Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:35:22 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 69 53 14 3062 2048 289 Max 70 54 15 3066 2071 293 Sum 4973 3817 1029 220621 148431 20871 bravais-lattice index = 14 lattice parameter (alat) = 19.2695 a.u. unit-cell volume = 3303.1492 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 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)= 19.269536 celldm(2)= 0.671403 celldm(3)= 0.712994 celldm(4)= 0.264546 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 0.671403 0.000000 ) a(3) = ( 0.000000 0.188620 0.687592 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.489418 -0.408576 ) b(3) = ( 0.000000 0.000000 1.454351 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 PseudoPot. # 2 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 Ge 4.00 72.64000 Ge( 1.00) S 6.00 32.06500 S( 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3357017 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.3357017 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4847835), wk = 0.0740741 k( 3) = ( 0.0000000 0.4964725 -0.1361921), wk = 0.0740741 k( 4) = ( 0.0000000 0.4964725 0.3485914), wk = 0.0740741 k( 5) = ( 0.0000000 0.4964725 -0.6209756), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.4847835), wk = 0.1481481 k( 8) = ( 0.3333333 0.4964725 -0.1361921), wk = 0.1481481 k( 9) = ( 0.3333333 0.4964725 0.3485914), wk = 0.1481481 k( 10) = ( 0.3333333 0.4964725 -0.6209756), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 220621 G-vectors FFT dimensions: ( 100, 72, 72) Smooth grid: 148431 G-vectors FFT dimensions: ( 90, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 516, 172) NL pseudopotentials 2.36 Mb ( 258, 600) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3063) G-vector shells 0.02 Mb ( 2990) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.42 Mb ( 516, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 3.15 Mb ( 600, 2, 172) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 143.99243, renormalised to 144.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 85.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.4 secs total energy = -950.22302863 Ry Harris-Foulkes estimate = -950.82570384 Ry estimated scf accuracy < 0.93155993 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-04, avg # of iterations = 3.3 total cpu time spent up to now is 41.9 secs total energy = -950.41959804 Ry Harris-Foulkes estimate = -950.73136895 Ry estimated scf accuracy < 0.59203936 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 2.0 total cpu time spent up to now is 53.5 secs total energy = -950.55331446 Ry Harris-Foulkes estimate = -950.56791304 Ry estimated scf accuracy < 0.02897473 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 6.2 total cpu time spent up to now is 69.7 secs total energy = -950.56102445 Ry Harris-Foulkes estimate = -950.56549610 Ry estimated scf accuracy < 0.00958198 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-06, avg # of iterations = 3.1 total cpu time spent up to now is 82.4 secs total energy = -950.56312856 Ry Harris-Foulkes estimate = -950.56359744 Ry estimated scf accuracy < 0.00098137 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-07, avg # of iterations = 2.8 total cpu time spent up to now is 94.3 secs total energy = -950.56336586 Ry Harris-Foulkes estimate = -950.56340231 Ry estimated scf accuracy < 0.00007728 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 106.2 secs total energy = -950.56338721 Ry Harris-Foulkes estimate = -950.56338959 Ry estimated scf accuracy < 0.00000655 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-09, avg # of iterations = 2.9 total cpu time spent up to now is 118.2 secs total energy = -950.56338918 Ry Harris-Foulkes estimate = -950.56338910 Ry estimated scf accuracy < 0.00000049 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 130.7 secs total energy = -950.56338931 Ry Harris-Foulkes estimate = -950.56338936 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-11, avg # of iterations = 3.0 total cpu time spent up to now is 142.6 secs total energy = -950.56338934 Ry Harris-Foulkes estimate = -950.56338935 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 153.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18585 PWs) bands (ev): -16.0135 -16.0135 -16.0133 -16.0133 -16.0126 -16.0126 -16.0114 -16.0114 -15.9821 -15.9821 -15.9820 -15.9820 -15.9817 -15.9817 -15.9814 -15.9814 -14.9868 -14.9868 -14.9851 -14.9851 -14.9838 -14.9838 -14.9833 -14.9833 -14.9553 -14.9553 -14.9547 -14.9547 -14.9545 -14.9545 -14.9536 -14.9536 -14.9456 -14.9456 -14.9453 -14.9453 -14.9449 -14.9449 -14.9447 -14.9447 -9.1180 -9.1180 -8.8656 -8.8656 -7.7297 -7.7297 -7.6138 -7.6138 -7.3968 -7.3968 -7.1678 -7.1678 -7.0894 -7.0894 -7.0643 -7.0643 -6.9410 -6.9410 -6.7213 -6.7213 -6.5387 -6.5387 -6.4336 -6.4336 -3.3107 -3.3107 -3.0269 -3.0269 -2.5063 -2.5063 -1.7302 -1.7302 -1.2120 -1.2120 -1.0796 -1.0796 -0.7906 -0.7906 0.3543 0.3543 0.4701 0.4701 0.5440 0.5440 1.0509 1.0509 1.0542 1.0542 1.2918 1.2918 1.3949 1.3949 1.4226 1.4226 1.7306 1.7306 1.9059 1.9059 2.0337 2.0337 2.0876 2.0876 2.4844 2.4844 2.7542 2.7542 2.7820 2.7820 2.9197 2.9197 2.9765 2.9765 3.1026 3.1026 3.2672 3.2672 3.3512 3.3512 3.5051 3.5051 3.7035 3.7035 3.8383 3.8383 4.0736 4.0736 4.1333 4.1333 4.1919 4.1919 4.2806 4.2806 4.4383 4.4383 4.4514 4.4514 4.4880 4.4880 4.5197 4.5197 5.2684 5.2684 5.2875 5.2875 6.9467 6.9467 7.0774 7.0774 7.1598 7.1598 7.6111 7.6111 7.8860 7.8860 8.1775 8.1775 8.3009 8.3009 8.3023 8.3023 8.6203 8.6203 8.7203 8.7203 8.7591 8.7591 9.1107 9.1107 9.1738 9.1738 9.4606 9.4607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4848 ( 18560 PWs) bands (ev): -16.0135 -16.0135 -16.0133 -16.0133 -16.0126 -16.0126 -16.0114 -16.0114 -15.9821 -15.9821 -15.9820 -15.9820 -15.9817 -15.9817 -15.9814 -15.9814 -14.9868 -14.9868 -14.9851 -14.9851 -14.9838 -14.9838 -14.9833 -14.9833 -14.9552 -14.9552 -14.9547 -14.9547 -14.9545 -14.9545 -14.9536 -14.9536 -14.9456 -14.9456 -14.9453 -14.9453 -14.9449 -14.9449 -14.9448 -14.9448 -9.0219 -9.0219 -8.8853 -8.8853 -7.7020 -7.7020 -7.6190 -7.6190 -7.5972 -7.5972 -7.1201 -7.1201 -7.1130 -7.1130 -7.0699 -7.0699 -6.9928 -6.9928 -6.7108 -6.7108 -6.4870 -6.4870 -6.4854 -6.4854 -3.2202 -3.2202 -3.0636 -3.0636 -2.1569 -2.1569 -1.3261 -1.3261 -1.1601 -1.1601 -1.1218 -1.1218 -1.1126 -1.1126 0.3514 0.3514 0.4334 0.4334 0.5100 0.5100 0.9852 0.9852 1.1503 1.1503 1.2016 1.2016 1.4340 1.4340 1.4656 1.4656 1.7797 1.7797 1.8399 1.8399 1.9574 1.9574 2.1017 2.1017 2.2148 2.2148 2.3646 2.3646 2.6395 2.6395 2.9418 2.9418 3.0121 3.0121 3.1413 3.1413 3.2401 3.2401 3.4107 3.4107 3.4646 3.4646 3.6563 3.6563 3.8176 3.8176 3.9528 3.9528 3.9775 3.9775 4.0708 4.0708 4.1886 4.1886 4.2887 4.2887 4.4382 4.4382 4.4645 4.4645 4.8316 4.8316 5.2986 5.2986 5.5090 5.5090 7.1353 7.1353 7.2889 7.2889 7.3303 7.3303 7.8041 7.8041 7.8604 7.8604 8.2288 8.2288 8.2835 8.2835 8.5650 8.5650 8.7389 8.7389 8.9284 8.9284 9.0147 9.0147 9.2143 9.2143 9.3413 9.3413 9.4572 9.4572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4965-0.1362 ( 18535 PWs) bands (ev): -16.0136 -16.0136 -16.0132 -16.0132 -16.0124 -16.0124 -16.0117 -16.0117 -15.9824 -15.9824 -15.9822 -15.9822 -15.9814 -15.9814 -15.9812 -15.9812 -14.9862 -14.9862 -14.9850 -14.9850 -14.9844 -14.9844 -14.9836 -14.9836 -14.9549 -14.9549 -14.9546 -14.9546 -14.9539 -14.9539 -14.9535 -14.9535 -14.9458 -14.9458 -14.9455 -14.9455 -14.9451 -14.9451 -14.9447 -14.9447 -8.8772 -8.8772 -8.6302 -8.6302 -8.2479 -8.2479 -8.0263 -8.0263 -7.2956 -7.2956 -7.1709 -7.1709 -7.0659 -7.0659 -7.0311 -7.0311 -6.8471 -6.8471 -6.8427 -6.8427 -6.4765 -6.4765 -6.4314 -6.4314 -2.8235 -2.8235 -2.4953 -2.4953 -2.4681 -2.4681 -1.7563 -1.7563 -1.3145 -1.3145 -1.0756 -1.0756 -0.6847 -0.6847 0.1977 0.1977 0.4037 0.4037 0.5609 0.5609 0.6828 0.6828 0.8568 0.8568 0.9092 0.9092 1.2722 1.2722 1.3081 1.3081 1.8897 1.8897 1.9220 1.9220 2.0422 2.0422 2.1368 2.1368 2.5337 2.5337 2.6490 2.6490 2.7364 2.7364 2.8107 2.8107 3.0473 3.0473 3.1030 3.1030 3.1944 3.1944 3.4480 3.4480 3.5043 3.5043 3.7511 3.7511 3.8679 3.8679 3.8846 3.8846 3.9425 3.9425 4.1834 4.1834 4.2573 4.2573 4.3838 4.3838 4.4564 4.4564 4.6103 4.6103 4.8560 4.8560 5.0125 5.0125 5.2226 5.2226 7.2846 7.2846 7.3213 7.3213 7.5482 7.5482 7.7643 7.7643 7.9714 7.9714 8.1183 8.1183 8.4660 8.4660 8.6368 8.6368 8.7184 8.7184 8.8076 8.8076 8.9101 8.9101 9.2206 9.2206 9.3004 9.3004 9.3852 9.3852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4965 0.3486 ( 18543 PWs) bands (ev): -16.0136 -16.0136 -16.0132 -16.0132 -16.0124 -16.0124 -16.0117 -16.0117 -15.9824 -15.9824 -15.9822 -15.9822 -15.9814 -15.9814 -15.9812 -15.9812 -14.9862 -14.9862 -14.9850 -14.9850 -14.9844 -14.9844 -14.9836 -14.9836 -14.9549 -14.9549 -14.9546 -14.9546 -14.9539 -14.9539 -14.9535 -14.9535 -14.9459 -14.9459 -14.9455 -14.9455 -14.9451 -14.9451 -14.9447 -14.9447 -8.8307 -8.8307 -8.6372 -8.6372 -8.1238 -8.1238 -8.0900 -8.0900 -7.3861 -7.3861 -7.1786 -7.1786 -7.0922 -7.0922 -7.0194 -7.0194 -6.9204 -6.9204 -6.8400 -6.8400 -6.4979 -6.4979 -6.4548 -6.4548 -2.8070 -2.8070 -2.3682 -2.3682 -2.3626 -2.3626 -1.6565 -1.6565 -1.2608 -1.2608 -1.1382 -1.1382 -0.6663 -0.6663 0.1422 0.1422 0.4111 0.4111 0.7600 0.7600 0.8226 0.8226 0.9498 0.9498 1.0727 1.0727 1.3472 1.3472 1.4113 1.4113 1.6395 1.6395 1.8427 1.8427 2.0934 2.0934 2.1145 2.1145 2.4047 2.4047 2.4617 2.4617 2.6176 2.6176 2.7675 2.7675 2.8731 2.8731 2.9131 2.9131 3.1231 3.1231 3.4507 3.4507 3.5441 3.5441 3.6332 3.6332 3.8728 3.8728 3.9178 3.9178 3.9502 3.9502 4.1105 4.1105 4.1314 4.1314 4.1993 4.1993 4.3314 4.3314 4.5228 4.5228 4.8302 4.8302 4.8605 4.8605 5.2709 5.2709 7.1658 7.1658 7.3654 7.3654 7.7969 7.7969 8.0930 8.0930 8.1910 8.1910 8.3643 8.3643 8.5172 8.5172 8.6799 8.6799 8.7851 8.7851 8.8368 8.8368 8.8960 8.8960 9.0524 9.0524 9.2064 9.2064 9.5245 9.5245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4965-0.6210 ( 18571 PWs) bands (ev): -16.0135 -16.0135 -16.0132 -16.0132 -16.0124 -16.0124 -16.0117 -16.0117 -15.9824 -15.9824 -15.9822 -15.9822 -15.9814 -15.9814 -15.9812 -15.9812 -14.9862 -14.9862 -14.9850 -14.9850 -14.9844 -14.9844 -14.9836 -14.9836 -14.9549 -14.9549 -14.9546 -14.9546 -14.9539 -14.9539 -14.9535 -14.9535 -14.9458 -14.9458 -14.9455 -14.9455 -14.9451 -14.9451 -14.9447 -14.9447 -8.7464 -8.7464 -8.6750 -8.6750 -8.2470 -8.2470 -8.0268 -8.0268 -7.4900 -7.4900 -7.1408 -7.1408 -7.0471 -7.0471 -7.0352 -7.0352 -6.8709 -6.8709 -6.8507 -6.8507 -6.5089 -6.5089 -6.4264 -6.4264 -2.8029 -2.8029 -2.5021 -2.5021 -2.1533 -2.1533 -1.4723 -1.4723 -1.2455 -1.2455 -1.2120 -1.2120 -0.6778 -0.6778 0.0042 0.0042 0.2390 0.2390 0.4930 0.4930 0.9029 0.9029 1.0156 1.0156 1.0524 1.0524 1.2307 1.2307 1.3691 1.3691 1.6247 1.6247 1.9928 1.9928 2.0439 2.0439 2.1731 2.1731 2.2693 2.2693 2.5822 2.5822 2.6180 2.6180 2.8211 2.8211 2.8323 2.8323 3.1581 3.1581 3.1855 3.1855 3.2908 3.2908 3.5026 3.5026 3.6600 3.6600 3.9289 3.9289 3.9630 3.9630 3.9863 3.9863 4.0361 4.0361 4.1735 4.1735 4.2019 4.2019 4.4654 4.4654 4.5737 4.5737 4.6667 4.6667 5.0451 5.0451 5.2011 5.2011 7.4494 7.4494 7.5058 7.5058 7.8784 7.8784 7.9737 7.9737 8.1900 8.1900 8.2712 8.2712 8.4078 8.4078 8.6029 8.6029 8.7596 8.7596 8.9228 8.9228 9.0726 9.0726 9.0868 9.0868 9.1803 9.1803 9.5615 9.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 18550 PWs) bands (ev): -16.0135 -16.0135 -16.0133 -16.0133 -16.0123 -16.0123 -16.0117 -16.0117 -15.9821 -15.9821 -15.9820 -15.9820 -15.9816 -15.9816 -15.9815 -15.9815 -14.9864 -14.9864 -14.9855 -14.9855 -14.9838 -14.9838 -14.9834 -14.9834 -14.9551 -14.9551 -14.9548 -14.9548 -14.9543 -14.9543 -14.9538 -14.9538 -14.9456 -14.9456 -14.9454 -14.9454 -14.9448 -14.9448 -14.9447 -14.9447 -9.0640 -9.0640 -8.9395 -8.9395 -7.6842 -7.6842 -7.6289 -7.6289 -7.3662 -7.3662 -7.2729 -7.2729 -7.0669 -7.0669 -7.0641 -7.0641 -6.8066 -6.8066 -6.6642 -6.6642 -6.6165 -6.6165 -6.5203 -6.5203 -3.2345 -3.2345 -3.0925 -3.0925 -2.3174 -2.3174 -1.9104 -1.9104 -1.3298 -1.3298 -1.2050 -1.2050 -0.4726 -0.4726 0.0175 0.0175 0.5284 0.5284 0.7733 0.7733 0.9463 0.9463 1.0418 1.0418 1.1594 1.1594 1.3779 1.3779 1.6437 1.6437 1.8137 1.8137 1.8846 1.8846 2.0771 2.0771 2.1814 2.1814 2.4369 2.4369 2.6390 2.6390 2.6458 2.6458 3.0043 3.0043 3.1162 3.1162 3.1977 3.1977 3.2696 3.2696 3.4465 3.4465 3.5994 3.5994 3.7516 3.7516 3.8063 3.8063 3.8651 3.8651 3.9948 3.9948 4.0304 4.0304 4.2817 4.2817 4.3198 4.3198 4.5141 4.5141 4.5992 4.5992 4.7651 4.7651 4.9794 4.9794 5.1202 5.1202 7.0864 7.0864 7.2318 7.2318 7.2624 7.2624 7.5607 7.5607 7.9611 7.9611 8.1804 8.1804 8.2747 8.2747 8.4453 8.4453 8.5743 8.5743 8.8227 8.8227 8.9628 8.9628 8.9992 8.9992 9.1293 9.1293 9.3951 9.3951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.4848 ( 18559 PWs) bands (ev): -16.0135 -16.0135 -16.0133 -16.0133 -16.0123 -16.0123 -16.0117 -16.0117 -15.9821 -15.9821 -15.9820 -15.9820 -15.9816 -15.9816 -15.9815 -15.9815 -14.9864 -14.9864 -14.9855 -14.9855 -14.9838 -14.9838 -14.9834 -14.9834 -14.9551 -14.9551 -14.9548 -14.9548 -14.9543 -14.9543 -14.9538 -14.9538 -14.9455 -14.9455 -14.9454 -14.9454 -14.9448 -14.9448 -14.9447 -14.9447 -8.9886 -8.9886 -8.9202 -8.9202 -7.7222 -7.7222 -7.6733 -7.6733 -7.4861 -7.4861 -7.3106 -7.3106 -7.0676 -7.0676 -7.0645 -7.0645 -6.8000 -6.8000 -6.6650 -6.6650 -6.5610 -6.5610 -6.5453 -6.5453 -3.1770 -3.1770 -3.0993 -3.0993 -2.0403 -2.0403 -1.6904 -1.6904 -1.2578 -1.2578 -1.2004 -1.2004 -0.5378 -0.5378 0.0846 0.0846 0.4954 0.4954 0.6067 0.6067 0.8748 0.8748 1.1188 1.1188 1.2653 1.2653 1.2907 1.2907 1.6858 1.6858 1.7219 1.7219 1.7649 1.7649 1.9938 1.9938 2.0306 2.0306 2.2083 2.2083 2.5583 2.5583 2.6692 2.6692 2.9203 2.9203 2.9891 2.9891 3.1457 3.1457 3.2593 3.2593 3.3496 3.3496 3.5540 3.5540 3.6158 3.6158 3.7948 3.7948 3.8624 3.8624 3.9990 3.9990 4.0993 4.0993 4.1713 4.1713 4.4250 4.4250 4.4756 4.4756 4.6526 4.6526 4.8326 4.8326 5.0955 5.0955 5.2009 5.2009 7.1668 7.1668 7.2023 7.2023 7.5821 7.5821 7.7429 7.7429 7.9822 7.9822 8.3482 8.3482 8.5214 8.5214 8.5871 8.5871 8.7492 8.7492 8.8299 8.8299 8.9201 8.9201 9.0320 9.0320 9.2217 9.2217 9.3593 9.3593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4965-0.1362 ( 18556 PWs) bands (ev): -16.0135 -16.0135 -16.0131 -16.0131 -16.0123 -16.0123 -16.0119 -16.0119 -15.9823 -15.9823 -15.9822 -15.9822 -15.9814 -15.9814 -15.9812 -15.9812 -14.9859 -14.9859 -14.9851 -14.9851 -14.9843 -14.9843 -14.9839 -14.9839 -14.9549 -14.9549 -14.9545 -14.9545 -14.9540 -14.9540 -14.9536 -14.9536 -14.9460 -14.9460 -14.9455 -14.9455 -14.9450 -14.9450 -14.9448 -14.9448 -8.8263 -8.8263 -8.7064 -8.7064 -8.1865 -8.1865 -8.0792 -8.0792 -7.2772 -7.2772 -7.2232 -7.2232 -7.0644 -7.0644 -7.0361 -7.0361 -6.7835 -6.7835 -6.7173 -6.7173 -6.5455 -6.5455 -6.5018 -6.5018 -2.7462 -2.7462 -2.5704 -2.5704 -2.3487 -2.3487 -1.9956 -1.9956 -1.2198 -1.2198 -0.9202 -0.9202 -0.7317 -0.7317 -0.2145 -0.2145 0.4940 0.4940 0.5973 0.5973 0.7623 0.7623 0.8857 0.8857 1.0488 1.0488 1.2889 1.2889 1.4301 1.4301 1.6550 1.6550 1.9612 1.9612 1.9829 1.9829 2.1561 2.1561 2.4010 2.4010 2.7849 2.7849 2.8493 2.8493 2.9841 2.9841 3.0980 3.0980 3.1803 3.1803 3.2848 3.2848 3.3330 3.3330 3.5799 3.5799 3.6945 3.6945 3.7535 3.7535 3.7965 3.7965 4.0072 4.0072 4.0786 4.0786 4.1051 4.1051 4.3308 4.3308 4.3945 4.3945 4.7265 4.7265 4.8727 4.8727 5.0113 5.0113 5.0626 5.0626 7.4074 7.4074 7.5701 7.5701 7.7320 7.7320 7.8020 7.8020 7.9201 7.9201 8.2646 8.2646 8.4251 8.4251 8.5543 8.5543 8.6584 8.6584 8.7712 8.7712 8.9352 8.9352 8.9837 8.9837 9.1435 9.1435 9.2444 9.2444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4965 0.3486 ( 18542 PWs) bands (ev): -16.0135 -16.0135 -16.0131 -16.0131 -16.0123 -16.0123 -16.0119 -16.0119 -15.9823 -15.9823 -15.9822 -15.9822 -15.9814 -15.9814 -15.9812 -15.9812 -14.9859 -14.9859 -14.9851 -14.9851 -14.9843 -14.9843 -14.9839 -14.9839 -14.9549 -14.9549 -14.9545 -14.9545 -14.9540 -14.9540 -14.9536 -14.9536 -14.9460 -14.9460 -14.9455 -14.9455 -14.9450 -14.9450 -14.9448 -14.9448 -8.7875 -8.7875 -8.6916 -8.6916 -8.1110 -8.1110 -8.0933 -8.0933 -7.3495 -7.3495 -7.2397 -7.2397 -7.1551 -7.1551 -7.0757 -7.0757 -6.7865 -6.7865 -6.6839 -6.6839 -6.5812 -6.5812 -6.5159 -6.5159 -2.7103 -2.7103 -2.4951 -2.4951 -2.2361 -2.2361 -1.9063 -1.9063 -1.1968 -1.1968 -0.9970 -0.9970 -0.6263 -0.6263 -0.1758 -0.1758 0.5522 0.5522 0.7416 0.7416 0.8585 0.8585 0.9752 0.9752 1.1265 1.1265 1.3011 1.3011 1.4047 1.4047 1.5284 1.5284 1.8617 1.8617 2.0846 2.0846 2.1861 2.1861 2.3507 2.3507 2.5211 2.5211 2.6334 2.6334 2.9609 2.9609 3.0486 3.0486 3.1149 3.1149 3.3140 3.3140 3.3638 3.3638 3.4734 3.4734 3.5393 3.5393 3.7265 3.7265 3.8494 3.8494 3.8711 3.8711 4.0372 4.0372 4.0592 4.0592 4.2014 4.2014 4.2886 4.2886 4.5467 4.5467 4.7412 4.7412 4.9207 4.9207 5.0837 5.0837 7.3718 7.3718 7.6181 7.6181 7.7666 7.7666 7.9126 7.9126 8.1746 8.1746 8.3235 8.3235 8.4525 8.4525 8.5685 8.5685 8.7211 8.7211 8.9377 8.9377 9.0707 9.0707 9.2220 9.2220 9.2996 9.2996 9.4388 9.4388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4965-0.6210 ( 18554 PWs) bands (ev): -16.0135 -16.0135 -16.0131 -16.0131 -16.0123 -16.0123 -16.0119 -16.0119 -15.9823 -15.9823 -15.9822 -15.9822 -15.9814 -15.9814 -15.9812 -15.9812 -14.9859 -14.9859 -14.9851 -14.9851 -14.9843 -14.9843 -14.9839 -14.9839 -14.9549 -14.9549 -14.9545 -14.9545 -14.9540 -14.9540 -14.9536 -14.9536 -14.9460 -14.9460 -14.9454 -14.9454 -14.9450 -14.9450 -14.9448 -14.9448 -8.7279 -8.7279 -8.6922 -8.6922 -8.1982 -8.1982 -8.0892 -8.0892 -7.4504 -7.4504 -7.3180 -7.3180 -7.0465 -7.0465 -6.9966 -6.9966 -6.7596 -6.7596 -6.7105 -6.7105 -6.5575 -6.5575 -6.5131 -6.5131 -2.7425 -2.7425 -2.5976 -2.5976 -2.0601 -2.0601 -1.7805 -1.7805 -1.1183 -1.1183 -0.9023 -0.9023 -0.7534 -0.7534 -0.2852 -0.2852 0.3132 0.3132 0.4483 0.4483 0.9468 0.9468 1.0825 1.0825 1.1347 1.1347 1.2570 1.2570 1.3199 1.3199 1.5474 1.5474 1.9754 1.9754 2.0310 2.0310 2.2494 2.2494 2.3308 2.3308 2.5725 2.5725 2.6189 2.6189 2.8741 2.8741 2.9465 2.9465 3.1711 3.1711 3.2674 3.2674 3.3303 3.3303 3.4972 3.4972 3.6408 3.6408 3.7885 3.7885 3.8516 3.8516 3.8773 3.8773 4.0389 4.0389 4.1472 4.1472 4.2295 4.2295 4.3215 4.3215 4.7201 4.7201 4.8437 4.8437 4.8898 4.8898 5.0836 5.0836 7.5798 7.5798 7.6861 7.6861 7.9134 7.9134 7.9479 7.9479 8.2109 8.2109 8.3764 8.3764 8.5462 8.5462 8.5826 8.5826 8.6823 8.6823 8.8075 8.8075 8.8362 8.8362 9.0538 9.0538 9.2367 9.2367 9.3878 9.3878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3851 ev ! total energy = -950.56338935 Ry Harris-Foulkes estimate = -950.56338935 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -349.34101482 Ry hartree contribution = 247.20065124 Ry xc contribution = -279.77307147 Ry ewald contribution = -568.64995429 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SnGeS3.save init_run : 4.41s CPU 4.54s WALL ( 1 calls) electrons : 145.46s CPU 146.61s WALL ( 1 calls) Called by init_run: wfcinit : 3.66s CPU 3.72s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 124.45s CPU 125.37s WALL ( 12 calls) sum_band : 18.23s CPU 18.41s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 2.76s CPU 2.80s WALL ( 12 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.32s WALL ( 250 calls) cegterg : 119.11s CPU 119.95s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.50s CPU 2.52s WALL ( 120 calls) addusdens : 1.36s CPU 1.37s WALL ( 12 calls) Called by *egterg: h_psi : 73.58s CPU 74.44s WALL ( 493 calls) s_psi : 12.07s CPU 12.05s WALL ( 493 calls) g_psi : 0.11s CPU 0.11s WALL ( 363 calls) cdiaghg : 22.46s CPU 22.54s WALL ( 473 calls) cegterg:over : 5.31s CPU 5.31s WALL ( 363 calls) cegterg:upda : 3.71s CPU 3.70s WALL ( 363 calls) cegterg:last : 1.67s CPU 1.65s WALL ( 120 calls) cdiaghg:chol : 1.08s CPU 1.04s WALL ( 473 calls) cdiaghg:inve : 0.74s CPU 0.81s WALL ( 473 calls) cdiaghg:para : 1.68s CPU 1.70s WALL ( 946 calls) Called by h_psi: h_psi:vloc : 54.54s CPU 55.36s WALL ( 493 calls) h_psi:vnl : 18.82s CPU 18.85s WALL ( 493 calls) add_vuspsi : 9.87s CPU 9.89s WALL ( 493 calls) General routines calbec : 12.30s CPU 12.29s WALL ( 613 calls) fft : 0.22s CPU 0.22s WALL ( 366 calls) ffts : 0.04s CPU 0.05s WALL ( 96 calls) fftw : 62.62s CPU 63.57s WALL ( 257956 calls) interpolate : 0.11s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 37.95s CPU 38.70s WALL ( 258418 calls) PWSCF : 2m38.01s CPU 2m40.93s WALL This run was terminated on: 21:38: 3 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=