Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 41 11 3206 2396 345 Max 52 42 12 3208 2426 354 Sum 3641 2997 829 230903 173667 25001 bravais-lattice index = 14 lattice parameter (alat) = 11.8769 a.u. unit-cell volume = 2344.1939 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 158.00 number of Kohn-Sham states= 190 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 11.876928 celldm(2)= 1.000000 celldm(3)= 1.399204 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.399204 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.714692 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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) Na 9.00 22.98980 Na( 1.00) 8 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 6) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2382306), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2382306), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2382306), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.2382306), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2382306), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2382306), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 230903 G-vectors FFT dimensions: ( 72, 72, 96) Smooth grid: 173667 G-vectors FFT dimensions: ( 64, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.83 Mb ( 630, 190) NL pseudopotentials 1.77 Mb ( 315, 368) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3206) G-vector shells 0.01 Mb ( 1628) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.31 Mb ( 630, 760) Each subspace H/S matrix 0.24 Mb ( 126, 126) Each matrix 2.13 Mb ( 368, 2, 190) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 157.97647, renormalised to 158.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 19.5 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 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 = 5.05E-05, avg # of iterations = 8.1 total cpu time spent up to now is 72.7 secs total energy = -1823.94888509 Ry Harris-Foulkes estimate = -1823.97311787 Ry estimated scf accuracy < 0.08817189 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-05, avg # of iterations = 1.7 total cpu time spent up to now is 87.2 secs total energy = -1823.95426633 Ry Harris-Foulkes estimate = -1823.95621457 Ry estimated scf accuracy < 0.00682398 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-06, avg # of iterations = 5.8 total cpu time spent up to now is 114.8 secs total energy = -1823.95419162 Ry Harris-Foulkes estimate = -1823.95732965 Ry estimated scf accuracy < 0.00596377 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-06, avg # of iterations = 4.8 total cpu time spent up to now is 135.1 secs total energy = -1823.95561836 Ry Harris-Foulkes estimate = -1823.95687111 Ry estimated scf accuracy < 0.00369852 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 3.5 total cpu time spent up to now is 153.8 secs total energy = -1823.95623612 Ry Harris-Foulkes estimate = -1823.95624040 Ry estimated scf accuracy < 0.00002263 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 3.1 total cpu time spent up to now is 174.9 secs total energy = -1823.95624361 Ry Harris-Foulkes estimate = -1823.95624601 Ry estimated scf accuracy < 0.00000596 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-09, avg # of iterations = 2.2 total cpu time spent up to now is 191.5 secs total energy = -1823.95624501 Ry Harris-Foulkes estimate = -1823.95624508 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 2.4 total cpu time spent up to now is 208.8 secs total energy = -1823.95624509 Ry Harris-Foulkes estimate = -1823.95624509 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 3.1 total cpu time spent up to now is 226.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21767 PWs) bands (ev): -44.2420 -44.2420 -44.2420 -44.2420 -16.2925 -16.2925 -16.2923 -16.2923 -16.1202 -16.1202 -16.1201 -16.1201 -16.1070 -16.1070 -16.1067 -16.1067 -13.4320 -13.4320 -13.4220 -13.4220 -13.4045 -13.4045 -13.4023 -13.4023 -13.3912 -13.3912 -13.3766 -13.3766 -13.3630 -13.3630 -13.3550 -13.3550 -13.3268 -13.3268 -13.3267 -13.3267 -13.3073 -13.3073 -13.2991 -13.2991 -13.2324 -13.2324 -13.2155 -13.2155 -13.2093 -13.2093 -13.1928 -13.1928 -13.1880 -13.1880 -13.1637 -13.1637 -13.1586 -13.1586 -13.1515 -13.1515 -12.4330 -12.4330 -12.4194 -12.4194 -12.4041 -12.4041 -12.3976 -12.3976 -12.3935 -12.3935 -12.3779 -12.3779 -12.3496 -12.3496 -12.3293 -12.3293 -12.3281 -12.3281 -12.3157 -12.3157 -12.3013 -12.3013 -12.2832 -12.2832 -12.2412 -12.2412 -12.2306 -12.2306 -12.2139 -12.2139 -12.2041 -12.2041 -12.1867 -12.1867 -12.1834 -12.1834 -12.1752 -12.1752 -12.1731 -12.1731 -12.1622 -12.1622 -12.1587 -12.1587 -12.1481 -12.1481 -12.1258 -12.1258 -12.1225 -12.1225 -12.0921 -12.0921 -12.0648 -12.0648 -12.0641 -12.0641 -12.0546 -12.0546 -12.0227 -12.0227 -1.8744 -1.8744 -0.3668 -0.3668 0.0742 0.0742 1.2197 1.2197 1.2281 1.2281 1.4256 1.4256 3.0083 3.0083 3.0468 3.0468 3.7884 3.7884 4.5510 4.5510 4.8458 4.8458 5.2519 5.2519 5.8811 5.8811 5.9295 5.9295 5.9326 5.9326 6.3516 6.3516 6.9109 6.9109 7.1485 7.1485 7.2712 7.2712 7.4045 7.4045 7.6395 7.6395 7.7531 7.7531 9.3885 9.3885 9.9817 9.9817 10.1111 10.1111 10.2880 10.2880 10.9545 10.9545 11.1362 11.1362 11.2083 11.2083 11.2588 11.2588 11.9772 11.9772 12.1808 12.1808 12.6000 12.6000 12.6529 12.6529 12.9986 12.9986 13.4397 13.4397 13.8400 13.8400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2382 ( 21679 PWs) bands (ev): -44.2420 -44.2420 -44.2419 -44.2419 -16.2924 -16.2924 -16.2922 -16.2922 -16.1201 -16.1201 -16.1200 -16.1200 -16.1069 -16.1069 -16.1067 -16.1067 -13.4324 -13.4324 -13.4216 -13.4216 -13.4036 -13.4036 -13.4015 -13.4015 -13.3928 -13.3928 -13.3763 -13.3763 -13.3629 -13.3629 -13.3548 -13.3548 -13.3268 -13.3268 -13.3261 -13.3261 -13.3077 -13.3077 -13.2988 -13.2988 -13.2325 -13.2325 -13.2154 -13.2154 -13.2094 -13.2094 -13.1928 -13.1928 -13.1875 -13.1875 -13.1637 -13.1637 -13.1586 -13.1586 -13.1513 -13.1513 -12.4335 -12.4335 -12.4196 -12.4196 -12.4042 -12.4042 -12.3985 -12.3985 -12.3939 -12.3939 -12.3777 -12.3777 -12.3478 -12.3478 -12.3297 -12.3297 -12.3274 -12.3274 -12.3149 -12.3149 -12.2999 -12.2999 -12.2820 -12.2820 -12.2353 -12.2353 -12.2248 -12.2248 -12.2152 -12.2152 -12.2064 -12.2064 -12.1954 -12.1954 -12.1918 -12.1918 -12.1843 -12.1843 -12.1723 -12.1723 -12.1590 -12.1590 -12.1495 -12.1495 -12.1440 -12.1440 -12.1254 -12.1254 -12.1230 -12.1230 -12.0921 -12.0921 -12.0656 -12.0656 -12.0628 -12.0628 -12.0550 -12.0550 -12.0224 -12.0224 -1.6934 -1.6934 -1.0701 -1.0701 0.9456 0.9456 1.2408 1.2408 1.2524 1.2524 1.4356 1.4356 2.9101 2.9101 2.9427 2.9427 2.9809 2.9809 4.6953 4.6953 4.9979 4.9979 5.2553 5.2553 5.9673 5.9673 6.2466 6.2466 6.3033 6.3033 6.3485 6.3485 6.8525 6.8525 7.1000 7.1000 7.1995 7.1995 7.3990 7.3990 7.6319 7.6319 8.1949 8.1949 9.2568 9.2568 9.6747 9.6747 9.7134 9.7134 9.7976 9.7976 10.7922 10.7922 10.9312 10.9312 11.0245 11.0245 11.2196 11.2196 11.7248 11.7248 12.1817 12.1817 12.5188 12.5188 13.1952 13.1952 13.2926 13.2926 13.3834 13.3834 14.2125 14.2125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 21741 PWs) bands (ev): -44.2420 -44.2420 -44.2420 -44.2420 -16.2925 -16.2925 -16.2923 -16.2923 -16.1202 -16.1202 -16.1201 -16.1201 -16.1070 -16.1070 -16.1067 -16.1067 -13.4334 -13.4296 -13.4265 -13.4232 -13.4061 -13.4011 -13.4009 -13.3992 -13.3961 -13.3871 -13.3830 -13.3705 -13.3654 -13.3582 -13.3573 -13.3515 -13.3313 -13.3300 -13.3204 -13.3187 -13.3129 -13.3050 -13.3038 -13.2980 -13.2241 -13.2239 -13.2134 -13.2127 -13.2029 -13.2027 -13.1915 -13.1911 -13.1879 -13.1870 -13.1663 -13.1659 -13.1597 -13.1596 -13.1530 -13.1528 -12.4471 -12.4290 -12.4262 -12.4231 -12.4134 -12.4128 -12.4032 -12.3950 -12.3931 -12.3790 -12.3727 -12.3705 -12.3577 -12.3514 -12.3385 -12.3368 -12.3250 -12.3194 -12.3142 -12.3088 -12.2996 -12.2785 -12.2775 -12.2670 -12.2518 -12.2306 -12.2274 -12.2214 -12.2141 -12.2115 -12.2023 -12.1965 -12.1910 -12.1887 -12.1854 -12.1795 -12.1729 -12.1728 -12.1719 -12.1696 -12.1662 -12.1635 -12.1603 -12.1556 -12.1441 -12.1420 -12.1276 -12.1259 -12.1205 -12.1203 -12.0982 -12.0945 -12.0772 -12.0762 -12.0723 -12.0723 -12.0618 -12.0607 -12.0406 -12.0405 -1.6566 -1.6565 -0.1787 -0.1776 -0.1434 -0.1408 0.6814 0.6878 1.2204 1.2259 1.3917 1.4099 2.8096 2.8376 2.9722 2.9967 3.8144 3.8292 4.2133 4.2229 5.0342 5.0654 5.4176 5.4422 5.6967 5.7222 6.0894 6.0908 6.5013 6.5237 6.7110 6.8043 6.8346 6.9550 6.9646 6.9804 7.0490 7.2030 7.2496 7.3357 7.4301 7.5290 8.8385 8.8424 9.5480 9.6249 9.9045 9.9627 10.3557 10.4641 10.7050 10.7554 10.7702 10.8719 11.1084 11.1410 11.4822 11.5564 11.6588 11.7306 11.8742 11.9625 12.0181 12.0521 12.2750 12.3216 12.8394 12.8696 13.2069 13.2470 13.2597 13.2885 13.5309 13.5605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6151 0.5458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2382 ( 21693 PWs) bands (ev): -44.2419 -44.2419 -44.2419 -44.2419 -16.2924 -16.2924 -16.2923 -16.2923 -16.1202 -16.1202 -16.1201 -16.1201 -16.1070 -16.1069 -16.1067 -16.1067 -13.4338 -13.4296 -13.4262 -13.4227 -13.4057 -13.4023 -13.4007 -13.3985 -13.3953 -13.3873 -13.3843 -13.3702 -13.3655 -13.3579 -13.3571 -13.3512 -13.3312 -13.3295 -13.3200 -13.3186 -13.3128 -13.3057 -13.3036 -13.2982 -13.2241 -13.2241 -13.2134 -13.2126 -13.2029 -13.2026 -13.1917 -13.1909 -13.1877 -13.1867 -13.1664 -13.1659 -13.1597 -13.1596 -13.1529 -13.1528 -12.4475 -12.4294 -12.4266 -12.4223 -12.4143 -12.4137 -12.4036 -12.3951 -12.3925 -12.3805 -12.3738 -12.3696 -12.3562 -12.3502 -12.3368 -12.3357 -12.3264 -12.3180 -12.3118 -12.3074 -12.3017 -12.2780 -12.2775 -12.2654 -12.2495 -12.2278 -12.2248 -12.2162 -12.2152 -12.2089 -12.2038 -12.1991 -12.1960 -12.1932 -12.1919 -12.1857 -12.1818 -12.1791 -12.1734 -12.1667 -12.1654 -12.1651 -12.1499 -12.1472 -12.1429 -12.1376 -12.1278 -12.1246 -12.1216 -12.1201 -12.0976 -12.0955 -12.0768 -12.0756 -12.0736 -12.0722 -12.0617 -12.0609 -12.0406 -12.0403 -1.4819 -1.4817 -0.8867 -0.8865 0.2753 0.2765 0.7890 0.7902 1.2358 1.2472 1.7621 1.7796 2.6194 2.6539 2.8587 2.8956 3.4512 3.4712 4.2385 4.2642 5.1349 5.1650 5.4666 5.5293 5.8455 5.9278 6.0890 6.1607 6.2880 6.3490 6.5124 6.5698 6.6493 6.6708 7.1048 7.1180 7.2610 7.3757 7.7140 7.7698 7.9190 7.9774 8.7962 8.8058 9.2955 9.3518 9.5767 9.6768 9.7194 9.7850 10.1031 10.2009 10.6046 10.7231 11.1861 11.2246 11.5445 11.5705 11.7047 11.7319 12.0007 12.0236 12.1589 12.2316 12.2892 12.3252 12.9480 12.9645 13.2885 13.3259 13.3521 13.3992 13.6473 13.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9728 0.9466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 21714 PWs) bands (ev): -44.2419 -44.2419 -44.2419 -44.2419 -16.2924 -16.2924 -16.2924 -16.2924 -16.1202 -16.1202 -16.1202 -16.1202 -16.1069 -16.1069 -16.1068 -16.1068 -13.4301 -13.4301 -13.4283 -13.4283 -13.4062 -13.4062 -13.3942 -13.3942 -13.3937 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5.7601 5.8299 5.8299 6.4251 6.4251 6.5731 6.5731 6.7827 6.7827 6.9488 6.9488 7.6616 7.6616 7.6729 7.6729 9.0531 9.0531 9.0760 9.0760 9.9564 9.9564 10.0008 10.0008 10.3089 10.3089 10.3304 10.3304 11.1332 11.1332 11.2578 11.2578 11.4128 11.4128 11.4184 11.4184 11.8165 11.8165 11.8538 11.8538 12.3011 12.3011 12.3721 12.3721 13.1175 13.1175 13.1224 13.1224 13.7165 13.7165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2382 ( 21718 PWs) bands (ev): -44.2419 -44.2419 -44.2419 -44.2419 -16.2924 -16.2924 -16.2924 -16.2924 -16.1203 -16.1203 -16.1201 -16.1201 -16.1069 -16.1069 -16.1068 -16.1068 -13.4302 -13.4302 -13.4281 -13.4281 -13.4065 -13.4065 -13.3943 -13.3943 -13.3933 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5.7574 5.7574 5.8054 5.8054 6.4103 6.4103 6.4415 6.4415 6.9722 6.9722 7.0857 7.0857 7.7198 7.7198 7.8384 7.8384 9.0275 9.0275 9.0509 9.0509 9.4068 9.4068 9.4579 9.4579 10.4426 10.4426 10.5171 10.5171 10.9018 10.9018 10.9714 10.9714 11.3875 11.3875 11.4025 11.4025 11.7948 11.7948 11.8543 11.8543 12.6341 12.6341 12.7006 12.7006 13.4874 13.4874 13.6005 13.6005 13.7281 13.7281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 21710 PWs) bands (ev): -44.2420 -44.2420 -44.2419 -44.2419 -16.2925 -16.2924 -16.2923 -16.2923 -16.1202 -16.1202 -16.1201 -16.1201 -16.1069 -16.1069 -16.1068 -16.1067 -13.4345 -13.4294 -13.4291 -13.4252 -13.4058 -13.4039 -13.3998 -13.3957 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5.9371 6.0048 6.2333 6.2402 6.7774 6.8269 6.8269 6.8591 7.0714 7.0913 7.1832 7.2486 7.5266 7.5328 7.8132 7.8242 8.1435 8.1887 8.6433 8.6510 9.5823 9.6806 9.9377 10.0147 10.0547 10.0560 10.5250 10.5679 10.9845 10.9976 11.1244 11.1650 11.3057 11.3211 11.4581 11.5338 11.8751 11.9801 12.1141 12.1335 12.5275 12.5685 12.7980 12.8094 12.8882 12.9281 13.0244 13.0402 13.5076 13.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2382 ( 21723 PWs) bands (ev): -44.2420 -44.2420 -44.2419 -44.2419 -16.2925 -16.2924 -16.2923 -16.2923 -16.1203 -16.1202 -16.1201 -16.1201 -16.1069 -16.1069 -16.1068 -16.1067 -13.4348 -13.4294 -13.4289 -13.4249 -13.4061 -13.4043 -13.3998 -13.3950 -13.3924 -13.3905 -13.3810 -13.3697 -13.3654 -13.3604 -13.3536 -13.3497 -13.3299 -13.3279 -13.3195 -13.3164 -13.3136 -13.3082 -13.3045 -13.3008 -13.2153 -13.2150 -13.2065 -13.2063 -13.2000 -13.1990 -13.1915 -13.1903 -13.1871 -13.1861 -13.1665 -13.1661 -13.1632 -13.1630 -13.1549 -13.1546 -12.4497 -12.4422 -12.4308 -12.4225 -12.4158 -12.4141 -12.4041 -12.4040 -12.3981 -12.3781 -12.3694 -12.3678 -12.3578 -12.3547 -12.3398 -12.3293 -12.3190 -12.3161 -12.3084 -12.3017 -12.2858 -12.2808 -12.2622 -12.2526 -12.2447 -12.2438 -12.2221 -12.2218 -12.2058 -12.2038 -12.1998 -12.1995 -12.1916 -12.1904 -12.1860 -12.1849 -12.1785 -12.1725 -12.1702 -12.1692 -12.1629 -12.1624 -12.1487 -12.1462 -12.1398 -12.1354 -12.1261 -12.1244 -12.1223 -12.1209 -12.1004 -12.0980 -12.0847 -12.0833 -12.0831 -12.0821 -12.0764 -12.0747 -12.0605 -12.0600 -1.2741 -1.2738 -0.7050 -0.7048 0.2749 0.2749 0.4481 0.4491 1.1730 1.1892 1.3790 1.3902 2.1698 2.1890 2.9158 2.9438 3.6248 3.6671 3.7516 3.7552 5.4067 5.4892 5.7205 5.7388 5.9814 6.0294 6.3194 6.3547 6.5761 6.6232 6.7013 6.7260 7.1632 7.1867 7.2914 7.2955 7.5595 7.6070 7.6776 7.7677 8.0031 8.0046 8.6197 8.6334 8.9605 9.0281 9.5318 9.5739 10.2353 10.2726 10.6435 10.6523 10.9723 10.9780 11.2535 11.2652 11.6708 11.7124 11.8661 11.8816 12.1325 12.1698 12.3554 12.3781 12.5972 12.6141 12.7230 12.7566 12.9528 13.1112 13.2706 13.3045 13.4708 13.5161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 21698 PWs) bands (ev): -44.2419 -44.2419 -44.2419 -44.2419 -16.2924 -16.2924 -16.2924 -16.2924 -16.1202 -16.1202 -16.1201 -16.1201 -16.1068 -16.1068 -16.1068 -16.1068 -13.4329 -13.4329 -13.4289 -13.4289 -13.4055 -13.4055 -13.3990 -13.3990 -13.3866 -13.3866 -13.3749 -13.3749 -13.3633 -13.3633 -13.3520 -13.3520 -13.3258 -13.3258 -13.3160 -13.3160 -13.3127 -13.3127 -13.3046 -13.3046 -13.2054 -13.2054 -13.2039 -13.2039 -13.1915 -13.1915 -13.1891 -13.1891 -13.1792 -13.1792 -13.1782 -13.1782 -13.1607 -13.1607 -13.1601 -13.1601 -12.4508 -12.4508 -12.4325 -12.4325 -12.4183 -12.4183 -12.4014 -12.4014 -12.3912 -12.3912 -12.3739 -12.3739 -12.3516 -12.3516 -12.3332 -12.3332 -12.3133 -12.3133 -12.2923 -12.2923 -12.2790 -12.2790 -12.2622 -12.2622 -12.2340 -12.2340 -12.2217 -12.2217 -12.2087 -12.2087 -12.1934 -12.1934 -12.1873 -12.1873 -12.1818 -12.1818 -12.1717 -12.1717 -12.1632 -12.1632 -12.1496 -12.1496 -12.1454 -12.1454 -12.1263 -12.1263 -12.1260 -12.1260 -12.1199 -12.1199 -12.1173 -12.1173 -12.0993 -12.0993 -12.0966 -12.0966 -12.0844 -12.0844 -12.0819 -12.0819 -0.8256 -0.8256 -0.8250 -0.8250 0.4537 0.4537 0.4594 0.4594 0.8290 0.8290 0.8406 0.8406 2.4218 2.4218 2.4341 2.4341 3.4670 3.4670 3.4946 3.4946 5.3097 5.3097 5.3249 5.3249 6.4157 6.4157 6.4604 6.4604 7.2539 7.2539 7.3224 7.3224 7.4590 7.4590 7.5424 7.5424 7.8424 7.8424 7.9500 7.9500 9.2427 9.2427 9.2656 9.2656 9.6445 9.6445 9.7583 9.7583 10.4804 10.4804 10.5824 10.5824 10.7416 10.7416 10.7899 10.7899 10.8671 10.8671 10.8990 10.8990 11.4271 11.4271 11.5485 11.5485 12.4532 12.4532 12.4905 12.4905 12.7560 12.7560 12.8589 12.8589 12.9963 12.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2382 ( 21700 PWs) bands (ev): -44.2419 -44.2419 -44.2419 -44.2419 -16.2924 -16.2924 -16.2924 -16.2924 -16.1202 -16.1202 -16.1201 -16.1201 -16.1069 -16.1069 -16.1068 -16.1068 -13.4329 -13.4329 -13.4288 -13.4288 -13.4059 -13.4059 -13.3990 -13.3990 -13.3862 -13.3862 -13.3752 -13.3752 -13.3632 -13.3632 -13.3515 -13.3515 -13.3257 -13.3257 -13.3160 -13.3160 -13.3128 -13.3128 -13.3051 -13.3051 -13.2054 -13.2054 -13.2039 -13.2039 -13.1914 -13.1914 -13.1891 -13.1891 -13.1793 -13.1793 -13.1782 -13.1782 -13.1607 -13.1607 -13.1601 -13.1601 -12.4512 -12.4512 -12.4319 -12.4319 -12.4182 -12.4182 -12.4012 -12.4012 -12.3920 -12.3920 -12.3740 -12.3740 -12.3520 -12.3520 -12.3330 -12.3330 -12.3125 -12.3125 -12.2913 -12.2913 -12.2783 -12.2783 -12.2631 -12.2631 -12.2336 -12.2336 -12.2223 -12.2223 -12.2088 -12.2088 -12.1947 -12.1947 -12.1886 -12.1886 -12.1786 -12.1786 -12.1725 -12.1725 -12.1674 -12.1674 -12.1487 -12.1487 -12.1438 -12.1438 -12.1267 -12.1267 -12.1247 -12.1247 -12.1194 -12.1194 -12.1165 -12.1165 -12.1000 -12.1000 -12.0973 -12.0973 -12.0841 -12.0841 -12.0820 -12.0820 -0.7226 -0.7226 -0.7216 -0.7216 0.0559 0.0559 0.0569 0.0569 1.2200 1.2200 1.2321 1.2321 2.1789 2.1789 2.1927 2.1927 3.7547 3.7547 3.7862 3.7862 5.6389 5.6389 5.6975 5.6975 6.1886 6.1886 6.2437 6.2437 6.8286 6.8286 6.8833 6.8833 7.3405 7.3405 7.3998 7.3998 7.6989 7.6989 7.7970 7.7970 9.0949 9.0949 9.1300 9.1300 9.6717 9.6717 9.7171 9.7171 10.4650 10.4650 10.5467 10.5467 10.8184 10.8184 10.8494 10.8494 11.3208 11.3208 11.4564 11.4564 11.9526 11.9526 12.0846 12.0846 12.4517 12.4517 12.5846 12.5846 12.9837 12.9837 13.0210 13.0210 13.1053 13.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 21644 PWs) bands (ev): -44.2419 -44.2419 -44.2419 -44.2419 -16.2923 -16.2923 -16.2923 -16.2923 -16.1201 -16.1201 -16.1201 -16.1201 -16.1068 -16.1068 -16.1068 -16.1068 -13.4326 -13.4326 -13.4326 -13.4326 -13.4030 -13.4030 -13.4030 -13.4030 -13.3779 -13.3779 -13.3779 -13.3779 -13.3580 -13.3580 -13.3580 -13.3580 -13.3177 -13.3177 -13.3177 -13.3177 -13.3115 -13.3115 -13.3115 -13.3115 -13.1935 -13.1935 -13.1935 -13.1935 -13.1904 -13.1904 -13.1904 -13.1904 -13.1722 -13.1722 -13.1722 -13.1722 -13.1706 -13.1706 -13.1706 -13.1706 -12.4474 -12.4474 -12.4474 -12.4474 -12.4115 -12.4115 -12.4115 -12.4115 -12.3878 -12.3878 -12.3878 -12.3878 -12.3340 -12.3340 -12.3340 -12.3340 -12.2980 -12.2980 -12.2980 -12.2980 -12.2661 -12.2661 -12.2661 -12.2661 -12.2280 -12.2280 -12.2280 -12.2280 -12.2009 -12.2009 -12.2009 -12.2009 -12.1814 -12.1814 -12.1814 -12.1814 -12.1407 -12.1407 -12.1407 -12.1407 -12.1386 -12.1386 -12.1386 -12.1386 -12.1262 -12.1262 -12.1262 -12.1262 -12.1212 -12.1212 -12.1212 -12.1212 -12.1175 -12.1175 -12.1175 -12.1175 -12.1128 -12.1128 -12.1128 -12.1128 -0.2917 -0.2917 -0.2917 -0.2917 -0.2157 -0.2157 -0.2157 -0.2157 1.2759 1.2759 1.2759 1.2759 1.6692 1.6692 1.6692 1.6692 3.4661 3.4661 3.4661 3.4661 4.8329 4.8329 4.8329 4.8329 7.6028 7.6028 7.6028 7.6028 7.8695 7.8695 7.8695 7.8695 8.0489 8.0489 8.0489 8.0489 8.6054 8.6054 8.6054 8.6054 9.2652 9.2652 9.2652 9.2652 9.8084 9.8084 9.8084 9.8084 10.0288 10.0288 10.0288 10.0288 10.3375 10.3375 10.3375 10.3375 10.4790 10.4790 10.4790 10.4790 11.1497 11.1497 11.1497 11.1497 12.0537 12.0537 12.0537 12.0537 12.3710 12.3710 12.3710 12.3710 12.7237 12.7237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2382 ( 21620 PWs) bands (ev): -44.2419 -44.2419 -44.2419 -44.2419 -16.2923 -16.2923 -16.2923 -16.2923 -16.1200 -16.1200 -16.1200 -16.1200 -16.1068 -16.1068 -16.1068 -16.1068 -13.4326 -13.4326 -13.4326 -13.4326 -13.4034 -13.4034 -13.4034 -13.4034 -13.3774 -13.3774 -13.3774 -13.3774 -13.3577 -13.3577 -13.3577 -13.3577 -13.3177 -13.3177 -13.3177 -13.3177 -13.3117 -13.3117 -13.3117 -13.3117 -13.1935 -13.1935 -13.1935 -13.1935 -13.1904 -13.1904 -13.1904 -13.1904 -13.1722 -13.1722 -13.1722 -13.1722 -13.1705 -13.1705 -13.1705 -13.1705 -12.4471 -12.4471 -12.4471 -12.4471 -12.4114 -12.4114 -12.4114 -12.4114 -12.3879 -12.3879 -12.3879 -12.3879 -12.3348 -12.3348 -12.3348 -12.3348 -12.2974 -12.2974 -12.2974 -12.2974 -12.2656 -12.2656 -12.2656 -12.2656 -12.2282 -12.2282 -12.2282 -12.2282 -12.2015 -12.2015 -12.2015 -12.2015 -12.1812 -12.1812 -12.1812 -12.1812 -12.1403 -12.1403 -12.1403 -12.1403 -12.1383 -12.1383 -12.1383 -12.1383 -12.1258 -12.1258 -12.1258 -12.1258 -12.1222 -12.1222 -12.1222 -12.1222 -12.1171 -12.1171 -12.1171 -12.1171 -12.1129 -12.1129 -12.1129 -12.1129 -0.2672 -0.2672 -0.2672 -0.2672 -0.1556 -0.1556 -0.1556 -0.1556 1.0603 1.0603 1.0603 1.0603 1.5570 1.5570 1.5570 1.5570 3.9618 3.9618 3.9618 3.9618 5.3896 5.3896 5.3896 5.3896 6.6352 6.6352 6.6352 6.6352 6.8544 6.8544 6.8544 6.8544 7.8542 7.8542 7.8542 7.8542 9.1730 9.1730 9.1730 9.1730 9.6242 9.6242 9.6242 9.6242 9.8057 9.8057 9.8057 9.8057 9.8947 9.8947 9.8947 9.8947 10.5406 10.5406 10.5406 10.5406 10.8509 10.8509 10.8509 10.8509 11.2906 11.2906 11.2906 11.2906 12.1278 12.1278 12.1278 12.1278 12.8596 12.8596 12.8596 12.8596 13.1064 13.1064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.8449 ev ! total energy = -1823.95624509 Ry Harris-Foulkes estimate = -1823.95624509 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -799.10200465 Ry hartree contribution = 498.14354289 Ry xc contribution = -510.53445973 Ry ewald contribution = -1012.46315475 Ry smearing contrib. (-TS) = -0.00016885 Ry convergence has been achieved in 9 iterations Writing output data file NaSn5.save init_run : 11.52s CPU 7.73s WALL ( 1 calls) electrons : 270.25s CPU 207.57s WALL ( 1 calls) Called by init_run: wfcinit : 10.06s CPU 6.85s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 216.87s CPU 179.54s WALL ( 10 calls) sum_band : 47.74s CPU 24.92s WALL ( 10 calls) v_of_rho : 0.27s CPU 0.14s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.25s CPU 0.13s WALL ( 10 calls) newd : 5.39s CPU 2.96s WALL ( 10 calls) mix_rho : 0.23s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.29s WALL ( 252 calls) cegterg : 208.65s CPU 175.27s WALL ( 120 calls) Called by sum_band: sum_band:bec : 5.17s CPU 2.62s WALL ( 120 calls) addusdens : 1.17s CPU 0.78s WALL ( 10 calls) Called by *egterg: h_psi : 134.40s CPU 99.75s WALL ( 604 calls) s_psi : 9.00s CPU 8.81s WALL ( 604 calls) g_psi : 0.14s CPU 0.14s WALL ( 472 calls) cdiaghg : 50.58s CPU 50.66s WALL ( 580 calls) cegterg:over : 8.49s CPU 8.52s WALL ( 472 calls) cegterg:upda : 5.87s CPU 5.97s WALL ( 472 calls) cegterg:last : 2.39s CPU 2.40s WALL ( 120 calls) cdiaghg:chol : 2.06s CPU 2.11s WALL ( 580 calls) cdiaghg:inve : 1.79s CPU 1.78s WALL ( 580 calls) cdiaghg:para : 3.89s CPU 3.85s WALL ( 1160 calls) Called by h_psi: h_psi:vloc : 116.82s CPU 83.91s WALL ( 604 calls) h_psi:vnl : 17.12s CPU 15.48s WALL ( 604 calls) add_vuspsi : 8.16s CPU 7.54s WALL ( 604 calls) General routines calbec : 16.16s CPU 11.64s WALL ( 724 calls) fft : 0.93s CPU 0.51s WALL ( 304 calls) ffts : 0.25s CPU 0.11s WALL ( 80 calls) fftw : 142.82s CPU 96.51s WALL ( 285392 calls) interpolate : 0.47s CPU 0.25s WALL ( 80 calls) Parallel routines fft_scatter : 111.80s CPU 79.00s WALL ( 285776 calls) PWSCF : 4m53.92s CPU 4m 2.54s WALL This run was terminated on: 17:17:26 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=