Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:14:31 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 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: 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 77 47 13 2703 1285 191 Max 78 48 14 2706 1310 194 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.450743 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: /users/gautes/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: /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 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 and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E 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 0.56 Mb ( 346, 106) NL pseudopotentials 0.40 Mb ( 173, 152) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2705) G-vector shells 0.01 Mb ( 1331) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 346, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.49 Mb ( 152, 2, 106) Arrays for rho mixing 1.12 Mb ( 9216, 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 5.0 secs per-process dynamical memory: 50.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 3.8 total cpu time spent up to now is 28.9 secs total energy = -1086.04124037 Ry Harris-Foulkes estimate = -1086.14760511 Ry estimated scf accuracy < 0.17952799 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 4.5 total cpu time spent up to now is 41.5 secs total energy = -1086.06023457 Ry Harris-Foulkes estimate = -1086.15300963 Ry estimated scf accuracy < 0.19661405 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 2.5 total cpu time spent up to now is 50.7 secs total energy = -1086.10299834 Ry Harris-Foulkes estimate = -1086.10489427 Ry estimated scf accuracy < 0.00559190 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-06, avg # of iterations = 7.4 total cpu time spent up to now is 66.6 secs total energy = -1086.10398554 Ry Harris-Foulkes estimate = -1086.10398947 Ry estimated scf accuracy < 0.00006927 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-08, avg # of iterations = 4.0 total cpu time spent up to now is 78.1 secs total energy = -1086.10400558 Ry Harris-Foulkes estimate = -1086.10400530 Ry estimated scf accuracy < 0.00000196 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 3.0 total cpu time spent up to now is 90.0 secs total energy = -1086.10400607 Ry Harris-Foulkes estimate = -1086.10400615 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 2.4 total cpu time spent up to now is 101.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11643 PWs) bands (ev): -71.0043 -71.0043 -71.0038 -71.0038 -71.0038 -71.0038 -71.0036 -71.0036 -71.0036 -71.0036 -71.0035 -71.0035 -37.9456 -37.9456 -37.9449 -37.9449 -37.9449 -37.9449 -37.9438 -37.9438 -37.9437 -37.9437 -37.9406 -37.9406 -37.6629 -37.6629 -37.6625 -37.6625 -37.6617 -37.6617 -37.6602 -37.6602 -37.6600 -37.6600 -37.6585 -37.6585 -37.6521 -37.6521 -37.6509 -37.6509 -37.6507 -37.6507 -37.6498 -37.6498 -37.6482 -37.6482 -37.6474 -37.6474 -16.2522 -16.2522 -16.2510 -16.2510 -16.2292 -16.2292 -16.2283 -16.2283 -15.2236 -15.2236 -15.2222 -15.2222 -15.2038 -15.2038 -15.2017 -15.2017 -15.1944 -15.1944 -15.1939 -15.1939 -3.3995 -3.3995 -2.1536 -2.1536 1.1915 1.1915 1.3031 1.3031 2.4179 2.4179 2.5117 2.5117 3.4704 3.4704 4.2878 4.2878 5.6074 5.6074 6.2104 6.2104 6.8179 6.8179 7.0086 7.0086 7.6787 7.6787 8.7708 8.7708 8.7787 8.7787 8.8039 8.8040 8.8207 8.8207 9.1339 9.1339 9.6432 9.6448 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 0.8707 0.8707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -71.0042 -71.0042 -71.0038 -71.0038 -71.0038 -71.0038 -71.0036 -71.0036 -71.0036 -71.0036 -71.0035 -71.0035 -37.9453 -37.9453 -37.9449 -37.9449 -37.9448 -37.9448 -37.9439 -37.9439 -37.9438 -37.9438 -37.9410 -37.9410 -37.6629 -37.6629 -37.6626 -37.6626 -37.6615 -37.6615 -37.6603 -37.6603 -37.6601 -37.6601 -37.6587 -37.6587 -37.6522 -37.6522 -37.6507 -37.6507 -37.6503 -37.6503 -37.6499 -37.6499 -37.6483 -37.6483 -37.6477 -37.6477 -16.2523 -16.2523 -16.2511 -16.2511 -16.2286 -16.2286 -16.2279 -16.2279 -15.2235 -15.2235 -15.2222 -15.2222 -15.2045 -15.2045 -15.2026 -15.2026 -15.1927 -15.1927 -15.1926 -15.1926 -3.2192 -3.2192 -2.0383 -2.0383 1.3909 1.3909 1.5075 1.5075 2.5953 2.5953 2.6988 2.6988 2.8746 2.8746 3.4289 3.4289 4.4627 4.4627 6.1929 6.1929 6.3296 6.3296 7.7679 7.7679 7.8228 7.8228 8.0537 8.0537 8.1857 8.1857 8.2605 8.2605 8.7843 8.7843 8.8106 8.8106 9.0818 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): -71.0041 -71.0041 -71.0038 -71.0038 -71.0038 -71.0038 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -37.9447 -37.9447 -37.9447 -37.9447 -37.9445 -37.9445 -37.9441 -37.9441 -37.9441 -37.9441 -37.9419 -37.9419 -37.6628 -37.6628 -37.6625 -37.6625 -37.6609 -37.6609 -37.6605 -37.6605 -37.6602 -37.6602 -37.6593 -37.6593 -37.6519 -37.6519 -37.6503 -37.6503 -37.6503 -37.6503 -37.6495 -37.6495 -37.6489 -37.6489 -37.6483 -37.6483 -16.2522 -16.2522 -16.2515 -16.2515 -16.2273 -16.2273 -16.2270 -16.2270 -15.2230 -15.2230 -15.2222 -15.2222 -15.2055 -15.2055 -15.2045 -15.2045 -15.1897 -15.1897 -15.1897 -15.1897 -2.7146 -2.7146 -1.8426 -1.8426 1.4589 1.4589 1.9932 1.9932 2.1023 2.1023 2.2551 2.2551 3.0397 3.0397 3.1632 3.1632 4.5499 4.5499 4.9220 4.9220 4.9631 4.9631 6.0568 6.0568 6.0898 6.0898 6.9219 6.9219 8.5553 8.5553 8.6923 8.6923 9.5577 9.5578 9.6170 9.6170 9.6186 9.6186 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): -71.0039 -71.0039 -71.0038 -71.0038 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -37.9444 -37.9444 -37.9444 -37.9444 -37.9443 -37.9443 -37.9443 -37.9443 -37.9434 -37.9434 -37.9430 -37.9430 -37.6628 -37.6628 -37.6626 -37.6626 -37.6605 -37.6605 -37.6603 -37.6603 -37.6603 -37.6603 -37.6599 -37.6599 -37.6511 -37.6511 -37.6510 -37.6510 -37.6497 -37.6497 -37.6495 -37.6495 -37.6489 -37.6489 -37.6488 -37.6488 -16.2520 -16.2520 -16.2519 -16.2519 -16.2265 -16.2265 -16.2265 -16.2265 -15.2226 -15.2226 -15.2226 -15.2226 -15.2056 -15.2056 -15.2056 -15.2056 -15.1881 -15.1881 -15.1881 -15.1881 -2.1025 -2.1025 -2.0542 -2.0542 1.2419 1.2419 1.2970 1.2970 2.7850 2.7850 2.8485 2.8485 2.9317 2.9317 2.9982 2.9982 4.7902 4.7902 4.7960 4.7960 4.8454 4.8454 4.8532 4.8532 5.4797 5.4797 5.5564 5.5564 9.4507 9.4508 9.5512 9.5512 9.6216 9.6216 9.7246 9.7246 10.5110 10.5175 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 0.9965 0.9965 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): -71.0042 -71.0042 -71.0039 -71.0039 -71.0039 -71.0039 -71.0036 -71.0036 -71.0036 -71.0036 -71.0035 -71.0035 -37.9457 -37.9457 -37.9453 -37.9453 -37.9451 -37.9451 -37.9435 -37.9435 -37.9431 -37.9431 -37.9410 -37.9410 -37.6628 -37.6628 -37.6625 -37.6625 -37.6619 -37.6619 -37.6602 -37.6602 -37.6598 -37.6598 -37.6587 -37.6587 -37.6520 -37.6520 -37.6513 -37.6513 -37.6501 -37.6501 -37.6501 -37.6501 -37.6482 -37.6482 -37.6476 -37.6476 -16.2521 -16.2521 -16.2511 -16.2511 -16.2292 -16.2292 -16.2285 -16.2285 -15.2235 -15.2235 -15.2223 -15.2223 -15.2037 -15.2037 -15.2020 -15.2020 -15.1944 -15.1944 -15.1940 -15.1940 -3.2762 -3.2762 -2.3708 -2.3708 1.0215 1.0215 1.2340 1.2340 2.4418 2.4418 3.0165 3.0165 4.4093 4.4093 4.4775 4.4775 5.3247 5.3247 5.5576 5.5576 6.2237 6.2237 6.3809 6.3809 7.7139 7.7139 8.1213 8.1213 8.5626 8.5626 8.6650 8.6650 8.7262 8.7262 9.0555 9.0555 9.5215 9.5216 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -71.0042 -71.0042 -71.0039 -71.0039 -71.0038 -71.0038 -71.0036 -71.0036 -71.0036 -71.0036 -71.0035 -71.0035 -37.9454 -37.9454 -37.9451 -37.9451 -37.9450 -37.9450 -37.9436 -37.9436 -37.9433 -37.9433 -37.9413 -37.9413 -37.6627 -37.6627 -37.6625 -37.6625 -37.6617 -37.6617 -37.6603 -37.6603 -37.6599 -37.6599 -37.6588 -37.6588 -37.6521 -37.6521 -37.6508 -37.6508 -37.6501 -37.6501 -37.6499 -37.6499 -37.6485 -37.6485 -37.6477 -37.6477 -16.2521 -16.2521 -16.2512 -16.2512 -16.2285 -16.2285 -16.2280 -16.2280 -15.2233 -15.2233 -15.2222 -15.2222 -15.2042 -15.2042 -15.2028 -15.2028 -15.1927 -15.1927 -15.1926 -15.1926 -3.0996 -3.0996 -2.2376 -2.2376 1.2251 1.2251 1.3991 1.3991 2.5208 2.5208 3.0675 3.0675 3.1801 3.1801 3.8563 3.8563 4.7517 4.7517 5.7602 5.7602 6.0093 6.0093 7.0093 7.0093 7.1666 7.1666 7.9487 7.9487 8.1986 8.1986 8.2934 8.2934 8.8969 8.8969 9.0545 9.0545 9.2503 9.2503 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): -71.0040 -71.0040 -71.0038 -71.0038 -71.0038 -71.0038 -71.0037 -71.0037 -71.0036 -71.0036 -71.0036 -71.0036 -37.9448 -37.9448 -37.9448 -37.9448 -37.9446 -37.9446 -37.9439 -37.9439 -37.9436 -37.9436 -37.9421 -37.9421 -37.6627 -37.6627 -37.6624 -37.6624 -37.6612 -37.6612 -37.6606 -37.6606 -37.6601 -37.6601 -37.6593 -37.6593 -37.6518 -37.6518 -37.6504 -37.6504 -37.6500 -37.6500 -37.6495 -37.6495 -37.6491 -37.6491 -37.6481 -37.6481 -16.2521 -16.2521 -16.2516 -16.2516 -16.2272 -16.2272 -16.2270 -16.2270 -15.2229 -15.2229 -15.2223 -15.2223 -15.2053 -15.2053 -15.2046 -15.2046 -15.1897 -15.1897 -15.1896 -15.1896 -2.6121 -2.6121 -1.9611 -1.9611 1.2658 1.2658 1.8297 1.8297 1.8906 1.8906 2.3258 2.3258 3.3438 3.3438 3.4665 3.4665 4.6507 4.6507 4.9844 4.9844 5.6181 5.6181 5.9611 5.9611 6.5868 6.5868 7.0660 7.0660 7.4582 7.4582 7.9471 7.9471 9.0678 9.0678 9.4118 9.4118 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 0.7537 0.7537 0.0000 0.0000 0.0000 0.0000 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): -71.0039 -71.0039 -71.0038 -71.0038 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -37.9444 -37.9444 -37.9444 -37.9444 -37.9443 -37.9443 -37.9443 -37.9443 -37.9434 -37.9434 -37.9430 -37.9430 -37.6626 -37.6626 -37.6623 -37.6623 -37.6609 -37.6609 -37.6608 -37.6608 -37.6599 -37.6599 -37.6598 -37.6598 -37.6510 -37.6510 -37.6510 -37.6510 -37.6498 -37.6498 -37.6497 -37.6497 -37.6488 -37.6488 -37.6487 -37.6487 -16.2518 -16.2518 -16.2518 -16.2518 -16.2265 -16.2265 -16.2265 -16.2265 -15.2225 -15.2225 -15.2224 -15.2224 -15.2056 -15.2056 -15.2056 -15.2056 -15.1881 -15.1881 -15.1881 -15.1881 -2.0635 -2.0635 -2.0262 -2.0262 1.0011 1.0011 1.0428 1.0428 2.7081 2.7081 2.7806 2.7806 3.0654 3.0654 3.1309 3.1309 4.6495 4.6495 4.7159 4.7159 5.2770 5.2770 5.3508 5.3508 6.5192 6.5192 6.5950 6.5950 7.8300 7.8300 7.9169 7.9169 8.3519 8.3519 8.4392 8.4392 10.3101 10.3103 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): -71.0041 -71.0041 -71.0040 -71.0040 -71.0039 -71.0039 -71.0036 -71.0036 -71.0035 -71.0035 -71.0035 -71.0035 -37.9457 -37.9457 -37.9456 -37.9456 -37.9451 -37.9451 -37.9434 -37.9434 -37.9423 -37.9423 -37.9416 -37.9416 -37.6626 -37.6626 -37.6624 -37.6624 -37.6622 -37.6622 -37.6603 -37.6603 -37.6595 -37.6595 -37.6589 -37.6589 -37.6519 -37.6519 -37.6513 -37.6513 -37.6504 -37.6504 -37.6496 -37.6496 -37.6484 -37.6484 -37.6476 -37.6476 -16.2519 -16.2519 -16.2512 -16.2512 -16.2290 -16.2290 -16.2286 -16.2286 -15.2232 -15.2232 -15.2224 -15.2224 -15.2032 -15.2032 -15.2024 -15.2024 -15.1943 -15.1943 -15.1941 -15.1941 -3.0585 -3.0585 -2.6738 -2.6738 0.8754 0.8754 1.1188 1.1188 2.9168 2.9168 3.7125 3.7125 4.4555 4.4555 4.6395 4.6395 5.0607 5.0607 5.2625 5.2625 6.0280 6.0280 6.4961 6.4961 7.1744 7.1744 7.2032 7.2032 8.0131 8.0131 8.4122 8.4122 8.5549 8.5549 8.9641 8.9642 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): -71.0041 -71.0041 -71.0040 -71.0040 -71.0039 -71.0039 -71.0036 -71.0036 -71.0035 -71.0035 -71.0035 -71.0035 -37.9454 -37.9454 -37.9454 -37.9454 -37.9450 -37.9450 -37.9435 -37.9435 -37.9425 -37.9425 -37.9418 -37.9418 -37.6626 -37.6626 -37.6625 -37.6625 -37.6619 -37.6619 -37.6604 -37.6604 -37.6597 -37.6597 -37.6590 -37.6590 -37.6520 -37.6520 -37.6508 -37.6508 -37.6503 -37.6503 -37.6495 -37.6495 -37.6487 -37.6487 -37.6476 -37.6476 -16.2518 -16.2518 -16.2513 -16.2513 -16.2283 -16.2283 -16.2280 -16.2280 -15.2229 -15.2229 -15.2224 -15.2224 -15.2038 -15.2038 -15.2031 -15.2031 -15.1927 -15.1927 -15.1925 -15.1925 -2.8893 -2.8893 -2.5215 -2.5215 1.0821 1.0821 1.2729 1.2729 2.7656 2.7656 3.1993 3.1993 3.7914 3.7914 4.0097 4.0097 4.7419 4.7419 5.4652 5.4652 6.0245 6.0245 6.5382 6.5382 7.0141 7.0141 7.0850 7.0850 8.4364 8.4364 8.8518 8.8518 8.9329 8.9329 8.9711 8.9711 9.1072 9.1072 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): -71.0040 -71.0040 -71.0039 -71.0039 -71.0038 -71.0038 -71.0037 -71.0037 -71.0036 -71.0036 -71.0036 -71.0036 -37.9449 -37.9449 -37.9449 -37.9449 -37.9446 -37.9446 -37.9438 -37.9438 -37.9430 -37.9430 -37.9425 -37.9425 -37.6625 -37.6625 -37.6622 -37.6622 -37.6615 -37.6615 -37.6608 -37.6608 -37.6601 -37.6601 -37.6593 -37.6593 -37.6517 -37.6517 -37.6505 -37.6505 -37.6499 -37.6499 -37.6496 -37.6496 -37.6493 -37.6493 -37.6480 -37.6480 -16.2520 -16.2520 -16.2517 -16.2517 -16.2271 -16.2271 -16.2270 -16.2270 -15.2228 -15.2228 -15.2224 -15.2224 -15.2051 -15.2051 -15.2047 -15.2047 -15.1896 -15.1896 -15.1895 -15.1895 -2.4377 -2.4377 -2.1536 -2.1536 1.2041 1.2041 1.6102 1.6102 1.7092 1.7092 2.3331 2.3331 3.6476 3.6476 3.8648 3.8648 4.9824 4.9824 5.1863 5.1863 5.6332 5.6332 6.0441 6.0441 6.8192 6.8192 6.9821 6.9821 7.5231 7.5231 7.9560 7.9560 8.1855 8.1855 8.4387 8.4387 9.4527 9.4527 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 0.5029 0.5029 0.0000 0.0000 0.0000 0.0000 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): -71.0039 -71.0039 -71.0039 -71.0039 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -37.9444 -37.9444 -37.9444 -37.9444 -37.9443 -37.9443 -37.9443 -37.9443 -37.9433 -37.9433 -37.9432 -37.9432 -37.6622 -37.6622 -37.6621 -37.6621 -37.6614 -37.6614 -37.6613 -37.6613 -37.6598 -37.6598 -37.6597 -37.6597 -37.6510 -37.6510 -37.6509 -37.6509 -37.6499 -37.6499 -37.6499 -37.6499 -37.6487 -37.6487 -37.6486 -37.6486 -16.2519 -16.2519 -16.2519 -16.2519 -16.2266 -16.2266 -16.2266 -16.2266 -15.2225 -15.2225 -15.2225 -15.2225 -15.2057 -15.2057 -15.2056 -15.2056 -15.1882 -15.1882 -15.1882 -15.1882 -2.0180 -2.0180 -2.0009 -2.0009 0.8141 0.8141 0.8341 0.8341 2.6045 2.6045 2.6841 2.6841 3.0867 3.0867 3.1601 3.1601 5.1451 5.1451 5.2098 5.2098 6.0869 6.0869 6.1673 6.1673 6.5922 6.5922 6.6458 6.6458 7.0662 7.0662 7.1385 7.1385 8.1337 8.1337 8.1922 8.1922 9.0362 9.0366 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): -71.0041 -71.0041 -71.0040 -71.0040 -71.0039 -71.0039 -71.0035 -71.0035 -71.0035 -71.0035 -71.0035 -71.0035 -37.9457 -37.9457 -37.9454 -37.9454 -37.9454 -37.9454 -37.9432 -37.9432 -37.9425 -37.9425 -37.9415 -37.9415 -37.6626 -37.6626 -37.6625 -37.6625 -37.6622 -37.6622 -37.6603 -37.6603 -37.6595 -37.6595 -37.6589 -37.6589 -37.6519 -37.6519 -37.6512 -37.6512 -37.6505 -37.6505 -37.6495 -37.6495 -37.6485 -37.6485 -37.6475 -37.6475 -16.2518 -16.2518 -16.2513 -16.2513 -16.2290 -16.2290 -16.2286 -16.2286 -15.2231 -15.2231 -15.2226 -15.2226 -15.2033 -15.2033 -15.2024 -15.2024 -15.1943 -15.1943 -15.1941 -15.1941 -3.0620 -3.0620 -2.6675 -2.6675 0.6160 0.6160 1.6937 1.6937 2.3617 2.3617 3.8885 3.8885 4.3464 4.3464 4.6442 4.6442 5.0580 5.0580 5.6861 5.6861 6.0323 6.0323 6.6417 6.6417 6.7948 6.7948 7.5265 7.5265 7.6894 7.6894 8.0929 8.0929 8.6216 8.6216 9.0440 9.0440 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 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -71.0041 -71.0041 -71.0040 -71.0040 -71.0039 -71.0039 -71.0036 -71.0036 -71.0036 -71.0036 -71.0035 -71.0035 -37.9455 -37.9455 -37.9452 -37.9452 -37.9452 -37.9452 -37.9433 -37.9433 -37.9427 -37.9427 -37.9418 -37.9418 -37.6626 -37.6626 -37.6625 -37.6625 -37.6619 -37.6619 -37.6604 -37.6604 -37.6596 -37.6596 -37.6590 -37.6590 -37.6520 -37.6520 -37.6508 -37.6508 -37.6504 -37.6504 -37.6494 -37.6494 -37.6488 -37.6488 -37.6476 -37.6476 -16.2518 -16.2518 -16.2514 -16.2514 -16.2283 -16.2283 -16.2281 -16.2281 -15.2229 -15.2229 -15.2225 -15.2225 -15.2038 -15.2038 -15.2032 -15.2032 -15.1927 -15.1927 -15.1926 -15.1926 -2.8926 -2.8926 -2.5158 -2.5158 0.8242 0.8242 1.7941 1.7941 2.4125 2.4125 3.2790 3.2790 3.6550 3.6550 4.0366 4.0366 4.6026 4.6026 5.8766 5.8766 6.0101 6.0101 6.7527 6.7527 7.0926 7.0926 7.5354 7.5354 7.6141 7.6141 8.1913 8.1913 8.6687 8.6687 8.8385 8.8385 9.1277 9.1277 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): -71.0040 -71.0040 -71.0039 -71.0039 -71.0038 -71.0038 -71.0036 -71.0036 -71.0036 -71.0036 -71.0036 -71.0036 -37.9450 -37.9450 -37.9448 -37.9448 -37.9447 -37.9447 -37.9438 -37.9438 -37.9431 -37.9431 -37.9425 -37.9425 -37.6624 -37.6624 -37.6622 -37.6622 -37.6616 -37.6616 -37.6608 -37.6608 -37.6599 -37.6599 -37.6593 -37.6593 -37.6517 -37.6517 -37.6505 -37.6505 -37.6501 -37.6501 -37.6495 -37.6495 -37.6493 -37.6493 -37.6480 -37.6480 -16.2519 -16.2519 -16.2517 -16.2517 -16.2271 -16.2271 -16.2271 -16.2271 -15.2227 -15.2227 -15.2225 -15.2225 -15.2051 -15.2051 -15.2048 -15.2048 -15.1897 -15.1897 -15.1896 -15.1896 -2.4402 -2.4402 -2.1499 -2.1499 1.2924 1.2924 1.4180 1.4180 1.6519 1.6519 2.8162 2.8162 3.3889 3.3889 3.6096 3.6096 4.9162 4.9162 5.4740 5.4740 5.6490 5.6490 5.9858 5.9858 6.8402 6.8402 7.2639 7.2639 7.6071 7.6071 7.7692 7.7692 8.0021 8.0021 8.6140 8.6140 9.1833 9.1833 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 0.2409 0.2409 0.0000 0.0000 0.0000 0.0000 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): -71.0039 -71.0039 -71.0039 -71.0039 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -71.0037 -37.9445 -37.9445 -37.9444 -37.9444 -37.9443 -37.9443 -37.9443 -37.9443 -37.9433 -37.9433 -37.9432 -37.9432 -37.6622 -37.6622 -37.6620 -37.6620 -37.6614 -37.6614 -37.6613 -37.6613 -37.6599 -37.6599 -37.6597 -37.6597 -37.6510 -37.6510 -37.6509 -37.6509 -37.6501 -37.6501 -37.6497 -37.6497 -37.6488 -37.6488 -37.6486 -37.6486 -16.2519 -16.2519 -16.2519 -16.2519 -16.2267 -16.2267 -16.2266 -16.2266 -15.2225 -15.2225 -15.2225 -15.2225 -15.2058 -15.2058 -15.2057 -15.2057 -15.1882 -15.1882 -15.1882 -15.1882 -2.0183 -2.0183 -2.0009 -2.0009 0.8248 0.8248 0.8487 0.8487 2.3734 2.3734 2.5021 2.5021 3.4461 3.4461 3.5939 3.5939 4.7883 4.7883 4.8353 4.8353 5.8598 5.8598 5.9391 5.9391 6.7587 6.7587 6.7850 6.7850 7.7329 7.7329 7.8117 7.8117 8.1662 8.1662 8.2451 8.2451 8.7780 8.7790 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): -71.0042 -71.0042 -71.0039 -71.0039 -71.0038 -71.0038 -71.0036 -71.0036 -71.0036 -71.0036 -71.0035 -71.0035 -37.9454 -37.9454 -37.9451 -37.9451 -37.9450 -37.9450 -37.9436 -37.9436 -37.9433 -37.9433 -37.9413 -37.9413 -37.6628 -37.6628 -37.6625 -37.6625 -37.6617 -37.6617 -37.6603 -37.6603 -37.6600 -37.6600 -37.6588 -37.6588 -37.6521 -37.6521 -37.6508 -37.6508 -37.6501 -37.6501 -37.6499 -37.6499 -37.6485 -37.6485 -37.6477 -37.6477 -16.2521 -16.2521 -16.2512 -16.2512 -16.2285 -16.2285 -16.2279 -16.2279 -15.2233 -15.2233 -15.2222 -15.2222 -15.2042 -15.2042 -15.2028 -15.2028 -15.1927 -15.1927 -15.1926 -15.1926 -3.0996 -3.0996 -2.2376 -2.2376 1.2251 1.2251 1.3997 1.3997 2.5166 2.5166 3.0707 3.0707 3.1824 3.1824 3.8550 3.8550 4.7520 4.7520 5.7628 5.7628 6.0024 6.0024 7.0018 7.0018 7.1744 7.1744 7.9492 7.9492 8.2082 8.2082 8.3022 8.3022 8.8869 8.8869 9.0410 9.0410 9.2600 9.2600 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): -71.0040 -71.0040 -71.0038 -71.0038 -71.0038 -71.0038 -71.0037 -71.0037 -71.0036 -71.0036 -71.0036 -71.0036 -37.9448 -37.9448 -37.9448 -37.9448 -37.9446 -37.9446 -37.9439 -37.9439 -37.9436 -37.9436 -37.9421 -37.9421 -37.6627 -37.6627 -37.6624 -37.6624 -37.6612 -37.6612 -37.6605 -37.6605 -37.6602 -37.6602 -37.6593 -37.6593 -37.6518 -37.6518 -37.6505 -37.6505 -37.6500 -37.6500 -37.6495 -37.6495 -37.6492 -37.6492 -37.6481 -37.6481 -16.2521 -16.2521 -16.2516 -16.2516 -16.2272 -16.2272 -16.2270 -16.2270 -15.2229 -15.2229 -15.2223 -15.2223 -15.2053 -15.2053 -15.2046 -15.2046 -15.1897 -15.1897 -15.1896 -15.1896 -2.6121 -2.6121 -1.9612 -1.9612 1.2674 1.2674 1.8282 1.8282 1.8868 1.8868 2.3302 2.3302 3.3419 3.3419 3.4680 3.4680 4.6580 4.6580 4.9770 4.9770 5.6160 5.6160 5.9557 5.9557 6.5951 6.5951 7.0671 7.0671 7.4562 7.4562 7.9505 7.9505 9.0697 9.0697 9.4090 9.4090 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 0.7819 0.7819 0.0000 0.0000 0.0000 0.0000 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): -71.0041 -71.0041 -71.0040 -71.0040 -71.0039 -71.0039 -71.0036 -71.0036 -71.0036 -71.0036 -71.0035 -71.0035 -37.9455 -37.9455 -37.9452 -37.9452 -37.9452 -37.9452 -37.9433 -37.9433 -37.9426 -37.9426 -37.9418 -37.9418 -37.6626 -37.6626 -37.6625 -37.6625 -37.6618 -37.6618 -37.6604 -37.6604 -37.6597 -37.6597 -37.6590 -37.6590 -37.6520 -37.6520 -37.6508 -37.6508 -37.6503 -37.6503 -37.6495 -37.6495 -37.6488 -37.6488 -37.6476 -37.6476 -16.2518 -16.2518 -16.2514 -16.2514 -16.2283 -16.2283 -16.2281 -16.2281 -15.2229 -15.2229 -15.2225 -15.2225 -15.2038 -15.2038 -15.2032 -15.2032 -15.1927 -15.1927 -15.1926 -15.1926 -2.8926 -2.8926 -2.5158 -2.5158 0.8241 0.8241 1.7940 1.7940 2.4122 2.4122 3.2792 3.2792 3.6554 3.6554 4.0379 4.0379 4.6001 4.6001 5.8746 5.8746 6.0135 6.0135 6.7559 6.7559 7.1005 7.1005 7.5191 7.5191 7.6159 7.6159 8.1843 8.1843 8.6756 8.6756 8.8412 8.8412 9.1340 9.1340 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): -71.0040 -71.0040 -71.0039 -71.0039 -71.0038 -71.0038 -71.0036 -71.0036 -71.0036 -71.0036 -71.0036 -71.0036 -37.9449 -37.9449 -37.9448 -37.9448 -37.9447 -37.9447 -37.9438 -37.9438 -37.9431 -37.9431 -37.9425 -37.9425 -37.6625 -37.6625 -37.6622 -37.6622 -37.6615 -37.6615 -37.6608 -37.6608 -37.6601 -37.6601 -37.6592 -37.6592 -37.6517 -37.6517 -37.6505 -37.6505 -37.6500 -37.6500 -37.6496 -37.6496 -37.6493 -37.6493 -37.6480 -37.6480 -16.2519 -16.2519 -16.2517 -16.2517 -16.2271 -16.2271 -16.2271 -16.2271 -15.2226 -15.2226 -15.2225 -15.2225 -15.2051 -15.2051 -15.2048 -15.2048 -15.1897 -15.1897 -15.1896 -15.1896 -2.4402 -2.4402 -2.1499 -2.1499 1.2925 1.2925 1.4177 1.4177 1.6517 1.6517 2.8165 2.8165 3.3896 3.3896 3.6102 3.6102 4.9099 4.9099 5.4778 5.4778 5.6501 5.6501 5.9896 5.9896 6.8409 6.8409 7.2614 7.2614 7.6017 7.6017 7.7710 7.7710 7.9995 7.9995 8.6162 8.6162 9.1807 9.1807 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 0.2261 0.2261 0.0000 0.0000 0.0000 0.0000 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 5.6334 ev ! total energy = -1086.10400612 Ry Harris-Foulkes estimate = -1086.10400612 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -874.22549658 Ry hartree contribution = 439.40558725 Ry xc contribution = -201.30658819 Ry ewald contribution = -449.97712654 Ry smearing contrib. (-TS) = -0.00038206 Ry convergence has been achieved in 7 iterations Writing output data file Mg3Sn.save init_run : 3.34s CPU 3.46s WALL ( 1 calls) electrons : 95.08s CPU 96.43s WALL ( 1 calls) Called by init_run: wfcinit : 2.88s CPU 2.95s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 83.23s CPU 84.03s WALL ( 8 calls) sum_band : 11.31s CPU 11.46s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.07s CPU 0.07s WALL ( 8 calls) newd : 0.42s CPU 0.45s WALL ( 8 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 340 calls) cegterg : 82.33s CPU 83.05s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.50s WALL ( 160 calls) addusdens : 0.33s CPU 0.34s WALL ( 8 calls) Called by *egterg: h_psi : 51.84s CPU 52.40s WALL ( 829 calls) s_psi : 1.38s CPU 1.42s WALL ( 829 calls) g_psi : 0.08s CPU 0.05s WALL ( 649 calls) cdiaghg : 24.59s CPU 24.65s WALL ( 789 calls) cegterg:over : 2.90s CPU 2.92s WALL ( 649 calls) cegterg:upda : 1.68s CPU 1.76s WALL ( 649 calls) cegterg:last : 0.69s CPU 0.70s WALL ( 160 calls) cdiaghg:chol : 0.80s CPU 0.84s WALL ( 789 calls) cdiaghg:inve : 0.64s CPU 0.65s WALL ( 789 calls) cdiaghg:para : 1.60s CPU 1.52s WALL ( 1578 calls) Called by h_psi: h_psi:vloc : 48.68s CPU 49.29s WALL ( 829 calls) h_psi:vnl : 3.08s CPU 3.02s WALL ( 829 calls) add_vuspsi : 1.49s CPU 1.40s WALL ( 829 calls) General routines calbec : 2.18s CPU 2.21s WALL ( 989 calls) fft : 0.21s CPU 0.19s WALL ( 242 calls) ffts : 0.02s CPU 0.03s WALL ( 64 calls) fftw : 56.00s CPU 56.83s WALL ( 210784 calls) interpolate : 0.08s CPU 0.08s WALL ( 64 calls) Parallel routines fft_scatter : 38.84s CPU 39.58s WALL ( 211090 calls) PWSCF : 1m46.84s CPU 1m50.10s WALL This run was terminated on: 7:16:21 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=