Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:28:57 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 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 64 49 13 3986 2677 379 Max 65 50 14 3997 2700 388 Sum 4675 3597 983 287455 193489 27553 bravais-lattice index = 14 lattice parameter (alat) = 12.6234 a.u. unit-cell volume = 4306.7037 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 12.623370 celldm(2)= 1.476647 celldm(3)= 1.487725 celldm(4)= 0.224016 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 1.476647 0.000000 ) a(3) = ( 0.000000 0.333274 1.449915 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.677210 -0.155662 ) b(3) = ( 0.000000 0.000000 0.689696 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Sn 14.00 118.71000 Sn( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.1666368 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7249574 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.1666368 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7249574 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2298986), wk = 0.0555556 k( 3) = ( 0.0000000 0.2257367 -0.0518872), wk = 0.0555556 k( 4) = ( 0.0000000 0.2257367 0.1780113), wk = 0.0555556 k( 5) = ( 0.0000000 0.2257367 -0.2817858), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2298986), wk = 0.1111111 k( 8) = ( 0.2500000 0.2257367 -0.0518872), wk = 0.1111111 k( 9) = ( 0.2500000 0.2257367 0.1780113), wk = 0.1111111 k( 10) = ( 0.2500000 0.2257367 -0.2817858), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2298986), wk = 0.0555556 k( 13) = ( -0.5000000 0.2257367 -0.0518872), wk = 0.0555556 k( 14) = ( -0.5000000 0.2257367 0.1780113), wk = 0.0555556 k( 15) = ( -0.5000000 0.2257367 -0.2817858), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 287455 G-vectors FFT dimensions: ( 64, 96, 96) Smooth grid: 193489 G-vectors FFT dimensions: ( 60, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.11 Mb ( 684, 202) NL pseudopotentials 3.55 Mb ( 342, 680) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3996) G-vector shells 0.03 Mb ( 3950) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.43 Mb ( 684, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 4.19 Mb ( 680, 2, 202) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 167.99551, renormalised to 168.00000 Starting wfc are 200 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 17.6 secs per-process dynamical memory: 74.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 1.2 total cpu time spent up to now is 69.4 secs total energy = -1206.27294613 Ry Harris-Foulkes estimate = -1206.98283897 Ry estimated scf accuracy < 1.02194250 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 99.2 secs total energy = -1206.47506676 Ry Harris-Foulkes estimate = -1206.87515800 Ry estimated scf accuracy < 0.74392810 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 128.2 secs total energy = -1206.65453704 Ry Harris-Foulkes estimate = -1206.66045814 Ry estimated scf accuracy < 0.01567873 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-06, avg # of iterations = 4.8 total cpu time spent up to now is 161.7 secs total energy = -1206.65815796 Ry Harris-Foulkes estimate = -1206.65830422 Ry estimated scf accuracy < 0.00065427 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-07, avg # of iterations = 2.9 total cpu time spent up to now is 194.1 secs total energy = -1206.65832364 Ry Harris-Foulkes estimate = -1206.65840627 Ry estimated scf accuracy < 0.00017068 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.0 total cpu time spent up to now is 221.7 secs total energy = -1206.65836719 Ry Harris-Foulkes estimate = -1206.65837691 Ry estimated scf accuracy < 0.00002242 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 2.0 total cpu time spent up to now is 249.5 secs total energy = -1206.65837288 Ry Harris-Foulkes estimate = -1206.65837488 Ry estimated scf accuracy < 0.00000444 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 276.5 secs total energy = -1206.65837397 Ry Harris-Foulkes estimate = -1206.65837404 Ry estimated scf accuracy < 0.00000024 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 2.0 total cpu time spent up to now is 305.3 secs total energy = -1206.65837404 Ry Harris-Foulkes estimate = -1206.65837403 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-12, avg # of iterations = 2.0 total cpu time spent up to now is 333.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24165 PWs) bands (ev): -20.5890 -20.5890 -20.5890 -20.5890 -20.5889 -20.5889 -20.5889 -20.5889 -20.5873 -20.5873 -20.5873 -20.5873 -20.5872 -20.5872 -20.5872 -20.5872 -19.6454 -19.6454 -19.6453 -19.6453 -19.6452 -19.6452 -19.6451 -19.6451 -19.5211 -19.5211 -19.5210 -19.5210 -19.5209 -19.5209 -19.5208 -19.5208 -19.5194 -19.5194 -19.5192 -19.5192 -19.5191 -19.5191 -19.5190 -19.5190 -13.6518 -13.6518 -13.4645 -13.4645 -13.4538 -13.4538 -13.4521 -13.4521 -12.7221 -12.7221 -12.6902 -12.6902 -12.6792 -12.6792 -12.6434 -12.6434 -12.6408 -12.6408 -12.6126 -12.6126 -12.5987 -12.5987 -12.5955 -12.5955 -12.5908 -12.5908 -12.5641 -12.5641 -12.5579 -12.5579 -12.5548 -12.5548 -5.4133 -5.4133 -5.3720 -5.3720 -5.3687 -5.3687 -5.3568 -5.3568 -2.6191 -2.6191 -2.4911 -2.4911 -2.4793 -2.4793 -2.3948 -2.3948 -2.3944 -2.3944 -2.3471 -2.3471 -2.3122 -2.3122 -2.2763 -2.2763 -2.2617 -2.2617 -2.2168 -2.2168 -2.1038 -2.1038 -2.0357 -2.0357 -1.0876 -1.0876 -1.0132 -1.0132 -0.9244 -0.9244 -0.8830 -0.8830 -0.8554 -0.8554 -0.7722 -0.7722 -0.7397 -0.7397 -0.7308 -0.7308 -0.6193 -0.6193 -0.5647 -0.5647 -0.5417 -0.5417 -0.4652 -0.4652 -0.3465 -0.3465 -0.3158 -0.3158 -0.3024 -0.3024 -0.2973 -0.2973 -0.2889 -0.2889 -0.2497 -0.2497 -0.2220 -0.2220 -0.1532 -0.1532 -0.1318 -0.1318 -0.0658 -0.0658 -0.0433 -0.0433 0.0176 0.0176 0.0437 0.0437 0.0547 0.0547 0.0550 0.0550 0.1173 0.1173 0.1196 0.1196 0.1344 0.1344 0.1690 0.1690 0.2274 0.2274 3.8023 3.8023 4.3099 4.3099 4.3134 4.3134 4.3724 4.3724 6.9334 6.9334 6.9380 6.9380 7.0152 7.0152 7.0186 7.0186 7.2292 7.2292 7.2569 7.2569 7.3112 7.3112 7.4134 7.4134 7.4288 7.4288 7.5423 7.5423 7.5572 7.5572 7.6388 7.6388 8.2593 8.2593 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 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 0.0000 0.2299 ( 24181 PWs) bands (ev): -20.5890 -20.5890 -20.5890 -20.5890 -20.5889 -20.5889 -20.5889 -20.5889 -20.5873 -20.5873 -20.5873 -20.5873 -20.5872 -20.5872 -20.5872 -20.5872 -19.6453 -19.6453 -19.6453 -19.6453 -19.6452 -19.6452 -19.6451 -19.6451 -19.5211 -19.5211 -19.5210 -19.5210 -19.5208 -19.5208 -19.5208 -19.5208 -19.5193 -19.5193 -19.5192 -19.5192 -19.5190 -19.5190 -19.5190 -19.5190 -13.6147 -13.6147 -13.5272 -13.5272 -13.4545 -13.4545 -13.4376 -13.4376 -12.7047 -12.7047 -12.6761 -12.6761 -12.6699 -12.6699 -12.6374 -12.6374 -12.6346 -12.6346 -12.6212 -12.6212 -12.5958 -12.5958 -12.5897 -12.5897 -12.5878 -12.5878 -12.5782 -12.5782 -12.5755 -12.5755 -12.5670 -12.5670 -5.4135 -5.4135 -5.3953 -5.3953 -5.3566 -5.3566 -5.3448 -5.3448 -2.5971 -2.5971 -2.5332 -2.5332 -2.4730 -2.4730 -2.4478 -2.4478 -2.4059 -2.4059 -2.3504 -2.3504 -2.2821 -2.2821 -2.2732 -2.2732 -2.2438 -2.2438 -2.2124 -2.2124 -2.0908 -2.0908 -2.0638 -2.0638 -1.0038 -1.0038 -0.9906 -0.9906 -0.9726 -0.9726 -0.9162 -0.9162 -0.8047 -0.8047 -0.7991 -0.7991 -0.6777 -0.6777 -0.6658 -0.6658 -0.6524 -0.6524 -0.5871 -0.5871 -0.5579 -0.5579 -0.4710 -0.4710 -0.3502 -0.3502 -0.3161 -0.3161 -0.2742 -0.2742 -0.2572 -0.2572 -0.2304 -0.2304 -0.2211 -0.2211 -0.1876 -0.1876 -0.1585 -0.1585 -0.1014 -0.1014 -0.0745 -0.0745 -0.0618 -0.0618 -0.0142 -0.0142 -0.0114 -0.0114 0.0229 0.0229 0.0472 0.0472 0.0828 0.0828 0.1030 0.1030 0.1227 0.1227 0.1371 0.1371 0.1686 0.1686 3.9841 3.9841 4.2384 4.2384 4.3115 4.3115 4.3411 4.3411 6.8569 6.8569 6.8708 6.8708 6.9994 6.9994 7.0251 7.0251 7.1752 7.1752 7.2278 7.2278 7.3462 7.3462 7.3797 7.3797 7.4670 7.4670 7.5035 7.5035 7.5638 7.5638 7.6444 7.6444 8.5330 8.5330 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 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 0.2257-0.0519 ( 24167 PWs) bands (ev): -20.5891 -20.5891 -20.5890 -20.5890 -20.5889 -20.5889 -20.5889 -20.5889 -20.5873 -20.5873 -20.5873 -20.5873 -20.5872 -20.5872 -20.5872 -20.5872 -19.6453 -19.6453 -19.6453 -19.6453 -19.6452 -19.6452 -19.6451 -19.6451 -19.5211 -19.5211 -19.5210 -19.5210 -19.5209 -19.5209 -19.5208 -19.5208 -19.5193 -19.5193 -19.5192 -19.5192 -19.5191 -19.5191 -19.5190 -19.5190 -13.6116 -13.6116 -13.5194 -13.5194 -13.4803 -13.4803 -13.4230 -13.4230 -12.7141 -12.7141 -12.6719 -12.6719 -12.6673 -12.6673 -12.6461 -12.6461 -12.6207 -12.6207 -12.6131 -12.6131 -12.6046 -12.6046 -12.5896 -12.5896 -12.5889 -12.5889 -12.5845 -12.5845 -12.5722 -12.5722 -12.5644 -12.5644 -5.4210 -5.4210 -5.3846 -5.3846 -5.3714 -5.3714 -5.3354 -5.3354 -2.5998 -2.5998 -2.5753 -2.5753 -2.4710 -2.4710 -2.4485 -2.4485 -2.3974 -2.3974 -2.3192 -2.3192 -2.3099 -2.3099 -2.2777 -2.2777 -2.1946 -2.1946 -2.1433 -2.1433 -2.1164 -2.1164 -2.0764 -2.0764 -1.0852 -1.0852 -0.9768 -0.9768 -0.9635 -0.9635 -0.9124 -0.9124 -0.8463 -0.8463 -0.8273 -0.8273 -0.7444 -0.7444 -0.6787 -0.6787 -0.5691 -0.5691 -0.5162 -0.5162 -0.4546 -0.4546 -0.4483 -0.4483 -0.3661 -0.3661 -0.3420 -0.3420 -0.3223 -0.3223 -0.3007 -0.3007 -0.2797 -0.2797 -0.2344 -0.2344 -0.1828 -0.1828 -0.1593 -0.1593 -0.1196 -0.1196 -0.0636 -0.0636 -0.0519 -0.0519 -0.0410 -0.0410 0.0113 0.0113 0.0407 0.0407 0.0601 0.0601 0.0900 0.0900 0.1126 0.1126 0.1260 0.1260 0.1588 0.1588 0.1698 0.1698 3.9907 3.9907 4.2814 4.2814 4.2840 4.2840 4.3276 4.3276 6.7789 6.7789 6.8435 6.8435 7.0200 7.0200 7.0897 7.0897 7.1695 7.1695 7.2388 7.2388 7.3472 7.3472 7.4015 7.4015 7.4926 7.4926 7.5614 7.5614 7.6347 7.6347 7.6851 7.6851 8.4119 8.4119 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 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0.0000 0.0000 0.0000 k = 0.0000 0.2257 0.1780 ( 24159 PWs) bands (ev): -20.5890 -20.5890 -20.5890 -20.5890 -20.5889 -20.5889 -20.5889 -20.5889 -20.5873 -20.5873 -20.5873 -20.5873 -20.5872 -20.5872 -20.5872 -20.5872 -19.6453 -19.6453 -19.6453 -19.6453 -19.6452 -19.6452 -19.6452 -19.6452 -19.5211 -19.5211 -19.5210 -19.5210 -19.5209 -19.5209 -19.5208 -19.5208 -19.5193 -19.5193 -19.5192 -19.5192 -19.5191 -19.5191 -19.5191 -19.5191 -13.5971 -13.5971 -13.4915 -13.4915 -13.4781 -13.4781 -13.4766 -13.4766 -12.6895 -12.6895 -12.6826 -12.6826 -12.6690 -12.6690 -12.6283 -12.6283 -12.6256 -12.6256 -12.6135 -12.6135 -12.6005 -12.6005 -12.5932 -12.5932 -12.5921 -12.5921 -12.5895 -12.5895 -12.5785 -12.5785 -12.5655 -12.5655 -5.4015 -5.4015 -5.3729 -5.3729 -5.3722 -5.3722 -5.3710 -5.3710 -2.6090 -2.6090 -2.5627 -2.5627 -2.4765 -2.4765 -2.4405 -2.4405 -2.3906 -2.3906 -2.3485 -2.3485 -2.3061 -2.3061 -2.2422 -2.2422 -2.2009 -2.2009 -2.1531 -2.1531 -2.1325 -2.1325 -2.0598 -2.0598 -1.0342 -1.0342 -1.0138 -1.0138 -0.9699 -0.9699 -0.8768 -0.8768 -0.8492 -0.8492 -0.8004 -0.8004 -0.7493 -0.7493 -0.6728 -0.6728 -0.6143 -0.6143 -0.5788 -0.5788 -0.4678 -0.4678 -0.4399 -0.4399 -0.3720 -0.3720 -0.3337 -0.3337 -0.2915 -0.2915 -0.2863 -0.2863 -0.2609 -0.2609 -0.2444 -0.2444 -0.1679 -0.1679 -0.1526 -0.1526 -0.1150 -0.1150 -0.0879 -0.0879 -0.0656 -0.0656 -0.0358 -0.0358 -0.0294 -0.0294 0.0305 0.0305 0.0665 0.0665 0.0769 0.0769 0.1206 0.1206 0.1378 0.1378 0.1533 0.1533 0.2008 0.2008 4.0296 4.0296 4.2636 4.2636 4.3062 4.3062 4.3257 4.3257 6.7474 6.7474 6.7840 6.7840 6.9890 6.9890 7.0372 7.0372 7.1665 7.1665 7.2532 7.2532 7.2960 7.2960 7.3663 7.3663 7.4965 7.4965 7.5115 7.5115 7.6764 7.6764 7.7188 7.7188 8.5866 8.5866 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 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 0.2257-0.2818 ( 24143 PWs) bands (ev): -20.5890 -20.5890 -20.5890 -20.5890 -20.5889 -20.5889 -20.5889 -20.5889 -20.5873 -20.5873 -20.5873 -20.5873 -20.5872 -20.5872 -20.5872 -20.5872 -19.6453 -19.6453 -19.6453 -19.6453 -19.6452 -19.6452 -19.6452 -19.6452 -19.5211 -19.5211 -19.5211 -19.5211 -19.5209 -19.5209 -19.5208 -19.5208 -19.5193 -19.5193 -19.5193 -19.5193 -19.5191 -19.5191 -19.5190 -19.5190 -13.5612 -13.5612 -13.5327 -13.5327 -13.5210 -13.5210 -13.4301 -13.4301 -12.6912 -12.6912 -12.6683 -12.6683 -12.6515 -12.6515 -12.6373 -12.6373 -12.6255 -12.6255 -12.6115 -12.6115 -12.6103 -12.6103 -12.6052 -12.6052 -12.5919 -12.5919 -12.5866 -12.5866 -12.5753 -12.5753 -12.5716 -12.5716 -5.4135 -5.4135 -5.3925 -5.3925 -5.3651 -5.3651 -5.3437 -5.3437 -2.6106 -2.6106 -2.5681 -2.5681 -2.4638 -2.4638 -2.4443 -2.4443 -2.3868 -2.3868 -2.3577 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000-0.0000 ( 24188 PWs) bands (ev): -20.5890 -20.5890 -20.5890 -20.5890 -20.5889 -20.5889 -20.5888 -20.5888 -20.5873 -20.5873 -20.5873 -20.5873 -20.5872 -20.5872 -20.5872 -20.5872 -19.6454 -19.6454 -19.6453 -19.6453 -19.6452 -19.6452 -19.6451 -19.6451 -19.5211 -19.5211 -19.5210 -19.5210 -19.5209 -19.5209 -19.5208 -19.5208 -19.5194 -19.5194 -19.5192 -19.5192 -19.5191 -19.5191 -19.5190 -19.5190 -13.6114 -13.6114 -13.4684 -13.4684 -13.4471 -13.4471 -13.4407 -13.4407 -12.7038 -12.7038 -12.6998 -12.6998 -12.6713 -12.6713 -12.6601 -12.6601 -12.6348 -12.6348 -12.6304 -12.6304 -12.6281 -12.6281 -12.6147 -12.6147 -12.6059 -12.6059 -12.5625 -12.5625 -12.5604 -12.5604 -12.5583 -12.5583 -5.3965 -5.3965 -5.3713 -5.3713 -5.3634 -5.3634 -5.3478 -5.3478 -2.5682 -2.5682 -2.4928 -2.4928 -2.4653 -2.4653 -2.3846 -2.3846 -2.3557 -2.3557 -2.3317 -2.3317 -2.2966 -2.2966 -2.2463 -2.2463 -2.2174 -2.2174 -2.1884 -2.1884 -2.1585 -2.1585 -2.0360 -2.0360 -1.0705 -1.0705 -1.0002 -1.0002 -0.9813 -0.9813 -0.9167 -0.9167 -0.8883 -0.8883 -0.7824 -0.7824 -0.7182 -0.7182 -0.6599 -0.6599 -0.6246 -0.6246 -0.5393 -0.5393 -0.5048 -0.5048 -0.4821 -0.4821 -0.4333 -0.4333 -0.3793 -0.3793 -0.3443 -0.3443 -0.2902 -0.2902 -0.2525 -0.2525 -0.1807 -0.1807 -0.1656 -0.1656 -0.1173 -0.1173 -0.1108 -0.1108 -0.0847 -0.0847 -0.0550 -0.0550 -0.0433 -0.0433 0.0052 0.0052 0.0368 0.0368 0.0483 0.0483 0.0634 0.0634 0.0872 0.0872 0.1303 0.1303 0.1477 0.1477 0.1987 0.1987 3.9866 3.9866 4.2882 4.2882 4.3442 4.3442 4.3594 4.3594 6.8339 6.8339 6.9035 6.9035 6.9663 6.9663 7.0101 7.0101 7.1509 7.1509 7.2106 7.2106 7.2559 7.2559 7.3050 7.3050 7.3996 7.3996 7.4800 7.4800 7.5238 7.5238 7.6052 7.6052 8.3556 8.3556 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 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 = 0.2500-0.0000 0.2299 ( 24202 PWs) bands (ev): -20.5890 -20.5890 -20.5890 -20.5890 -20.5889 -20.5889 -20.5889 -20.5889 -20.5874 -20.5874 -20.5873 -20.5873 -20.5872 -20.5872 -20.5872 -20.5872 -19.6454 -19.6454 -19.6453 -19.6453 -19.6452 -19.6452 -19.6451 -19.6451 -19.5211 -19.5211 -19.5210 -19.5210 -19.5208 -19.5208 -19.5208 -19.5208 -19.5193 -19.5193 -19.5192 -19.5192 -19.5191 -19.5191 -19.5190 -19.5190 -13.5801 -13.5801 -13.5098 -13.5098 -13.4475 -13.4475 -13.4374 -13.4374 -12.7050 -12.7050 -12.6874 -12.6874 -12.6746 -12.6746 -12.6600 -12.6600 -12.6417 -12.6417 -12.6276 -12.6276 -12.6239 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7.2638 7.3492 7.3492 7.4416 7.4416 7.4810 7.4810 7.5624 7.5624 7.6186 7.6186 8.6116 8.6116 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 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 0.2257-0.0519 ( 24191 PWs) bands (ev): -20.5890 -20.5890 -20.5890 -20.5890 -20.5889 -20.5889 -20.5888 -20.5888 -20.5873 -20.5873 -20.5873 -20.5873 -20.5872 -20.5872 -20.5872 -20.5872 -19.6454 -19.6454 -19.6453 -19.6453 -19.6452 -19.6452 -19.6451 -19.6451 -19.5211 -19.5211 -19.5210 -19.5210 -19.5209 -19.5209 -19.5208 -19.5208 -19.5193 -19.5193 -19.5192 -19.5192 -19.5191 -19.5191 -19.5190 -19.5190 -13.5764 -13.5764 -13.4985 -13.4985 -13.4732 -13.4732 -13.4280 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4.2823 4.3123 4.3123 4.3399 4.3399 6.7482 6.7482 6.8782 6.8782 6.9318 6.9318 7.0518 7.0518 7.1081 7.1081 7.1993 7.1993 7.2483 7.2483 7.3126 7.3126 7.4057 7.4057 7.4955 7.4955 7.5655 7.5655 7.6119 7.6119 8.5543 8.5543 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 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-0.0132 0.0157 0.0157 0.0481 0.0481 0.0717 0.0717 0.0867 0.0867 0.1147 0.1147 0.1479 0.1479 0.1801 0.1801 4.1295 4.1295 4.2758 4.2758 4.3271 4.3271 4.3402 4.3402 6.7753 6.7753 6.8353 6.8353 6.9310 6.9310 6.9839 6.9839 7.0910 7.0910 7.1621 7.1621 7.2244 7.2244 7.2888 7.2888 7.4003 7.4003 7.4823 7.4823 7.5510 7.5510 7.6975 7.6975 8.7208 8.7208 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 ( 24256 PWs) bands (ev): -20.5890 -20.5890 -20.5890 -20.5890 -20.5889 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0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2299 ( 24162 PWs) bands (ev): -20.5890 -20.5890 -20.5890 -20.5890 -20.5889 -20.5889 -20.5889 -20.5889 -20.5874 -20.5874 -20.5873 -20.5873 -20.5872 -20.5872 -20.5872 -20.5872 -19.6454 -19.6454 -19.6453 -19.6453 -19.6451 -19.6451 -19.6450 -19.6450 -19.5211 -19.5211 -19.5210 -19.5210 -19.5208 -19.5208 -19.5208 -19.5208 -19.5193 -19.5193 -19.5192 -19.5192 -19.5191 -19.5191 -19.5190 -19.5190 -13.5153 -13.5153 -13.5153 -13.5153 -13.4414 -13.4414 -13.4414 -13.4414 -12.7192 -12.7192 -12.7188 -12.7188 -12.6710 -12.6710 -12.6693 -12.6693 -12.6392 -12.6392 -12.6379 -12.6379 -12.6131 -12.6131 -12.6115 -12.6115 -12.5961 -12.5961 -12.5939 -12.5939 -12.5702 -12.5702 -12.5695 -12.5695 -5.3980 -5.3980 -5.3979 -5.3979 -5.3262 -5.3262 -5.3259 -5.3259 -2.5570 -2.5570 -2.4939 -2.4939 -2.4272 -2.4272 -2.3842 -2.3842 -2.3496 -2.3496 -2.3025 -2.3025 -2.2519 -2.2519 -2.2317 -2.2317 -2.1706 -2.1706 -2.1620 -2.1620 -2.1150 -2.1150 -2.1017 -2.1017 -1.0517 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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 0.2257 0.1780 ( 24188 PWs) bands (ev): -20.5890 -20.5890 -20.5890 -20.5890 -20.5889 -20.5889 -20.5889 -20.5889 -20.5873 -20.5873 -20.5873 -20.5873 -20.5872 -20.5872 -20.5872 -20.5872 -19.6454 -19.6454 -19.6453 -19.6453 -19.6451 -19.6451 -19.6451 -19.6451 -19.5211 -19.5211 -19.5210 -19.5210 -19.5208 -19.5208 -19.5208 -19.5208 -19.5193 -19.5193 -19.5192 -19.5192 -19.5191 -19.5191 -19.5190 -19.5190 -13.5067 -13.5067 -13.5067 -13.5067 -13.4491 -13.4491 -13.4491 -13.4491 -12.7166 -12.7166 -12.7165 -12.7165 -12.6960 -12.6960 -12.6957 -12.6957 -12.6307 -12.6307 -12.6301 -12.6301 -12.6261 -12.6261 -12.6253 -12.6253 -12.5768 -12.5768 -12.5758 -12.5758 -12.5603 -12.5603 -12.5603 -12.5603 -5.3728 -5.3728 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2257-0.2818 ( 24202 PWs) bands (ev): -20.5890 -20.5890 -20.5890 -20.5890 -20.5889 -20.5889 -20.5889 -20.5889 -20.5873 -20.5873 -20.5873 -20.5873 -20.5872 -20.5872 -20.5872 -20.5872 -19.6453 -19.6453 -19.6453 -19.6453 -19.6451 -19.6451 -19.6451 -19.6451 -19.5211 -19.5211 -19.5210 -19.5210 -19.5208 -19.5208 -19.5208 -19.5208 -19.5193 -19.5193 -19.5192 -19.5192 -19.5191 -19.5191 -19.5190 -19.5190 -13.4990 -13.4990 -13.4990 -13.4990 -13.4580 -13.4580 -13.4580 -13.4580 -12.7291 -12.7291 -12.7286 -12.7286 -12.6765 -12.6765 -12.6753 -12.6753 -12.6425 -12.6425 -12.6423 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7.0779 7.0779 7.2628 7.2628 7.2723 7.2723 7.3593 7.3593 7.3999 7.3999 7.5288 7.5288 7.5444 7.5444 9.0277 9.0278 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 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 the Fermi energy is 1.6444 ev ! total energy = -1206.65837404 Ry Harris-Foulkes estimate = -1206.65837404 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -586.71262359 Ry hartree contribution = 361.29122485 Ry xc contribution = -365.79163718 Ry ewald contribution = -615.44533812 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SnCl4.save init_run : 8.63s CPU 9.03s WALL ( 1 calls) electrons : 308.26s CPU 315.62s WALL ( 1 calls) Called by init_run: wfcinit : 7.81s CPU 8.11s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 265.37s CPU 270.97s WALL ( 11 calls) sum_band : 39.68s CPU 40.68s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 3.05s CPU 3.82s WALL ( 11 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.73s CPU 0.76s WALL ( 345 calls) cegterg : 253.49s CPU 258.99s WALL ( 165 calls) Called by sum_band: sum_band:bec : 4.43s CPU 4.44s WALL ( 165 calls) addusdens : 1.20s CPU 1.88s WALL ( 11 calls) Called by *egterg: h_psi : 173.86s CPU 175.95s WALL ( 586 calls) s_psi : 25.06s CPU 25.06s WALL ( 586 calls) g_psi : 0.18s CPU 0.23s WALL ( 406 calls) cdiaghg : 32.91s CPU 33.09s WALL ( 556 calls) cegterg:over : 11.52s CPU 11.46s WALL ( 406 calls) cegterg:upda : 7.64s CPU 7.62s WALL ( 406 calls) cegterg:last : 3.72s CPU 3.71s WALL ( 165 calls) cdiaghg:chol : 1.55s CPU 1.58s WALL ( 556 calls) cdiaghg:inve : 1.22s CPU 1.23s WALL ( 556 calls) cdiaghg:para : 2.60s CPU 2.61s WALL ( 1112 calls) Called by h_psi: h_psi:vloc : 134.92s CPU 136.56s WALL ( 586 calls) h_psi:vnl : 38.24s CPU 38.66s WALL ( 586 calls) add_vuspsi : 19.68s CPU 20.07s WALL ( 586 calls) General routines calbec : 25.71s CPU 25.73s WALL ( 751 calls) fft : 0.45s CPU 0.43s WALL ( 335 calls) ffts : 0.06s CPU 0.07s WALL ( 88 calls) fftw : 153.78s CPU 155.65s WALL ( 414168 calls) interpolate : 0.16s CPU 0.17s WALL ( 88 calls) Parallel routines fft_scatter : 82.24s CPU 82.94s WALL ( 414591 calls) PWSCF : 5m32.75s CPU 5m49.92s WALL This run was terminated on: 9:34:47 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=