4.2 total cpu time spent up to now is 67.4 secs total energy = -1086.10324970 Ry Harris-Foulkes estimate = -1086.10524265 Ry estimated scf accuracy < 0.00997723 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 3.1 total cpu time spent up to now is 80.9 secs total energy = -1086.10396597 Ry Harris-Foulkes estimate = -1086.10406522 Ry estimated scf accuracy < 0.00036658 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.17E-07, avg # of iterations = 6.5 total cpu time spent up to now is 98.6 secs total energy = -1086.10404409 Ry Harris-Foulkes estimate = -1086.10403948 Ry estimated scf accuracy < 0.00003484 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-08, avg # of iterations = 2.5 total cpu time spent up to now is 110.9 secs total energy = -1086.10404932 Ry Harris-Foulkes estimate = -1086.10404843 Ry estimated scf accuracy < 0.00000262 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 3.2 total cpu time spent up to now is 124.6 secs total energy = -1086.10405028 Ry Harris-Foulkes estimate = -1086.10404988 Ry estimated scf accuracy < 0.00000037 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-10, avg # of iterations = 2.5 total cpu time spent up to now is 137.1 secs total energy = -1086.10405046 Ry Harris-Foulkes estimate = -1086.10405033 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 2.3 total cpu time spent up to now is 149.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11643 PWs) bands (ev): -71.0045 -71.0045 -71.0041 -71.0041 -71.0041 -71.0041 -71.0038 -71.0038 -71.0038 -71.0038 -71.0037 -71.0037 -37.9458 -37.9458 -37.9452 -37.9452 -37.9451 -37.9451 -37.9440 -37.9440 -37.9440 -37.9440 -37.9408 -37.9408 -37.6631 -37.6631 -37.6627 -37.6627 -37.6619 -37.6619 -37.6605 -37.6605 -37.6602 -37.6602 -37.6588 -37.6588 -37.6524 -37.6524 -37.6511 -37.6511 -37.6509 -37.6509 -37.6501 -37.6501 -37.6484 -37.6484 -37.6477 -37.6477 -16.2523 -16.2523 -16.2511 -16.2511 -16.2293 -16.2293 -16.2284 -16.2284 -15.2237 -15.2237 -15.2223 -15.2223 -15.2039 -15.2039 -15.2018 -15.2018 -15.1945 -15.1945 -15.1940 -15.1940 -3.3990 -3.3990 -2.1530 -2.1530 1.1919 1.1919 1.3035 1.3035 2.4176 2.4176 2.5114 2.5114 3.4693 3.4693 4.2886 4.2886 5.6084 5.6084 6.2112 6.2112 6.8179 6.8179 7.0086 7.0086 7.6791 7.6791 8.7707 8.7707 8.7785 8.7785 8.8045 8.8045 8.8212 8.8212 9.1350 9.1350 9.6432 9.6439 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 0.8600 0.8600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2864 ( 11655 PWs) bands (ev): -71.0045 -71.0045 -71.0041 -71.0041 -71.0040 -71.0040 -71.0038 -71.0038 -71.0038 -71.0038 -71.0038 -71.0038 -37.9456 -37.9456 -37.9451 -37.9451 -37.9451 -37.9451 -37.9441 -37.9441 -37.9440 -37.9440 -37.9412 -37.9412 -37.6631 -37.6631 -37.6628 -37.6628 -37.6617 -37.6617 -37.6605 -37.6605 -37.6603 -37.6603 -37.6590 -37.6590 -37.6525 -37.6525 -37.6510 -37.6510 -37.6505 -37.6505 -37.6501 -37.6501 -37.6486 -37.6486 -37.6479 -37.6479 -16.2524 -16.2524 -16.2512 -16.2512 -16.2286 -16.2286 -16.2280 -16.2280 -15.2236 -15.2236 -15.2223 -15.2223 -15.2046 -15.2046 -15.2027 -15.2027 -15.1928 -15.1928 -15.1927 -15.1927 -3.2187 -3.2187 -2.0377 -2.0377 1.3913 1.3913 1.5079 1.5079 2.5951 2.5951 2.6985 2.6985 2.8755 2.8755 3.4284 3.4284 4.4632 4.4632 6.1930 6.1930 6.3298 6.3298 7.7676 7.7676 7.8225 7.8225 8.0543 8.0543 8.1859 8.1859 8.2608 8.2608 8.7836 8.7837 8.8106 8.8106 9.0817 9.0842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5728 ( 11648 PWs) bands (ev): -71.0043 -71.0043 -71.0040 -71.0040 -71.0040 -71.0040 -71.0039 -71.0039 -71.0039 -71.0039 -71.0039 -71.0039 -37.9449 -37.9449 -37.9449 -37.9449 -37.9447 -37.9447 -37.9443 -37.9443 -37.9443 -37.9443 -37.9421 -37.9421 -37.6631 -37.6631 -37.6628 -37.6628 -37.6611 -37.6611 -37.6607 -37.6607 -37.6604 -37.6604 -37.6595 -37.6595 -37.6521 -37.6521 -37.6505 -37.6505 -37.6505 -37.6505 -37.6497 -37.6497 -37.6491 -37.6491 -37.6485 -37.6485 -16.2523 -16.2523 -16.2516 -16.2516 -16.2274 -16.2274 -16.2271 -16.2271 -15.2231 -15.2231 -15.2223 -15.2223 -15.2056 -15.2056 -15.2046 -15.2046 -15.1898 -15.1898 -15.1897 -15.1897 -2.7142 -2.7142 -1.8422 -1.8422 1.4599 1.4599 1.9936 1.9936 2.1027 2.1027 2.2559 2.2559 3.0395 3.0395 3.1630 3.1630 4.5491 4.5491 4.9222 4.9222 4.9633 4.9633 6.0565 6.0565 6.0895 6.0895 6.9210 6.9210 8.5554 8.5554 8.6924 8.6924 9.5581 9.5581 9.6167 9.6167 9.6184 9.6184 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8592 ( 11636 PWs) bands (ev): -71.0042 -71.0042 -71.0041 -71.0041 -71.0040 -71.0040 -71.0040 -71.0040 -71.0039 -71.0039 -71.0039 -71.0039 -37.9446 -37.9446 -37.9446 -37.9446 -37.9446 -37.9446 -37.9446 -37.9446 -37.9437 -37.9437 -37.9432 -37.9432 -37.6631 -37.6631 -37.6628 -37.6628 -37.6608 -37.6608 -37.6605 -37.6605 -37.6605 -37.6605 -37.6602 -37.6602 -37.6514 -37.6514 -37.6513 -37.6513 -37.6499 -37.6499 -37.6497 -37.6497 -37.6491 -37.6491 -37.6491 -37.6491 -16.2521 -16.2521 -16.2520 -16.2520 -16.2266 -16.2266 -16.2266 -16.2266 -15.2227 -15.2227 -15.2227 -15.2227 -15.2057 -15.2057 -15.2056 -15.2056 -15.1882 -15.1882 -15.1881 -15.1881 -2.1021 -2.1021 -2.0538 -2.0538 1.2430 1.2430 1.2981 1.2981 2.7852 2.7852 2.8487 2.8487 2.9319 2.9319 2.9984 2.9984 4.7900 4.7900 4.7958 4.7958 4.8452 4.8452 4.8529 4.8529 5.4788 5.4788 5.5555 5.5555 9.4507 9.4507 9.5512 9.5512 9.6216 9.6216 9.7247 9.7247 10.4980 10.4982 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 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 11663 PWs) bands (ev): -71.0045 -71.0045 -71.0042 -71.0042 -71.0041 -71.0041 -71.0038 -71.0038 -71.0038 -71.0038 -71.0037 -71.0037 -37.9459 -37.9459 -37.9455 -37.9455 -37.9453 -37.9453 -37.9438 -37.9438 -37.9434 -37.9434 -37.9412 -37.9412 -37.6630 -37.6630 -37.6627 -37.6627 -37.6622 -37.6622 -37.6604 -37.6604 -37.6601 -37.6601 -37.6589 -37.6589 -37.6522 -37.6522 -37.6515 -37.6515 -37.6504 -37.6504 -37.6503 -37.6503 -37.6484 -37.6484 -37.6478 -37.6478 -16.2522 -16.2522 -16.2512 -16.2512 -16.2293 -16.2293 -16.2285 -16.2285 -15.2236 -15.2236 -15.2224 -15.2224 -15.2038 -15.2038 -15.2021 -15.2021 -15.1945 -15.1945 -15.1941 -15.1941 -3.2757 -3.2757 -2.3703 -2.3703 1.0218 1.0218 1.2340 1.2340 2.4416 2.4416 3.0164 3.0164 4.4100 4.4100 4.4768 4.4768 5.3253 5.3253 5.5577 5.5577 6.2236 6.2236 6.3816 6.3816 7.7147 7.7147 8.1213 8.1213 8.5628 8.5629 8.6648 8.6648 8.7261 8.7261 9.0554 9.0555 9.5217 9.5217 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 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2864 ( 11639 PWs) bands (ev): -71.0044 -71.0044 -71.0041 -71.0041 -71.0041 -71.0041 -71.0038 -71.0038 -71.0038 -71.0038 -71.0037 -71.0037 -37.9457 -37.9457 -37.9454 -37.9454 -37.9452 -37.9452 -37.9439 -37.9439 -37.9435 -37.9435 -37.9415 -37.9415 -37.6630 -37.6630 -37.6627 -37.6627 -37.6619 -37.6619 -37.6605 -37.6605 -37.6602 -37.6602 -37.6591 -37.6591 -37.6523 -37.6523 -37.6511 -37.6511 -37.6503 -37.6503 -37.6501 -37.6501 -37.6487 -37.6487 -37.6479 -37.6479 -16.2522 -16.2522 -16.2513 -16.2513 -16.2285 -16.2285 -16.2280 -16.2280 -15.2234 -15.2234 -15.2223 -15.2223 -15.2043 -15.2043 -15.2029 -15.2029 -15.1928 -15.1928 -15.1926 -15.1926 -3.0991 -3.0991 -2.2371 -2.2371 1.2253 1.2253 1.3998 1.3998 2.5165 2.5165 3.0715 3.0715 3.1824 3.1824 3.8557 3.8557 4.7513 4.7513 5.7629 5.7629 6.0024 6.0024 7.0016 7.0016 7.1745 7.1745 7.9493 7.9493 8.2085 8.2086 8.3022 8.3022 8.8871 8.8871 9.0410 9.0410 9.2597 9.2597 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5728 ( 11640 PWs) bands (ev): -71.0043 -71.0043 -71.0041 -71.0041 -71.0040 -71.0040 -71.0039 -71.0039 -71.0039 -71.0039 -71.0039 -71.0039 -37.9451 -37.9451 -37.9450 -37.9450 -37.9448 -37.9448 -37.9442 -37.9442 -37.9438 -37.9438 -37.9424 -37.9424 -37.6629 -37.6629 -37.6626 -37.6626 -37.6615 -37.6615 -37.6608 -37.6608 -37.6604 -37.6604 -37.6595 -37.6595 -37.6520 -37.6520 -37.6507 -37.6507 -37.6502 -37.6502 -37.6497 -37.6497 -37.6494 -37.6494 -37.6483 -37.6483 -16.2522 -16.2522 -16.2517 -16.2517 -16.2273 -16.2273 -16.2271 -16.2271 -15.2230 -15.2230 -15.2224 -15.2224 -15.2054 -15.2054 -15.2047 -15.2047 -15.1897 -15.1897 -15.1897 -15.1897 -2.6116 -2.6116 -1.9607 -1.9607 1.2681 1.2681 1.8285 1.8285 1.8873 1.8873 2.3306 2.3306 3.3421 3.3421 3.4680 3.4680 4.6577 4.6577 4.9771 4.9771 5.6155 5.6155 5.9556 5.9556 6.5949 6.5949 7.0671 7.0671 7.4562 7.4562 7.9499 7.9499 9.0695 9.0695 9.4091 9.4091 9.6329 9.6330 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 0.7853 0.7853 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.8592 ( 11616 PWs) bands (ev): -71.0041 -71.0041 -71.0041 -71.0041 -71.0040 -71.0040 -71.0039 -71.0039 -71.0039 -71.0039 -71.0039 -71.0039 -37.9447 -37.9447 -37.9446 -37.9446 -37.9445 -37.9445 -37.9445 -37.9445 -37.9436 -37.9436 -37.9433 -37.9433 -37.6628 -37.6628 -37.6626 -37.6626 -37.6612 -37.6612 -37.6611 -37.6611 -37.6602 -37.6602 -37.6600 -37.6600 -37.6513 -37.6513 -37.6512 -37.6512 -37.6500 -37.6500 -37.6499 -37.6499 -37.6490 -37.6490 -37.6489 -37.6489 -16.2519 -16.2519 -16.2519 -16.2519 -16.2266 -16.2266 -16.2266 -16.2266 -15.2226 -15.2226 -15.2225 -15.2225 -15.2057 -15.2057 -15.2056 -15.2056 -15.1882 -15.1882 -15.1881 -15.1881 -2.0632 -2.0632 -2.0258 -2.0258 1.0020 1.0020 1.0437 1.0437 2.7083 2.7083 2.7808 2.7808 3.0656 3.0656 3.1311 3.1311 4.6492 4.6492 4.7156 4.7156 5.2769 5.2769 5.3507 5.3507 6.5187 6.5187 6.5945 6.5945 7.8300 7.8300 7.9169 7.9169 8.3517 8.3517 8.4391 8.4391 10.3098 10.3099 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 0.0000 0.0000 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 0.0000 ( 11640 PWs) bands (ev): -71.0044 -71.0044 -71.0043 -71.0043 -71.0041 -71.0041 -71.0038 -71.0038 -71.0037 -71.0037 -71.0037 -71.0037 -37.9459 -37.9459 -37.9458 -37.9458 -37.9454 -37.9454 -37.9436 -37.9436 -37.9425 -37.9425 -37.9418 -37.9418 -37.6629 -37.6629 -37.6627 -37.6627 -37.6624 -37.6624 -37.6605 -37.6605 -37.6597 -37.6597 -37.6591 -37.6591 -37.6521 -37.6521 -37.6515 -37.6515 -37.6506 -37.6506 -37.6498 -37.6498 -37.6486 -37.6486 -37.6478 -37.6478 -16.2520 -16.2520 -16.2513 -16.2513 -16.2290 -16.2290 -16.2287 -16.2287 -15.2233 -15.2233 -15.2225 -15.2225 -15.2033 -15.2033 -15.2025 -15.2025 -15.1943 -15.1943 -15.1941 -15.1941 -3.0580 -3.0580 -2.6733 -2.6733 0.8756 0.8756 1.1185 1.1185 2.9170 2.9170 3.7125 3.7125 4.4552 4.4552 4.6403 4.6403 5.0616 5.0616 5.2622 5.2622 6.0274 6.0274 6.4964 6.4964 7.1746 7.1746 7.2040 7.2040 8.0132 8.0132 8.4124 8.4124 8.5544 8.5544 8.9640 8.9640 9.6440 9.6440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2864 ( 11622 PWs) bands (ev): -71.0043 -71.0043 -71.0042 -71.0042 -71.0041 -71.0041 -71.0038 -71.0038 -71.0038 -71.0038 -71.0038 -71.0038 -37.9457 -37.9457 -37.9456 -37.9456 -37.9452 -37.9452 -37.9437 -37.9437 -37.9427 -37.9427 -37.9421 -37.9421 -37.6628 -37.6628 -37.6627 -37.6627 -37.6621 -37.6621 -37.6606 -37.6606 -37.6600 -37.6600 -37.6592 -37.6592 -37.6522 -37.6522 -37.6511 -37.6511 -37.6505 -37.6505 -37.6498 -37.6498 -37.6490 -37.6490 -37.6479 -37.6479 -16.2519 -16.2519 -16.2514 -16.2514 -16.2284 -16.2284 -16.2281 -16.2281 -15.2230 -15.2230 -15.2225 -15.2225 -15.2039 -15.2039 -15.2032 -15.2032 -15.1928 -15.1928 -15.1926 -15.1926 -2.8888 -2.8888 -2.5209 -2.5209 1.0823 1.0823 1.2727 1.2727 2.7659 2.7659 3.2001 3.2001 3.7916 3.7916 4.0105 4.0105 4.7417 4.7417 5.4649 5.4649 6.0239 6.0239 6.5384 6.5384 7.0137 7.0137 7.0845 7.0845 8.4371 8.4371 8.8521 8.8521 8.9330 8.9330 8.9715 8.9715 9.1073 9.1073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5728 ( 11634 PWs) bands (ev): -71.0042 -71.0042 -71.0041 -71.0041 -71.0040 -71.0040 -71.0039 -71.0039 -71.0039 -71.0039 -71.0038 -71.0038 -37.9452 -37.9452 -37.9451 -37.9451 -37.9448 -37.9448 -37.9441 -37.9441 -37.9433 -37.9433 -37.9427 -37.9427 -37.6627 -37.6627 -37.6625 -37.6625 -37.6618 -37.6618 -37.6610 -37.6610 -37.6603 -37.6603 -37.6595 -37.6595 -37.6519 -37.6519 -37.6507 -37.6507 -37.6502 -37.6502 -37.6498 -37.6498 -37.6495 -37.6495 -37.6482 -37.6482 -16.2521 -16.2521 -16.2517 -16.2517 -16.2272 -16.2272 -16.2270 -16.2270 -15.2229 -15.2229 -15.2225 -15.2225 -15.2052 -15.2052 -15.2048 -15.2048 -15.1897 -15.1897 -15.1896 -15.1896 -2.4372 -2.4372 -2.1531 -2.1531 1.2046 1.2046 1.6109 1.6109 1.7095 1.7095 2.3333 2.3333 3.6477 3.6477 3.8652 3.8652 4.9821 4.9821 5.1861 5.1861 5.6332 5.6332 6.0438 6.0438 6.8193 6.8193 6.9815 6.9815 7.5232 7.5232 7.9559 7.9559 8.1855 8.1855 8.4383 8.4383 9.4528 9.4528 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 0.4976 0.4976 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.8592 ( 11640 PWs) bands (ev): -71.0041 -71.0041 -71.0041 -71.0041 -71.0040 -71.0040 -71.0039 -71.0039 -71.0039 -71.0039 -71.0039 -71.0039 -37.9447 -37.9447 -37.9447 -37.9447 -37.9445 -37.9445 -37.9445 -37.9445 -37.9436 -37.9436 -37.9434 -37.9434 -37.6624 -37.6624 -37.6623 -37.6623 -37.6616 -37.6616 -37.6616 -37.6616 -37.6601 -37.6601 -37.6599 -37.6599 -37.6512 -37.6512 -37.6512 -37.6512 -37.6501 -37.6501 -37.6501 -37.6501 -37.6489 -37.6489 -37.6489 -37.6489 -16.2520 -16.2520 -16.2520 -16.2520 -16.2267 -16.2267 -16.2267 -16.2267 -15.2226 -15.2226 -15.2226 -15.2226 -15.2057 -15.2057 -15.2057 -15.2057 -15.1883 -15.1883 -15.1883 -15.1883 -2.0176 -2.0176 -2.0006 -2.0006 0.8150 0.8150 0.8350 0.8350 2.6047 2.6047 2.6842 2.6842 3.0866 3.0866 3.1601 3.1601 5.1451 5.1451 5.2098 5.2098 6.0870 6.0870 6.1673 6.1673 6.5920 6.5920 6.6456 6.6456 7.0660 7.0660 7.1383 7.1383 8.1335 8.1335 8.1919 8.1919 9.0356 9.0356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 11652 PWs) bands (ev): -71.0044 -71.0044 -71.0042 -71.0042 -71.0041 -71.0041 -71.0038 -71.0038 -71.0038 -71.0038 -71.0037 -71.0037 -37.9459 -37.9459 -37.9456 -37.9456 -37.9456 -37.9456 -37.9434 -37.9434 -37.9427 -37.9427 -37.9418 -37.9418 -37.6629 -37.6629 -37.6627 -37.6627 -37.6624 -37.6624 -37.6605 -37.6605 -37.6597 -37.6597 -37.6592 -37.6592 -37.6522 -37.6522 -37.6514 -37.6514 -37.6508 -37.6508 -37.6497 -37.6497 -37.6487 -37.6487 -37.6478 -37.6478 -16.2519 -16.2519 -16.2514 -16.2514 -16.2291 -16.2291 -16.2287 -16.2287 -15.2232 -15.2232 -15.2227 -15.2227 -15.2033 -15.2033 -15.2025 -15.2025 -15.1943 -15.1943 -15.1942 -15.1942 -3.0615 -3.0615 -2.6670 -2.6670 0.6160 0.6160 1.6939 1.6939 2.3617 2.3617 3.8886 3.8886 4.3460 4.3460 4.6450 4.6450 5.0588 5.0588 5.6856 5.6856 6.0322 6.0322 6.6420 6.6420 6.7951 6.7951 7.5271 7.5271 7.6893 7.6893 8.0927 8.0927 8.6214 8.6214 9.0439 9.0439 9.2688 9.2688 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 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2864 ( 11635 PWs) bands (ev): -71.0043 -71.0043 -71.0042 -71.0042 -71.0041 -71.0041 -71.0038 -71.0038 -71.0038 -71.0038 -71.0038 -71.0038 -37.9457 -37.9457 -37.9455 -37.9455 -37.9454 -37.9454 -37.9436 -37.9436 -37.9429 -37.9429 -37.9420 -37.9420 -37.6628 -37.6628 -37.6627 -37.6627 -37.6621 -37.6621 -37.6607 -37.6607 -37.6599 -37.6599 -37.6593 -37.6593 -37.6522 -37.6522 -37.6510 -37.6510 -37.6506 -37.6506 -37.6497 -37.6497 -37.6490 -37.6490 -37.6479 -37.6479 -16.2519 -16.2519 -16.2515 -16.2515 -16.2284 -16.2284 -16.2282 -16.2282 -15.2230 -15.2230 -15.2226 -15.2226 -15.2039 -15.2039 -15.2033 -15.2033 -15.1927 -15.1927 -15.1927 -15.1927 -2.8921 -2.8921 -2.5152 -2.5152 0.8241 0.8241 1.7942 1.7942 2.4125 2.4125 3.2798 3.2798 3.6557 3.6557 4.0368 4.0368 4.6024 4.6024 5.8761 5.8761 6.0099 6.0099 6.7526 6.7526 7.0927 7.0927 7.5352 7.5352 7.6140 7.6140 8.1914 8.1914 8.6692 8.6692 8.8381 8.8381 9.1286 9.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.5728 ( 11633 PWs) bands (ev): -71.0042 -71.0042 -71.0041 -71.0041 -71.0040 -71.0040 -71.0039 -71.0039 -71.0039 -71.0039 -71.0038 -71.0038 -37.9452 -37.9452 -37.9450 -37.9450 -37.9449 -37.9449 -37.9440 -37.9440 -37.9433 -37.9433 -37.9427 -37.9427 -37.6627 -37.6627 -37.6625 -37.6625 -37.6618 -37.6618 -37.6611 -37.6611 -37.6602 -37.6602 -37.6596 -37.6596 -37.6519 -37.6519 -37.6507 -37.6507 -37.6503 -37.6503 -37.6497 -37.6497 -37.6495 -37.6495 -37.6483 -37.6483 -16.2520 -16.2520 -16.2518 -16.2518 -16.2272 -16.2272 -16.2271 -16.2271 -15.2228 -15.2228 -15.2226 -15.2226 -15.2051 -15.2051 -15.2049 -15.2049 -15.1897 -15.1897 -15.1897 -15.1897 -2.4397 -2.4397 -2.1495 -2.1495 1.2931 1.2931 1.4181 1.4181 1.6526 1.6526 2.8165 2.8165 3.3891 3.3891 3.6096 3.6096 4.9160 4.9160 5.4740 5.4740 5.6487 5.6487 5.9857 5.9857 6.8399 6.8399 7.2638 7.2638 7.6070 7.6070 7.7691 7.7691 8.0021 8.0021 8.6138 8.6138 9.1830 9.1830 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 0.2407 0.2407 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.8592 ( 11654 PWs) bands (ev): -71.0041 -71.0041 -71.0041 -71.0041 -71.0040 -71.0040 -71.0039 -71.0039 -71.0039 -71.0039 -71.0039 -71.0039 -37.9447 -37.9447 -37.9446 -37.9446 -37.9446 -37.9446 -37.9445 -37.9445 -37.9436 -37.9436 -37.9434 -37.9434 -37.6625 -37.6625 -37.6623 -37.6623 -37.6617 -37.6617 -37.6615 -37.6615 -37.6601 -37.6601 -37.6599 -37.6599 -37.6513 -37.6513 -37.6511 -37.6511 -37.6503 -37.6503 -37.6499 -37.6499 -37.6490 -37.6490 -37.6488 -37.6488 -16.2520 -16.2520 -16.2520 -16.2520 -16.2267 -16.2267 -16.2267 -16.2267 -15.2226 -15.2226 -15.2226 -15.2226 -15.2058 -15.2058 -15.2058 -15.2058 -15.1883 -15.1883 -15.1883 -15.1883 -2.0179 -2.0179 -2.0006 -2.0006 0.8257 0.8257 0.8496 0.8496 2.3734 2.3734 2.5021 2.5021 3.4464 3.4464 3.5942 3.5942 4.7881 4.7881 4.8352 4.8352 5.8596 5.8596 5.9389 5.9389 6.7587 6.7587 6.7850 6.7850 7.7325 7.7325 7.8113 7.8113 8.1662 8.1662 8.2451 8.2451 8.7779 8.7780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2864 ( 11639 PWs) bands (ev): -71.0044 -71.0044 -71.0041 -71.0041 -71.0041 -71.0041 -71.0038 -71.0038 -71.0038 -71.0038 -71.0037 -71.0037 -37.9457 -37.9457 -37.9454 -37.9454 -37.9452 -37.9452 -37.9439 -37.9439 -37.9435 -37.9435 -37.9415 -37.9415 -37.6630 -37.6630 -37.6627 -37.6627 -37.6619 -37.6619 -37.6605 -37.6605 -37.6602 -37.6602 -37.6591 -37.6591 -37.6523 -37.6523 -37.6511 -37.6511 -37.6503 -37.6503 -37.6501 -37.6501 -37.6487 -37.6487 -37.6479 -37.6479 -16.2522 -16.2522 -16.2513 -16.2513 -16.2285 -16.2285 -16.2280 -16.2280 -15.2234 -15.2234 -15.2223 -15.2223 -15.2043 -15.2043 -15.2029 -15.2029 -15.1928 -15.1928 -15.1927 -15.1927 -3.0991 -3.0991 -2.2371 -2.2371 1.2254 1.2254 1.3991 1.3991 2.5207 2.5207 3.0683 3.0683 3.1800 3.1800 3.8569 3.8569 4.7511 4.7511 5.7603 5.7603 6.0093 6.0093 7.0091 7.0091 7.1667 7.1667 7.9488 7.9488 8.1990 8.1990 8.2934 8.2934 8.8970 8.8970 9.0546 9.0546 9.2501 9.2501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5728 ( 11640 PWs) bands (ev): -71.0043 -71.0043 -71.0041 -71.0041 -71.0040 -71.0040 -71.0039 -71.0039 -71.0039 -71.0039 -71.0039 -71.0039 -37.9451 -37.9451 -37.9450 -37.9450 -37.9448 -37.9448 -37.9442 -37.9442 -37.9438 -37.9438 -37.9424 -37.9424 -37.6629 -37.6629 -37.6627 -37.6627 -37.6614 -37.6614 -37.6608 -37.6608 -37.6604 -37.6604 -37.6595 -37.6595 -37.6520 -37.6520 -37.6507 -37.6507 -37.6503 -37.6503 -37.6498 -37.6498 -37.6494 -37.6494 -37.6483 -37.6483 -16.2522 -16.2522 -16.2517 -16.2517 -16.2273 -16.2273 -16.2271 -16.2271 -15.2230 -15.2230 -15.2224 -15.2224 -15.2054 -15.2054 -15.2047 -15.2047 -15.1897 -15.1897 -15.1897 -15.1897 -2.6116 -2.6116 -1.9607 -1.9607 1.2665 1.2665 1.8300 1.8300 1.8912 1.8912 2.3262 2.3262 3.3439 3.3439 3.4665 3.4665 4.6503 4.6503 4.9844 4.9844 5.6176 5.6176 5.9610 5.9610 6.5866 6.5866 7.0660 7.0660 7.4582 7.4582 7.9465 7.9465 9.0676 9.0676 9.4119 9.4119 9.6385 9.6385 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 0.7574 0.7574 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.2864 ( 11635 PWs) bands (ev): -71.0043 -71.0043 -71.0042 -71.0042 -71.0041 -71.0041 -71.0038 -71.0038 -71.0038 -71.0038 -71.0038 -71.0038 -37.9457 -37.9457 -37.9455 -37.9455 -37.9454 -37.9454 -37.9436 -37.9436 -37.9429 -37.9429 -37.9420 -37.9420 -37.6629 -37.6629 -37.6627 -37.6627 -37.6620 -37.6620 -37.6606 -37.6606 -37.6600 -37.6600 -37.6592 -37.6592 -37.6522 -37.6522 -37.6510 -37.6510 -37.6506 -37.6506 -37.6497 -37.6497 -37.6491 -37.6491 -37.6478 -37.6478 -16.2519 -16.2519 -16.2515 -16.2515 -16.2284 -16.2284 -16.2282 -16.2282 -15.2230 -15.2230 -15.2226 -15.2226 -15.2039 -15.2039 -15.2033 -15.2033 -15.1927 -15.1927 -15.1927 -15.1927 -2.8921 -2.8921 -2.5152 -2.5152 0.8241 0.8241 1.7941 1.7941 2.4122 2.4122 3.2800 3.2800 3.6561 3.6561 4.0381 4.0381 4.5998 4.5998 5.8741 5.8741 6.0133 6.0133 6.7557 6.7557 7.1006 7.1006 7.5190 7.5190 7.6158 7.6158 8.1843 8.1843 8.6761 8.6761 8.8408 8.8408 9.1350 9.1350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.5728 ( 11633 PWs) bands (ev): -71.0042 -71.0042 -71.0041 -71.0041 -71.0040 -71.0040 -71.0039 -71.0039 -71.0039 -71.0039 -71.0038 -71.0038 -37.9452 -37.9452 -37.9451 -37.9451 -37.9450 -37.9450 -37.9440 -37.9440 -37.9433 -37.9433 -37.9427 -37.9427 -37.6627 -37.6627 -37.6624 -37.6624 -37.6617 -37.6617 -37.6610 -37.6610 -37.6603 -37.6603 -37.6595 -37.6595 -37.6519 -37.6519 -37.6507 -37.6507 -37.6502 -37.6502 -37.6498 -37.6498 -37.6496 -37.6496 -37.6482 -37.6482 -16.2520 -16.2520 -16.2518 -16.2518 -16.2272 -16.2272 -16.2271 -16.2271 -15.2227 -15.2227 -15.2226 -15.2226 -15.2051 -15.2051 -15.2049 -15.2049 -15.1897 -15.1897 -15.1897 -15.1897 -2.4397 -2.4397 -2.1495 -2.1495 1.2932 1.2932 1.4178 1.4178 1.6524 1.6524 2.8169 2.8169 3.3898 3.3898 3.6102 3.6102 4.9096 4.9096 5.4778 5.4778 5.6499 5.6499 5.9895 5.9895 6.8406 6.8406 7.2613 7.2613 7.6016 7.6016 7.7710 7.7710 7.9996 7.9996 8.6160 8.6161 9.1803 9.1803 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 0.2259 0.2259 0.0000 0.0000 0.0000 0.0000 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 5.6331 ev ! total energy = -1086.10405061 Ry Harris-Foulkes estimate = -1086.10405046 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -874.13440520 Ry hartree contribution = 439.36013090 Ry xc contribution = -201.30627531 Ry ewald contribution = -450.02311938 Ry smearing contrib. (-TS) = -0.00038161 Ry convergence has been achieved in 9 iterations Writing output data file Mg3Sn.save init_run : 4.53s CPU 5.39s WALL ( 1 calls) electrons : 134.21s CPU 141.05s WALL ( 1 calls) Called by init_run: wfcinit : 3.63s CPU 3.98s WALL ( 1 calls) potinit : 0.15s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 114.06s CPU 119.64s WALL ( 10 calls) sum_band : 17.72s CPU 18.44s WALL ( 10 calls) v_of_rho : 0.20s CPU 0.26s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.18s CPU 0.21s WALL ( 10 calls) newd : 2.25s CPU 2.27s WALL ( 10 calls) mix_rho : 0.13s CPU 0.20s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.17s WALL ( 420 calls) cegterg : 111.01s CPU 116.53s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.59s WALL ( 200 calls) addusdens : 1.16s CPU 1.16s WALL ( 10 calls) Called by *egterg: h_psi : 72.15s CPU 76.10s WALL ( 952 calls) s_psi : 4.06s CPU 4.06s WALL ( 952 calls) g_psi : 0.17s CPU 0.15s WALL ( 732 calls) cdiaghg : 22.44s CPU 22.26s WALL ( 912 calls) cegterg:over : 5.93s CPU 5.83s WALL ( 732 calls) cegterg:upda : 2.95s CPU 3.19s WALL ( 732 calls) cegterg:last : 1.66s CPU 1.72s WALL ( 200 calls) Called by h_psi: h_psi:vloc : 65.30s CPU 69.02s WALL ( 952 calls) h_psi:vnl : 6.73s CPU 6.91s WALL ( 952 calls) add_vuspsi : 3.17s CPU 3.44s WALL ( 952 calls) General routines calbec : 4.90s CPU 4.73s WALL ( 1152 calls) fft : 0.45s CPU 0.58s WALL ( 304 calls) ffts : 0.07s CPU 0.06s WALL ( 80 calls) fftw : 76.13s CPU 78.36s WALL ( 246496 calls) interpolate : 0.16s CPU 0.17s WALL ( 80 calls) Parallel routines fft_scatter : 51.50s CPU 44.25s WALL ( 246880 calls) PWSCF : 2m24.63s CPU 2m37.42s WALL This run was terminated on: 0:15:56 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=