Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 4:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 45 23 6 2755 987 142 Max 46 24 7 2764 1013 149 Sum 3267 1661 451 198597 71821 10441 bravais-lattice index = 14 lattice parameter (alat) = 8.1882 a.u. unit-cell volume = 1459.8626 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 8.188183 celldm(2)= 1.528964 celldm(3)= 1.739211 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 1.528964 0.000000 ) a(3) = ( 0.000000 0.000000 1.739211 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.654038 -0.000000 ) b(3) = ( 0.000000 0.000000 0.574973 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Sn 14.00 118.71000 Sn( 1.00) Ni 10.00 58.69340 Ni( 1.00) Sc 11.00 44.95590 Sc( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7644819 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8696054 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7644819 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8696054 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7644819 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8696054 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7644819 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8696054 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1916578), wk = 0.0444444 k( 3) = ( 0.0000000 0.2180126 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2180126 0.1916578), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1916578), wk = 0.0888889 k( 7) = ( 0.2000000 0.2180126 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2180126 0.1916578), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1916578), wk = 0.0888889 k( 11) = ( 0.4000000 0.2180126 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2180126 0.1916578), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 198597 G-vectors FFT dimensions: ( 54, 80, 96) Smooth grid: 71821 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 258, 168) NL pseudopotentials 0.80 Mb ( 129, 408) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2757) G-vector shells 0.01 Mb ( 1359) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.65 Mb ( 258, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.09 Mb ( 408, 2, 168) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 139.98437, renormalised to 140.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 66.0 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 16.6 secs total energy = -1442.91249838 Ry Harris-Foulkes estimate = -1446.41773034 Ry estimated scf accuracy < 4.04433311 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 6.6 total cpu time spent up to now is 40.8 secs total energy = -1432.03067236 Ry Harris-Foulkes estimate = -1470.19178507 Ry estimated scf accuracy < 286.39620764 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 5.2 total cpu time spent up to now is 58.4 secs total energy = -1445.97107093 Ry Harris-Foulkes estimate = -1446.40343396 Ry estimated scf accuracy < 1.28696400 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 66.6 secs total energy = -1445.92004893 Ry Harris-Foulkes estimate = -1446.07773766 Ry estimated scf accuracy < 0.81041695 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 4.5 total cpu time spent up to now is 77.4 secs total energy = -1445.97254609 Ry Harris-Foulkes estimate = -1445.99693266 Ry estimated scf accuracy < 0.11527614 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-05, avg # of iterations = 6.5 total cpu time spent up to now is 90.9 secs total energy = -1445.98072533 Ry Harris-Foulkes estimate = -1445.98660477 Ry estimated scf accuracy < 0.01724076 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.9 total cpu time spent up to now is 106.5 secs total energy = -1445.98516662 Ry Harris-Foulkes estimate = -1445.98569024 Ry estimated scf accuracy < 0.00116960 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-07, avg # of iterations = 5.5 total cpu time spent up to now is 119.9 secs total energy = -1445.98541189 Ry Harris-Foulkes estimate = -1445.98549912 Ry estimated scf accuracy < 0.00054620 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-07, avg # of iterations = 1.4 total cpu time spent up to now is 127.3 secs total energy = -1445.98541626 Ry Harris-Foulkes estimate = -1445.98544047 Ry estimated scf accuracy < 0.00012231 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-08, avg # of iterations = 3.8 total cpu time spent up to now is 136.8 secs total energy = -1445.98543029 Ry Harris-Foulkes estimate = -1445.98543286 Ry estimated scf accuracy < 0.00000705 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 5.0 total cpu time spent up to now is 152.5 secs total energy = -1445.98543448 Ry Harris-Foulkes estimate = -1445.98543590 Ry estimated scf accuracy < 0.00000853 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 1.1 total cpu time spent up to now is 159.4 secs total energy = -1445.98543476 Ry Harris-Foulkes estimate = -1445.98543490 Ry estimated scf accuracy < 0.00000061 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-10, avg # of iterations = 4.8 total cpu time spent up to now is 171.8 secs total energy = -1445.98543496 Ry Harris-Foulkes estimate = -1445.98543502 Ry estimated scf accuracy < 0.00000015 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.7 total cpu time spent up to now is 180.2 secs total energy = -1445.98543496 Ry Harris-Foulkes estimate = -1445.98543497 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 4.8 total cpu time spent up to now is 193.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8995 PWs) bands (ev): -36.9369 -36.9369 -36.9349 -36.9349 -36.9221 -36.9221 -36.9204 -36.9204 -15.9435 -15.9435 -15.9374 -15.9374 -15.8970 -15.8970 -15.8857 -15.8857 -15.4681 -15.4681 -15.4628 -15.4628 -15.4106 -15.4106 -15.3964 -15.3964 -15.3933 -15.3933 -15.3800 -15.3800 -15.3609 -15.3609 -15.3571 -15.3571 -8.7715 -8.7715 -8.7617 -8.7617 -8.7596 -8.7596 -8.7530 -8.7530 -8.7441 -8.7441 -8.7390 -8.7390 -8.7346 -8.7346 -8.7330 -8.7330 -7.7482 -7.7482 -7.7399 -7.7399 -7.7389 -7.7389 -7.7323 -7.7323 -7.7317 -7.7317 -7.7196 -7.7196 -7.7163 -7.7163 -7.7116 -7.7116 -7.7101 -7.7101 -7.7057 -7.7057 -7.7030 -7.7030 -7.6975 -7.6975 2.7693 2.7693 4.5667 4.5667 5.0808 5.0808 5.0866 5.0866 7.8126 7.8126 8.1939 8.1939 9.2437 9.2437 9.4682 9.4682 9.5820 9.5820 9.6189 9.6189 10.0382 10.0382 10.0760 10.0760 10.1825 10.1825 10.2393 10.2393 10.3988 10.3988 10.4337 10.4337 10.6567 10.6567 10.7922 10.7922 10.8574 10.8574 10.8890 10.8890 10.9061 10.9061 11.0741 11.0741 11.0766 11.0766 11.2507 11.2507 11.2550 11.2550 11.3361 11.3361 11.3996 11.3996 11.5449 11.5449 11.6743 11.6743 11.8591 11.8591 12.0413 12.0413 12.0569 12.0569 12.3467 12.3467 12.8917 12.8917 13.1613 13.1613 13.7669 13.7669 13.9914 13.9914 14.2191 14.2191 14.2529 14.2529 14.4025 14.4025 14.4640 14.4640 14.4877 14.4877 14.5075 14.5075 14.8404 14.8404 15.1079 15.1079 15.2111 15.2111 15.3302 15.3302 15.4626 15.4626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1917 ( 8946 PWs) bands (ev): -36.9364 -36.9364 -36.9354 -36.9354 -36.9216 -36.9216 -36.9208 -36.9208 -15.9420 -15.9420 -15.9391 -15.9391 -15.8939 -15.8939 -15.8883 -15.8883 -15.4668 -15.4668 -15.4642 -15.4642 -15.4075 -15.4075 -15.4011 -15.4011 -15.3886 -15.3886 -15.3827 -15.3827 -15.3599 -15.3599 -15.3580 -15.3580 -8.7695 -8.7695 -8.7651 -8.7651 -8.7570 -8.7570 -8.7543 -8.7543 -8.7421 -8.7421 -8.7391 -8.7391 -8.7350 -8.7350 -8.7338 -8.7338 -7.7468 -7.7468 -7.7433 -7.7433 -7.7358 -7.7358 -7.7329 -7.7329 -7.7286 -7.7286 -7.7226 -7.7226 -7.7157 -7.7157 -7.7130 -7.7130 -7.7071 -7.7071 -7.7046 -7.7046 -7.7041 -7.7041 -7.6997 -7.6997 3.0509 3.0509 3.8155 3.8155 5.1873 5.1873 5.3263 5.3263 7.9968 7.9968 8.7464 8.7464 8.8836 8.8836 9.3750 9.3750 9.5169 9.5169 9.6937 9.6937 9.8388 9.8388 9.9968 9.9968 10.1150 10.1150 10.2902 10.2902 10.4662 10.4662 10.5584 10.5584 10.7272 10.7272 10.8089 10.8089 10.9076 10.9076 10.9490 10.9490 10.9732 10.9732 11.1069 11.1069 11.1852 11.1852 11.2167 11.2167 11.2894 11.2894 11.3357 11.3357 11.3731 11.3731 11.6174 11.6174 11.6967 11.6967 11.7887 11.7887 12.0050 12.0050 12.1938 12.1938 12.4401 12.4401 12.8761 12.8761 13.0070 13.0070 13.0347 13.0347 13.2166 13.2166 13.7542 13.7542 14.4064 14.4064 14.5309 14.5309 14.5561 14.5561 14.6111 14.6111 14.6897 14.6897 14.9712 14.9712 15.0169 15.0169 15.0439 15.0439 15.3752 15.3752 15.8090 15.8090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2180-0.0000 ( 9022 PWs) bands (ev): -36.9332 -36.9332 -36.9313 -36.9313 -36.9258 -36.9258 -36.9240 -36.9240 -15.9294 -15.9294 -15.9219 -15.9219 -15.9062 -15.9062 -15.8960 -15.8960 -15.4475 -15.4475 -15.4423 -15.4423 -15.4091 -15.4091 -15.4027 -15.4027 -15.3973 -15.3973 -15.3876 -15.3876 -15.3812 -15.3812 -15.3736 -15.3736 -8.7685 -8.7685 -8.7625 -8.7625 -8.7596 -8.7596 -8.7555 -8.7555 -8.7418 -8.7418 -8.7373 -8.7373 -8.7368 -8.7368 -8.7343 -8.7343 -7.7456 -7.7456 -7.7414 -7.7414 -7.7381 -7.7381 -7.7354 -7.7354 -7.7268 -7.7268 -7.7200 -7.7200 -7.7157 -7.7157 -7.7138 -7.7138 -7.7085 -7.7085 -7.7069 -7.7069 -7.7027 -7.7027 -7.6996 -7.6996 3.1257 3.1257 4.0397 4.0397 4.9931 4.9931 5.1086 5.1086 7.6617 7.6617 8.1572 8.1572 9.1689 9.1689 9.6661 9.6661 9.6929 9.6929 9.8929 9.8929 9.9121 9.9121 10.1097 10.1097 10.1935 10.1935 10.2676 10.2676 10.3129 10.3129 10.3748 10.3748 10.6642 10.6642 10.7526 10.7526 10.8151 10.8151 10.8763 10.8763 10.9823 10.9823 11.0163 11.0163 11.1470 11.1470 11.1674 11.1674 11.2175 11.2175 11.2766 11.2766 11.5816 11.5816 11.6131 11.6131 11.7565 11.7565 12.1475 12.1475 12.6028 12.6028 12.6501 12.6501 12.6794 12.6794 13.1361 13.1361 13.3064 13.3064 13.4988 13.4988 13.6683 13.6683 13.9445 13.9445 13.9688 13.9688 14.0591 14.0591 14.2044 14.2044 14.4680 14.4680 14.6891 14.6891 14.8801 14.8801 14.8831 14.8831 15.0210 15.0210 15.0721 15.0721 15.2478 15.2478 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 0.9999 0.9999 0.9980 0.9980 0.9833 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2180 0.1917 ( 8979 PWs) bands (ev): -36.9328 -36.9328 -36.9318 -36.9318 -36.9253 -36.9253 -36.9244 -36.9244 -15.9278 -15.9278 -15.9242 -15.9242 -15.9031 -15.9031 -15.8982 -15.8982 -15.4462 -15.4462 -15.4436 -15.4436 -15.4067 -15.4067 -15.4033 -15.4033 -15.3962 -15.3962 -15.3915 -15.3915 -15.3786 -15.3786 -15.3752 -15.3752 -8.7672 -8.7672 -8.7645 -8.7645 -8.7583 -8.7583 -8.7565 -8.7565 -8.7404 -8.7404 -8.7382 -8.7382 -8.7360 -8.7360 -8.7349 -8.7349 -7.7447 -7.7447 -7.7428 -7.7428 -7.7371 -7.7371 -7.7357 -7.7357 -7.7253 -7.7253 -7.7219 -7.7219 -7.7149 -7.7149 -7.7138 -7.7138 -7.7071 -7.7071 -7.7057 -7.7057 -7.7036 -7.7036 -7.7015 -7.7015 3.3782 3.3782 3.9413 3.9413 4.6280 4.6280 4.9632 4.9632 8.1790 8.1790 8.7076 8.7076 8.9352 8.9352 9.5082 9.5082 9.7644 9.7644 9.8278 9.8278 9.9786 9.9786 10.0220 10.0220 10.0803 10.0803 10.2049 10.2049 10.2861 10.2861 10.3813 10.3813 10.7745 10.7745 10.8199 10.8199 10.8697 10.8697 10.9436 10.9436 11.0690 11.0690 11.0995 11.0995 11.1639 11.1639 11.1998 11.1998 11.2301 11.2301 11.2784 11.2784 11.6682 11.6682 11.8114 11.8114 11.8400 11.8400 11.9091 11.9091 11.9732 11.9732 12.3498 12.3498 12.5935 12.5935 12.9814 12.9814 13.0241 13.0241 13.1251 13.1251 13.4443 13.4443 13.9281 13.9281 14.1283 14.1283 14.1449 14.1449 14.3091 14.3091 14.3178 14.3178 14.8653 14.8653 14.8841 14.8841 14.9402 14.9402 15.1272 15.1272 15.5078 15.5078 15.5979 15.5979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 8999 PWs) bands (ev): -36.9365 -36.9365 -36.9349 -36.9349 -36.9218 -36.9218 -36.9204 -36.9204 -15.9434 -15.9434 -15.9384 -15.9384 -15.8972 -15.8972 -15.8881 -15.8881 -15.4681 -15.4681 -15.4639 -15.4639 -15.4103 -15.4103 -15.3969 -15.3969 -15.3967 -15.3967 -15.3832 -15.3832 -15.3614 -15.3614 -15.3582 -15.3582 -8.7684 -8.7684 -8.7614 -8.7614 -8.7597 -8.7597 -8.7548 -8.7548 -8.7425 -8.7425 -8.7381 -8.7381 -8.7359 -8.7359 -8.7350 -8.7350 -7.7448 -7.7448 -7.7413 -7.7413 -7.7372 -7.7372 -7.7334 -7.7334 -7.7300 -7.7300 -7.7185 -7.7185 -7.7156 -7.7156 -7.7135 -7.7135 -7.7085 -7.7085 -7.7065 -7.7065 -7.7037 -7.7037 -7.6996 -7.6996 3.0929 3.0929 4.7547 4.7547 5.1870 5.1870 5.1928 5.1928 8.1542 8.1542 8.3630 8.3630 9.0488 9.0488 9.1930 9.1930 9.2272 9.2272 9.6412 9.6412 9.7357 9.7357 9.9093 9.9093 10.1460 10.1460 10.1630 10.1630 10.4245 10.4245 10.5338 10.5338 10.7199 10.7199 10.7523 10.7523 10.8516 10.8516 10.9140 10.9140 10.9464 10.9464 11.0022 11.0022 11.1252 11.1252 11.1750 11.1750 11.2209 11.2209 11.2755 11.2755 11.3071 11.3071 11.3582 11.3582 11.5867 11.5867 11.6243 11.6243 11.8900 11.8900 12.0306 12.0306 12.0844 12.0844 12.9538 12.9538 13.1545 13.1545 13.2819 13.2819 13.5301 13.5301 13.6404 13.6404 14.2720 14.2720 14.2928 14.2928 14.4778 14.4778 14.5622 14.5622 14.6018 14.6018 14.8676 14.8676 14.9858 14.9858 15.1210 15.1210 15.2702 15.2702 15.4472 15.4472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1917 ( 8976 PWs) bands (ev): -36.9361 -36.9361 -36.9353 -36.9353 -36.9214 -36.9214 -36.9207 -36.9207 -15.9423 -15.9423 -15.9398 -15.9398 -15.8948 -15.8948 -15.8903 -15.8903 -15.4671 -15.4671 -15.4649 -15.4649 -15.4082 -15.4082 -15.4027 -15.4027 -15.3909 -15.3909 -15.3853 -15.3853 -15.3606 -15.3606 -15.3590 -15.3590 -8.7669 -8.7669 -8.7638 -8.7638 -8.7580 -8.7580 -8.7555 -8.7555 -8.7411 -8.7411 -8.7380 -8.7380 -8.7367 -8.7367 -8.7356 -8.7356 -7.7442 -7.7442 -7.7424 -7.7424 -7.7359 -7.7359 -7.7333 -7.7333 -7.7275 -7.7275 -7.7208 -7.7208 -7.7168 -7.7168 -7.7137 -7.7137 -7.7072 -7.7072 -7.7064 -7.7064 -7.7032 -7.7032 -7.7005 -7.7005 3.3625 3.3625 4.0820 4.0820 5.2750 5.2750 5.3782 5.3782 8.2857 8.2857 8.8394 8.8394 8.8576 8.8576 9.0302 9.0302 9.2895 9.2895 9.5594 9.5594 9.6628 9.6628 9.7590 9.7590 10.2592 10.2592 10.3569 10.3569 10.4554 10.4554 10.5433 10.5433 10.7083 10.7083 10.7685 10.7685 10.9127 10.9127 10.9326 10.9326 10.9674 10.9674 11.0332 11.0332 11.1184 11.1184 11.1518 11.1518 11.2226 11.2226 11.3194 11.3194 11.4007 11.4007 11.4470 11.4470 11.5198 11.5198 11.5959 11.5959 11.9093 11.9093 12.0848 12.0848 12.2458 12.2458 12.3708 12.3708 12.9608 12.9608 13.1315 13.1315 13.1981 13.1981 13.4347 13.4347 14.4481 14.4481 14.4850 14.4850 14.5699 14.5699 14.5971 14.5971 14.7667 14.7667 14.8107 14.8107 14.9541 14.9541 14.9901 14.9901 15.2692 15.2692 15.4597 15.4597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2180-0.0000 ( 8976 PWs) bands (ev): -36.9328 -36.9328 -36.9313 -36.9313 -36.9255 -36.9255 -36.9240 -36.9240 -15.9294 -15.9294 -15.9232 -15.9232 -15.9063 -15.9063 -15.8981 -15.8981 -15.4475 -15.4475 -15.4434 -15.4434 -15.4085 -15.4085 -15.4033 -15.4033 -15.3998 -15.3998 -15.3908 -15.3908 -15.3815 -15.3815 -15.3757 -15.3757 -8.7665 -8.7665 -8.7625 -8.7625 -8.7594 -8.7594 -8.7558 -8.7558 -8.7409 -8.7409 -8.7382 -8.7382 -8.7370 -8.7370 -8.7349 -8.7349 -7.7440 -7.7440 -7.7416 -7.7416 -7.7368 -7.7368 -7.7338 -7.7338 -7.7260 -7.7260 -7.7198 -7.7198 -7.7176 -7.7176 -7.7135 -7.7135 -7.7082 -7.7082 -7.7068 -7.7068 -7.7031 -7.7031 -7.7006 -7.7006 3.4310 3.4310 4.2794 4.2794 5.1289 5.1289 5.2121 5.2121 7.9673 7.9673 8.2441 8.2441 8.9133 8.9133 9.2721 9.2721 9.5394 9.5394 9.6809 9.6809 9.8897 9.8897 9.9409 9.9409 10.1522 10.1522 10.2039 10.2039 10.2447 10.2447 10.2894 10.2894 10.7336 10.7336 10.7944 10.7944 10.8492 10.8492 10.8789 10.8789 10.9544 10.9544 11.0106 11.0106 11.1079 11.1079 11.1482 11.1482 11.1879 11.1879 11.2618 11.2618 11.3999 11.3999 11.4881 11.4881 11.7913 11.7913 11.9832 11.9832 12.0484 12.0484 12.3574 12.3574 12.6340 12.6340 12.7460 12.7460 13.0562 13.0562 13.3019 13.3019 13.5638 13.5638 13.7660 13.7660 13.8589 13.8589 13.9534 13.9534 14.2485 14.2485 14.4700 14.4700 14.6283 14.6283 14.9335 14.9335 14.9533 14.9533 15.2011 15.2011 15.3979 15.3979 15.4975 15.4975 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 0.9994 0.9994 0.3051 0.3051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2180 0.1917 ( 8990 PWs) bands (ev): -36.9325 -36.9325 -36.9317 -36.9317 -36.9251 -36.9251 -36.9244 -36.9244 -15.9281 -15.9281 -15.9251 -15.9251 -15.9040 -15.9040 -15.9000 -15.9000 -15.4466 -15.4466 -15.4445 -15.4445 -15.4078 -15.4078 -15.4031 -15.4031 -15.3991 -15.3991 -15.3930 -15.3930 -15.3798 -15.3798 -15.3769 -15.3769 -8.7656 -8.7656 -8.7638 -8.7638 -8.7585 -8.7585 -8.7567 -8.7567 -8.7401 -8.7401 -8.7385 -8.7385 -8.7366 -8.7366 -8.7354 -8.7354 -7.7436 -7.7436 -7.7423 -7.7423 -7.7362 -7.7362 -7.7345 -7.7345 -7.7252 -7.7252 -7.7215 -7.7215 -7.7168 -7.7168 -7.7138 -7.7138 -7.7075 -7.7075 -7.7065 -7.7065 -7.7028 -7.7028 -7.7013 -7.7013 3.6699 3.6699 4.1902 4.1902 4.8225 4.8225 5.1010 5.1010 8.2396 8.2396 8.5153 8.5153 8.7681 8.7681 9.1710 9.1710 9.6629 9.6629 9.7897 9.7897 9.9058 9.9058 9.9584 9.9584 10.1452 10.1452 10.2081 10.2081 10.2690 10.2690 10.3250 10.3250 10.7570 10.7570 10.8116 10.8116 10.8698 10.8698 10.9241 10.9241 11.0272 11.0272 11.0603 11.0603 11.1038 11.1038 11.1414 11.1414 11.2340 11.2340 11.2937 11.2937 11.3918 11.3918 11.5135 11.5135 11.7893 11.7893 11.9179 11.9179 11.9590 11.9590 12.1523 12.1523 12.2409 12.2409 12.4544 12.4544 13.2192 13.2192 13.2880 13.2880 13.4536 13.4536 13.6557 13.6557 13.9362 13.9362 14.0560 14.0560 14.2986 14.2986 14.3894 14.3894 14.7968 14.7968 14.8423 14.8423 14.8859 14.8859 15.2112 15.2112 15.5405 15.5405 15.6585 15.6585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 8990 PWs) bands (ev): -36.9357 -36.9357 -36.9351 -36.9351 -36.9211 -36.9211 -36.9206 -36.9206 -15.9428 -15.9428 -15.9408 -15.9408 -15.8965 -15.8965 -15.8932 -15.8932 -15.4677 -15.4677 -15.4662 -15.4662 -15.4089 -15.4089 -15.4041 -15.4041 -15.3953 -15.3953 -15.3900 -15.3900 -15.3616 -15.3616 -15.3604 -15.3604 -8.7624 -8.7624 -8.7615 -8.7615 -8.7591 -8.7591 -8.7583 -8.7583 -8.7399 -8.7399 -8.7386 -8.7386 -8.7376 -8.7376 -8.7371 -8.7371 -7.7412 -7.7412 -7.7388 -7.7388 -7.7372 -7.7372 -7.7360 -7.7360 -7.7250 -7.7250 -7.7205 -7.7205 -7.7173 -7.7173 -7.7161 -7.7161 -7.7054 -7.7054 -7.7048 -7.7048 -7.7037 -7.7037 -7.7024 -7.7024 3.9778 3.9778 4.9763 4.9763 5.1688 5.1688 5.3520 5.3520 8.2663 8.2663 8.3245 8.3245 8.5341 8.5341 8.8657 8.8657 9.1095 9.1095 9.4477 9.4477 9.9382 9.9382 10.0169 10.0169 10.0686 10.0686 10.2309 10.2309 10.2614 10.2614 10.4660 10.4660 10.7242 10.7242 10.8430 10.8430 10.8689 10.8689 10.9126 10.9126 10.9867 10.9867 11.0277 11.0277 11.0380 11.0380 11.0482 11.0482 11.1116 11.1116 11.2526 11.2526 11.2812 11.2812 11.3451 11.3451 11.3918 11.3918 11.4475 11.4475 11.6941 11.6941 11.8450 11.8450 11.9738 11.9738 12.1883 12.1883 12.3665 12.3665 12.7442 12.7442 13.5435 13.5435 13.8902 13.8902 14.0488 14.0488 14.0785 14.0785 14.4420 14.4420 14.5628 14.5628 14.7114 14.7114 14.7150 14.7150 14.7449 14.7449 14.8831 14.8831 15.1178 15.1178 15.2397 15.2397 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 0.3336 0.3336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1917 ( 8990 PWs) bands (ev): -36.9356 -36.9356 -36.9353 -36.9353 -36.9210 -36.9210 -36.9208 -36.9208 -15.9423 -15.9423 -15.9413 -15.9413 -15.8957 -15.8957 -15.8940 -15.8940 -15.4673 -15.4673 -15.4665 -15.4665 -15.4088 -15.4088 -15.4064 -15.4064 -15.3929 -15.3929 -15.3904 -15.3904 -15.3613 -15.3613 -15.3606 -15.3606 -8.7623 -8.7623 -8.7615 -8.7615 -8.7589 -8.7589 -8.7584 -8.7584 -8.7400 -8.7400 -8.7394 -8.7394 -8.7372 -8.7372 -8.7367 -8.7367 -7.7410 -7.7410 -7.7392 -7.7392 -7.7362 -7.7362 -7.7355 -7.7355 -7.7249 -7.7249 -7.7228 -7.7228 -7.7175 -7.7175 -7.7166 -7.7166 -7.7056 -7.7056 -7.7051 -7.7051 -7.7024 -7.7024 -7.7011 -7.7011 4.1951 4.1951 4.7003 4.7003 5.2166 5.2166 5.3224 5.3224 7.7341 7.7341 7.9334 7.9334 8.9988 8.9988 9.1350 9.1350 9.2310 9.2310 9.6259 9.6259 9.9481 9.9481 9.9939 9.9939 10.1534 10.1534 10.4082 10.4082 10.5025 10.5025 10.6317 10.6317 10.7443 10.7443 10.7886 10.7886 10.8483 10.8483 10.8844 10.8844 10.9235 10.9235 10.9821 10.9821 11.0337 11.0337 11.0602 11.0602 11.1983 11.1983 11.2489 11.2489 11.3087 11.3087 11.3911 11.3911 11.4582 11.4582 11.5041 11.5041 11.6157 11.6157 11.7711 11.7711 11.9659 11.9659 11.9922 11.9922 12.3889 12.3889 12.6011 12.6011 13.1207 13.1207 13.3449 13.3449 14.3659 14.3659 14.3927 14.3927 14.4356 14.4356 14.4945 14.4945 14.5729 14.5729 14.6401 14.6401 14.9179 14.9179 14.9440 14.9440 15.1382 15.1382 15.1739 15.1739 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2180-0.0000 ( 8959 PWs) bands (ev): -36.9321 -36.9321 -36.9315 -36.9315 -36.9248 -36.9248 -36.9243 -36.9243 -15.9287 -15.9287 -15.9263 -15.9263 -15.9056 -15.9056 -15.9025 -15.9025 -15.4473 -15.4473 -15.4459 -15.4459 -15.4080 -15.4080 -15.4053 -15.4053 -15.4012 -15.4012 -15.3967 -15.3967 -15.3816 -15.3816 -15.3796 -15.3796 -8.7619 -8.7619 -8.7615 -8.7615 -8.7597 -8.7597 -8.7575 -8.7575 -8.7397 -8.7397 -8.7387 -8.7387 -8.7383 -8.7383 -8.7366 -8.7366 -7.7410 -7.7410 -7.7387 -7.7387 -7.7371 -7.7371 -7.7346 -7.7346 -7.7231 -7.7231 -7.7200 -7.7200 -7.7193 -7.7193 -7.7171 -7.7171 -7.7061 -7.7061 -7.7048 -7.7048 -7.7031 -7.7031 -7.7026 -7.7026 4.2491 4.2491 4.8658 4.8658 5.0982 5.0982 5.2718 5.2718 8.0882 8.0882 8.1991 8.1991 8.3411 8.3411 8.6714 8.6714 9.0789 9.0789 9.7549 9.7549 9.9276 9.9276 10.0815 10.0815 10.1447 10.1447 10.1609 10.1609 10.2301 10.2301 10.2502 10.2502 10.7973 10.7973 10.8411 10.8411 10.9012 10.9012 10.9199 10.9199 10.9446 10.9446 10.9681 10.9681 11.0014 11.0014 11.0482 11.0482 11.1268 11.1268 11.2021 11.2021 11.2337 11.2337 11.2847 11.2847 11.5509 11.5509 11.5818 11.5818 11.6751 11.6751 11.9215 11.9215 12.3926 12.3926 12.6738 12.6738 12.7160 12.7160 13.0605 13.0605 13.5004 13.5004 13.6407 13.6407 13.6799 13.6799 13.8680 13.8680 14.4051 14.4051 14.5321 14.5321 14.7560 14.7560 14.8800 14.8800 15.0410 15.0410 15.1158 15.1158 15.1957 15.1957 15.2772 15.2772 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 0.9888 0.9888 0.7993 0.7993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2180 0.1917 ( 8975 PWs) bands (ev): -36.9320 -36.9320 -36.9317 -36.9317 -36.9247 -36.9247 -36.9244 -36.9244 -15.9282 -15.9282 -15.9270 -15.9270 -15.9049 -15.9049 -15.9033 -15.9033 -15.4471 -15.4471 -15.4462 -15.4462 -15.4088 -15.4088 -15.4064 -15.4064 -15.3996 -15.3996 -15.3967 -15.3967 -15.3810 -15.3810 -15.3799 -15.3799 -8.7620 -8.7620 -8.7615 -8.7615 -8.7592 -8.7592 -8.7582 -8.7582 -8.7397 -8.7397 -8.7390 -8.7390 -8.7377 -8.7377 -8.7367 -8.7367 -7.7408 -7.7408 -7.7395 -7.7395 -7.7361 -7.7361 -7.7347 -7.7347 -7.7241 -7.7241 -7.7225 -7.7225 -7.7186 -7.7186 -7.7170 -7.7170 -7.7053 -7.7053 -7.7047 -7.7047 -7.7024 -7.7024 -7.7016 -7.7016 4.4297 4.4297 4.7833 4.7833 5.1008 5.1008 5.2019 5.2019 7.6917 7.6917 7.8670 7.8670 8.2968 8.2968 8.4652 8.4652 9.6811 9.6811 9.9169 9.9169 10.1208 10.1208 10.1596 10.1596 10.2362 10.2362 10.2814 10.2814 10.3994 10.3994 10.4574 10.4574 10.7720 10.7720 10.8156 10.8156 10.8648 10.8648 10.8936 10.8936 10.9356 10.9356 10.9803 10.9803 11.0175 11.0175 11.0502 11.0502 11.1477 11.1477 11.1911 11.1911 11.2380 11.2380 11.3007 11.3007 11.5594 11.5594 11.6514 11.6514 11.7147 11.7147 11.8552 11.8552 12.3472 12.3472 12.4830 12.4830 12.9082 12.9082 13.0758 13.0758 13.2616 13.2616 13.3943 13.3943 13.7657 13.7657 13.8851 13.8851 14.5506 14.5506 14.5880 14.5880 14.6919 14.6919 14.8396 14.8396 14.9187 14.9187 14.9623 14.9623 15.1652 15.1652 15.2949 15.2949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.7348 ev ! total energy = -1445.98543497 Ry Harris-Foulkes estimate = -1445.98543498 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -377.17008580 Ry hartree contribution = 308.03134598 Ry xc contribution = -430.12658826 Ry ewald contribution = -946.71983092 Ry smearing contrib. (-TS) = -0.00027597 Ry convergence has been achieved in 15 iterations Writing output data file ScNiSn.save init_run : 3.94s CPU 4.07s WALL ( 1 calls) electrons : 184.75s CPU 186.46s WALL ( 1 calls) Called by init_run: wfcinit : 3.43s CPU 3.49s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 162.92s CPU 164.35s WALL ( 15 calls) sum_band : 18.52s CPU 18.73s WALL ( 15 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.15s CPU 0.15s WALL ( 16 calls) newd : 3.12s CPU 3.14s WALL ( 16 calls) mix_rho : 0.10s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.15s WALL ( 372 calls) cegterg : 159.94s CPU 161.27s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.73s CPU 2.74s WALL ( 180 calls) addusdens : 1.79s CPU 1.78s WALL ( 15 calls) Called by *egterg: h_psi : 73.57s CPU 74.79s WALL ( 959 calls) s_psi : 10.36s CPU 10.38s WALL ( 959 calls) g_psi : 0.06s CPU 0.08s WALL ( 767 calls) cdiaghg : 64.06s CPU 64.23s WALL ( 947 calls) cegterg:over : 6.30s CPU 6.35s WALL ( 767 calls) cegterg:upda : 3.95s CPU 3.93s WALL ( 767 calls) cegterg:last : 1.47s CPU 1.46s WALL ( 182 calls) cdiaghg:chol : 2.48s CPU 2.53s WALL ( 947 calls) cdiaghg:inve : 2.20s CPU 2.15s WALL ( 947 calls) cdiaghg:para : 4.52s CPU 4.53s WALL ( 1894 calls) Called by h_psi: h_psi:vloc : 57.80s CPU 59.02s WALL ( 959 calls) h_psi:vnl : 15.67s CPU 15.66s WALL ( 959 calls) add_vuspsi : 8.22s CPU 8.28s WALL ( 959 calls) General routines calbec : 10.12s CPU 10.07s WALL ( 1139 calls) fft : 0.44s CPU 0.45s WALL ( 480 calls) ffts : 0.05s CPU 0.04s WALL ( 124 calls) fftw : 65.64s CPU 67.05s WALL ( 393288 calls) interpolate : 0.16s CPU 0.16s WALL ( 124 calls) Parallel routines fft_scatter : 50.97s CPU 51.98s WALL ( 393892 calls) PWSCF : 3m17.41s CPU 3m21.12s WALL This run was terminated on: 8: 7:55 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=