Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 9 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 104 44 12 6778 1868 274 Max 105 45 13 6783 1891 279 Sum 3769 1605 449 244085 67607 9929 bravais-lattice index = 14 lattice parameter (alat) = 8.0980 a.u. unit-cell volume = 1605.0142 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 433.0000 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)= 8.098043 celldm(2)= 1.670385 celldm(3)= 1.809348 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 1.670385 0.000000 ) a(3) = ( 0.000000 0.000000 1.809348 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.598664 -0.000000 ) b(3) = ( 0.000000 0.000000 0.552685 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Ca 10.00 40.07800 Ca( 1.00) Al 3.00 26.98150 Al( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( 0.8351924 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9046741 ) 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 ) ( 0.8351924 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9046741 ) 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 ) ( 0.8351924 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9046741 ) 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 ) ( 0.8351924 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9046741 ) 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 0.1842284), wk = 0.0444444 k( 3) = ( 0.0000000 0.1995548 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1995548 0.1842284), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1842284), wk = 0.0888889 k( 7) = ( 0.2000000 0.1995548 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1995548 0.1842284), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1842284), wk = 0.0888889 k( 11) = ( 0.4000000 0.1995548 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1995548 0.1842284), 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: 244085 G-vectors FFT dimensions: ( 54, 90, 100) Smooth grid: 67607 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 482, 110) NL pseudopotentials 1.50 Mb ( 241, 408) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.05 Mb ( 6783) G-vector shells 0.03 Mb ( 3374) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.24 Mb ( 482, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 1.37 Mb ( 408, 2, 110) Arrays for rho mixing 1.78 Mb ( 14580, 8) Initial potential from superposition of free atoms starting charge 91.97083, renormalised to 92.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 55.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 6.2 total cpu time spent up to now is 25.3 secs total energy = -581.52693281 Ry Harris-Foulkes estimate = -582.15419834 Ry estimated scf accuracy < 0.85523936 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-04, avg # of iterations = 4.5 total cpu time spent up to now is 33.9 secs total energy = -581.60768709 Ry Harris-Foulkes estimate = -582.61314640 Ry estimated scf accuracy < 2.44443705 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-04, avg # of iterations = 3.0 total cpu time spent up to now is 40.2 secs total energy = -581.94271666 Ry Harris-Foulkes estimate = -581.95774641 Ry estimated scf accuracy < 0.03136443 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 5.0 total cpu time spent up to now is 49.5 secs total energy = -581.99116814 Ry Harris-Foulkes estimate = -582.00286644 Ry estimated scf accuracy < 0.04184463 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 2.1 total cpu time spent up to now is 54.5 secs total energy = -581.99082504 Ry Harris-Foulkes estimate = -581.99330688 Ry estimated scf accuracy < 0.01086419 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.18E-05, avg # of iterations = 8.2 total cpu time spent up to now is 62.1 secs total energy = -581.99169787 Ry Harris-Foulkes estimate = -581.99219470 Ry estimated scf accuracy < 0.00184020 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 7.8 total cpu time spent up to now is 74.0 secs total energy = -581.99284653 Ry Harris-Foulkes estimate = -581.99285544 Ry estimated scf accuracy < 0.00007055 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-08, avg # of iterations = 3.8 total cpu time spent up to now is 80.1 secs total energy = -581.99283844 Ry Harris-Foulkes estimate = -581.99285715 Ry estimated scf accuracy < 0.00005520 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-08, avg # of iterations = 1.2 total cpu time spent up to now is 85.0 secs total energy = -581.99283651 Ry Harris-Foulkes estimate = -581.99284252 Ry estimated scf accuracy < 0.00001047 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 4.2 total cpu time spent up to now is 94.1 secs total energy = -581.99284190 Ry Harris-Foulkes estimate = -581.99284655 Ry estimated scf accuracy < 0.00001131 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 2.2 total cpu time spent up to now is 99.7 secs total energy = -581.99284354 Ry Harris-Foulkes estimate = -581.99284357 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-11, avg # of iterations = 5.1 total cpu time spent up to now is 109.6 secs total energy = -581.99284391 Ry Harris-Foulkes estimate = -581.99284396 Ry estimated scf accuracy < 0.00000022 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-11, avg # of iterations = 1.0 total cpu time spent up to now is 114.4 secs total energy = -581.99284388 Ry Harris-Foulkes estimate = -581.99284392 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-11, avg # of iterations = 4.0 total cpu time spent up to now is 121.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8435 PWs) bands (ev): -30.2715 -30.2715 -30.2620 -30.2620 -30.2497 -30.2497 -30.2411 -30.2411 -11.6307 -11.6307 -11.6160 -11.6160 -11.5722 -11.5722 -11.5302 -11.5302 -11.2824 -11.2824 -11.2774 -11.2774 -11.2234 -11.2234 -11.2156 -11.2156 -11.1681 -11.1681 -11.1563 -11.1563 -11.1383 -11.1383 -11.1329 -11.1329 1.7365 1.7365 3.1757 3.1757 4.1213 4.1213 4.7294 4.7294 5.1671 5.1671 5.6269 5.6269 5.7457 5.7457 5.7594 5.7594 6.0200 6.0200 6.1427 6.1427 6.2715 6.2715 6.5498 6.5498 6.5783 6.5783 6.7206 6.7206 6.7210 6.7210 6.8345 6.8345 6.9701 6.9701 7.1424 7.1424 7.2599 7.2599 7.2888 7.2888 7.3844 7.3844 7.4873 7.4873 7.6330 7.6330 7.6513 7.6513 7.9796 7.9796 8.0826 8.0826 8.5022 8.5022 9.6884 9.6884 10.0415 10.0415 10.6049 10.6049 11.1037 11.1037 11.2428 11.2428 12.1701 12.1701 12.5029 12.5029 12.5781 12.5781 12.7096 12.7096 12.7979 12.7979 13.1155 13.1155 13.2442 13.2442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1842 ( 8460 PWs) bands (ev): -30.2697 -30.2697 -30.2652 -30.2652 -30.2467 -30.2467 -30.2427 -30.2427 -11.6275 -11.6275 -11.6204 -11.6204 -11.5608 -11.5608 -11.5401 -11.5401 -11.2798 -11.2798 -11.2769 -11.2769 -11.2225 -11.2225 -11.2178 -11.2178 -11.1669 -11.1669 -11.1607 -11.1607 -11.1367 -11.1367 -11.1343 -11.1343 2.0060 2.0060 2.6831 2.6831 4.2928 4.2928 4.6420 4.6420 5.4459 5.4459 5.6889 5.6889 5.7037 5.7037 5.7997 5.7997 5.8899 5.8899 6.0443 6.0443 6.2101 6.2101 6.2985 6.2985 6.5823 6.5823 6.6754 6.6754 6.7174 6.7174 6.9280 6.9280 6.9867 6.9867 7.0865 7.0865 7.1872 7.1872 7.1986 7.1986 7.2834 7.2834 7.4494 7.4494 7.6785 7.6785 7.6809 7.6809 7.9330 7.9330 8.7184 8.7184 9.1497 9.1497 9.5451 9.5451 10.4290 10.4290 10.8152 10.8152 11.1742 11.1742 11.4365 11.4365 11.5702 11.5702 11.7510 11.7510 12.3526 12.3526 12.5648 12.5648 12.6462 12.6462 12.7651 12.7651 13.3235 13.3245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1996-0.0000 ( 8449 PWs) bands (ev): -30.2691 -30.2691 -30.2644 -30.2644 -30.2476 -30.2476 -30.2433 -30.2433 -11.6266 -11.6266 -11.6196 -11.6196 -11.5602 -11.5602 -11.5397 -11.5397 -11.2790 -11.2790 -11.2770 -11.2770 -11.2061 -11.2061 -11.2042 -11.2042 -11.1704 -11.1704 -11.1650 -11.1650 -11.1511 -11.1511 -11.1463 -11.1463 2.0413 2.0413 2.7549 2.7549 4.2865 4.2865 4.6631 4.6631 5.1971 5.1971 5.6056 5.6056 5.6990 5.6990 5.8150 5.8150 5.8639 5.8639 5.9559 5.9559 6.3493 6.3493 6.4683 6.4683 6.5188 6.5188 6.6129 6.6129 6.7259 6.7259 6.7809 6.7809 6.9640 6.9640 7.1136 7.1136 7.2716 7.2716 7.3160 7.3160 7.3565 7.3565 7.4883 7.4883 7.6592 7.6592 7.7509 7.7509 7.8048 7.8048 7.9222 7.9222 9.2435 9.2435 10.3123 10.3123 10.5523 10.5523 10.6894 10.6894 11.1435 11.1435 11.6536 11.6536 12.0594 12.0594 12.2808 12.2808 12.4323 12.4323 12.5771 12.5771 12.6669 12.6669 12.8741 12.8741 12.9845 12.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5600 0.5600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1996 0.1842 ( 8455 PWs) bands (ev): -30.2681 -30.2681 -30.2657 -30.2657 -30.2463 -30.2463 -30.2442 -30.2442 -11.6239 -11.6239 -11.6202 -11.6202 -11.5559 -11.5559 -11.5455 -11.5455 -11.2773 -11.2773 -11.2762 -11.2762 -11.2059 -11.2059 -11.2042 -11.2042 -11.1722 -11.1722 -11.1694 -11.1694 -11.1485 -11.1485 -11.1465 -11.1465 2.2587 2.2587 2.6599 2.6599 4.0610 4.0610 4.3491 4.3491 5.4157 5.4157 5.5718 5.5718 5.6949 5.6949 5.7438 5.7438 5.9095 5.9095 6.0460 6.0460 6.1380 6.1380 6.2243 6.2243 6.5957 6.5957 6.6321 6.6321 6.8474 6.8474 6.9110 6.9110 7.0211 7.0211 7.1160 7.1160 7.2295 7.2295 7.2506 7.2506 7.3550 7.3550 7.4511 7.4511 7.6813 7.6813 7.7251 7.7251 8.3027 8.3027 8.7739 8.7739 9.0932 9.0932 10.0598 10.0598 10.6172 10.6172 10.7657 10.7657 10.8568 10.8568 11.0803 11.0803 11.7234 11.7234 12.0859 12.0859 12.2128 12.2128 12.5448 12.5448 12.6237 12.6237 12.8257 12.8257 13.3214 13.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 8465 PWs) bands (ev): -30.2688 -30.2688 -30.2596 -30.2596 -30.2512 -30.2512 -30.2427 -30.2427 -11.6277 -11.6277 -11.6128 -11.6128 -11.5804 -11.5804 -11.5449 -11.5449 -11.2850 -11.2850 -11.2741 -11.2741 -11.2279 -11.2279 -11.2147 -11.2147 -11.1764 -11.1764 -11.1729 -11.1729 -11.1364 -11.1364 -11.1323 -11.1323 2.0802 2.0802 3.4215 3.4215 4.2960 4.2960 4.6337 4.6337 5.5140 5.5140 5.5881 5.5881 5.7455 5.7455 5.8650 5.8650 6.0603 6.0603 6.1473 6.1473 6.2563 6.2563 6.2950 6.2950 6.6371 6.6371 6.6675 6.6675 6.8044 6.8044 6.8885 6.8885 7.0516 7.0516 7.2224 7.2224 7.2543 7.2543 7.2679 7.2679 7.2999 7.2999 7.4832 7.4832 7.6304 7.6304 7.6679 7.6679 8.0807 8.0807 8.1303 8.1303 8.8338 8.8338 9.5001 9.5001 9.7187 9.7187 9.9291 9.9291 10.5242 10.5242 10.7248 10.7248 10.9776 10.9776 12.1193 12.1193 12.3004 12.3004 12.4285 12.4285 12.7237 12.7237 12.8418 12.8418 13.2707 13.2708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1842 ( 8467 PWs) bands (ev): -30.2671 -30.2671 -30.2629 -30.2629 -30.2480 -30.2480 -30.2442 -30.2442 -11.6247 -11.6247 -11.6177 -11.6177 -11.5705 -11.5705 -11.5531 -11.5531 -11.2820 -11.2820 -11.2743 -11.2743 -11.2265 -11.2265 -11.2192 -11.2192 -11.1766 -11.1766 -11.1727 -11.1727 -11.1355 -11.1355 -11.1331 -11.1331 2.3309 2.3309 2.9588 2.9588 4.4349 4.4349 4.6806 4.6806 5.6149 5.6149 5.6666 5.6666 5.7545 5.7545 5.8565 5.8565 5.9262 5.9262 6.0689 6.0689 6.1461 6.1461 6.3051 6.3051 6.4554 6.4554 6.6467 6.6467 6.8580 6.8580 6.9631 6.9631 7.0297 7.0297 7.1597 7.1597 7.1928 7.1928 7.2190 7.2190 7.3372 7.3372 7.4102 7.4102 7.5654 7.5654 7.6980 7.6980 8.2570 8.2570 8.9061 8.9061 9.0444 9.0444 9.2307 9.2307 9.8239 9.8239 9.9850 9.9850 10.4545 10.4545 10.7885 10.7885 11.1071 11.1071 11.5692 11.5692 12.0406 12.0406 12.2745 12.2745 12.7159 12.7159 12.8756 12.8756 13.0724 13.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1996-0.0000 ( 8447 PWs) bands (ev): -30.2665 -30.2665 -30.2619 -30.2619 -30.2490 -30.2490 -30.2448 -30.2448 -11.6240 -11.6240 -11.6157 -11.6157 -11.5701 -11.5701 -11.5527 -11.5527 -11.2801 -11.2801 -11.2729 -11.2729 -11.2182 -11.2182 -11.2052 -11.2052 -11.1803 -11.1803 -11.1668 -11.1668 -11.1543 -11.1543 -11.1460 -11.1460 2.3601 2.3601 3.0152 3.0152 4.5042 4.5042 4.7328 4.7328 5.3091 5.3091 5.5006 5.5006 5.7554 5.7554 5.8522 5.8522 5.9456 5.9456 6.0305 6.0305 6.2170 6.2170 6.3452 6.3452 6.4432 6.4432 6.6099 6.6099 6.7715 6.7715 6.9809 6.9809 7.0183 7.0183 7.1739 7.1739 7.2021 7.2021 7.2655 7.2655 7.4202 7.4202 7.5554 7.5554 7.6083 7.6083 7.6527 7.6527 8.0082 8.0082 8.2455 8.2455 9.3297 9.3297 9.4971 9.4971 9.9968 9.9968 10.4848 10.4848 10.7146 10.7146 11.0168 11.0168 11.2027 11.2027 11.4939 11.4939 11.9098 11.9098 12.2125 12.2125 12.6562 12.6562 12.7795 12.7795 13.0117 13.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1996 0.1842 ( 8451 PWs) bands (ev): -30.2655 -30.2655 -30.2632 -30.2632 -30.2478 -30.2478 -30.2457 -30.2457 -11.6214 -11.6214 -11.6172 -11.6172 -11.5664 -11.5664 -11.5576 -11.5576 -11.2780 -11.2780 -11.2736 -11.2736 -11.2149 -11.2149 -11.2085 -11.2085 -11.1792 -11.1792 -11.1728 -11.1728 -11.1503 -11.1503 -11.1466 -11.1466 2.5578 2.5578 2.9215 2.9215 4.2789 4.2789 4.5240 4.5240 5.3945 5.3945 5.4772 5.4772 5.7781 5.7781 5.8453 5.8453 5.9636 5.9636 6.0495 6.0495 6.1321 6.1321 6.2116 6.2116 6.5936 6.5936 6.7072 6.7072 6.8420 6.8420 6.9700 6.9700 7.0106 7.0106 7.1190 7.1190 7.2429 7.2429 7.3218 7.3218 7.4050 7.4050 7.5198 7.5198 7.6536 7.6536 7.7345 7.7345 8.3176 8.3176 8.5673 8.5673 8.9336 8.9336 9.5850 9.5850 10.1510 10.1510 10.3287 10.3287 10.5046 10.5046 10.8890 10.8890 11.1333 11.1333 11.6158 11.6158 11.7814 11.7814 12.2524 12.2524 12.6195 12.6195 12.7987 12.7987 12.9538 12.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2768 0.2768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8474 PWs) bands (ev): -30.2623 -30.2623 -30.2555 -30.2555 -30.2536 -30.2536 -30.2472 -30.2472 -11.6182 -11.6182 -11.6024 -11.6024 -11.5989 -11.5989 -11.5761 -11.5761 -11.2811 -11.2811 -11.2648 -11.2648 -11.2420 -11.2420 -11.2186 -11.2186 -11.1956 -11.1956 -11.1861 -11.1861 -11.1354 -11.1354 -11.1330 -11.1330 2.9959 2.9959 4.0355 4.0355 4.0683 4.0683 4.5337 4.5337 5.3618 5.3618 5.5633 5.5633 5.9350 5.9350 6.0921 6.0921 6.1285 6.1285 6.1730 6.1730 6.2663 6.2663 6.4975 6.4975 6.5806 6.5806 6.7458 6.7458 6.9133 6.9133 6.9991 6.9991 7.1306 7.1306 7.1940 7.1940 7.2664 7.2664 7.3800 7.3800 7.4039 7.4039 7.4913 7.4913 7.5376 7.5376 7.6523 7.6523 8.1029 8.1029 8.4291 8.4291 8.7832 8.7832 8.9375 8.9375 9.0719 9.0719 9.5236 9.5236 9.9451 9.9451 10.1233 10.1233 10.3223 10.3223 11.0206 11.0206 11.1414 11.1414 11.5848 11.5848 12.6182 12.6182 12.8663 12.8663 12.9735 12.9735 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 0.3788 0.3788 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 0.1842 ( 8462 PWs) bands (ev): -30.2612 -30.2612 -30.2585 -30.2585 -30.2508 -30.2508 -30.2482 -30.2482 -11.6158 -11.6158 -11.6094 -11.6094 -11.5910 -11.5910 -11.5810 -11.5810 -11.2754 -11.2754 -11.2654 -11.2654 -11.2423 -11.2423 -11.2307 -11.2307 -11.1892 -11.1892 -11.1839 -11.1839 -11.1349 -11.1349 -11.1330 -11.1330 3.1736 3.1736 3.5991 3.5991 4.3862 4.3862 4.5124 4.5124 5.3720 5.3720 5.4588 5.4588 5.9488 5.9488 6.0010 6.0010 6.0839 6.0839 6.1359 6.1359 6.2925 6.2925 6.5144 6.5144 6.6503 6.6503 6.6809 6.6809 6.9193 6.9193 7.0530 7.0530 7.1090 7.1090 7.1636 7.1636 7.2041 7.2041 7.3549 7.3549 7.5029 7.5029 7.5588 7.5588 7.6749 7.6749 7.7245 7.7245 8.0138 8.0138 8.3316 8.3316 8.7347 8.7347 8.9398 8.9398 9.0534 9.0534 9.5822 9.5822 9.8251 9.8251 10.0093 10.0093 10.8088 10.8088 11.1872 11.1872 11.2763 11.2763 11.5207 11.5207 12.6240 12.6240 12.6904 12.6904 12.9593 12.9593 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 0.0000 0.0000 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 0.1996-0.0000 ( 8442 PWs) bands (ev): -30.2601 -30.2601 -30.2558 -30.2558 -30.2535 -30.2535 -30.2493 -30.2493 -11.6136 -11.6136 -11.6045 -11.6045 -11.5929 -11.5929 -11.5812 -11.5812 -11.2715 -11.2715 -11.2580 -11.2580 -11.2441 -11.2441 -11.2266 -11.2266 -11.1834 -11.1834 -11.1754 -11.1754 -11.1526 -11.1526 -11.1487 -11.1487 3.2101 3.2101 3.7090 3.7090 4.2117 4.2117 4.5023 4.5023 5.4254 5.4254 5.6704 5.6704 5.7283 5.7283 5.9391 5.9391 6.1130 6.1130 6.1768 6.1768 6.2607 6.2607 6.3609 6.3609 6.4811 6.4811 6.7065 6.7065 6.9237 6.9237 6.9915 6.9915 7.0954 7.0954 7.1911 7.1911 7.2872 7.2872 7.3638 7.3638 7.4934 7.4934 7.5429 7.5429 7.6075 7.6075 7.6969 7.6969 8.3030 8.3030 8.6079 8.6079 8.6859 8.6859 8.8722 8.8722 9.0999 9.0999 9.6419 9.6419 9.9206 9.9206 10.4174 10.4174 10.4434 10.4434 11.0284 11.0284 11.1657 11.1657 11.5895 11.5895 12.5165 12.5165 12.6663 12.6663 12.7253 12.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1996 0.1842 ( 8463 PWs) bands (ev): -30.2594 -30.2594 -30.2575 -30.2575 -30.2518 -30.2518 -30.2500 -30.2500 -11.6121 -11.6121 -11.6078 -11.6078 -11.5897 -11.5897 -11.5841 -11.5841 -11.2696 -11.2696 -11.2637 -11.2637 -11.2368 -11.2368 -11.2293 -11.2293 -11.1824 -11.1824 -11.1780 -11.1780 -11.1506 -11.1506 -11.1485 -11.1485 3.3394 3.3394 3.5954 3.5954 4.2536 4.2536 4.4062 4.4062 5.4525 5.4525 5.5510 5.5510 5.8107 5.8107 5.8963 5.8963 6.1070 6.1070 6.1872 6.1872 6.3310 6.3310 6.4450 6.4450 6.5513 6.5513 6.7155 6.7155 6.8653 6.8653 6.9284 6.9284 7.1229 7.1229 7.1842 7.1842 7.3247 7.3247 7.3837 7.3837 7.5584 7.5584 7.5892 7.5892 7.6537 7.6537 7.7091 7.7091 7.9576 7.9576 8.1981 8.1981 8.4282 8.4282 8.6803 8.6803 9.4993 9.4993 9.9389 9.9389 10.2171 10.2171 10.3232 10.3232 10.7557 10.7557 11.1335 11.1335 11.4273 11.4273 11.6732 11.6732 12.5387 12.5388 12.6419 12.6419 12.7499 12.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.3638 0.3638 0.0000 0.0000 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 10.3156 ev ! total energy = -581.99284390 Ry Harris-Foulkes estimate = -581.99284391 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.16992406 Ry hartree contribution = 102.80699482 Ry xc contribution = -154.07106844 Ry ewald contribution = -437.55828003 Ry smearing contrib. (-TS) = -0.00056620 Ry convergence has been achieved in 14 iterations Writing output data file CaAlPt.save init_run : 2.98s CPU 3.18s WALL ( 1 calls) electrons : 109.01s CPU 115.03s WALL ( 1 calls) Called by init_run: wfcinit : 2.11s CPU 2.13s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 90.68s CPU 91.50s WALL ( 15 calls) sum_band : 13.77s CPU 16.30s WALL ( 15 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.15s CPU 0.15s WALL ( 15 calls) newd : 4.48s CPU 7.24s WALL ( 15 calls) mix_rho : 0.12s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.33s WALL ( 372 calls) cegterg : 84.72s CPU 85.42s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.55s CPU 2.55s WALL ( 180 calls) addusdens : 3.54s CPU 5.99s WALL ( 15 calls) Called by *egterg: h_psi : 43.58s CPU 43.98s WALL ( 982 calls) s_psi : 8.19s CPU 8.18s WALL ( 982 calls) g_psi : 0.13s CPU 0.12s WALL ( 790 calls) cdiaghg : 23.30s CPU 23.54s WALL ( 958 calls) cegterg:over : 4.12s CPU 4.13s WALL ( 790 calls) cegterg:upda : 3.46s CPU 3.52s WALL ( 790 calls) cegterg:last : 1.55s CPU 1.55s WALL ( 208 calls) cdiaghg:chol : 1.33s CPU 1.46s WALL ( 958 calls) cdiaghg:inve : 1.19s CPU 1.13s WALL ( 958 calls) cdiaghg:para : 1.92s CPU 1.98s WALL ( 1916 calls) Called by h_psi: h_psi:vloc : 29.51s CPU 29.93s WALL ( 982 calls) h_psi:vnl : 13.87s CPU 13.85s WALL ( 982 calls) add_vuspsi : 7.52s CPU 7.60s WALL ( 982 calls) General routines calbec : 8.32s CPU 8.22s WALL ( 1162 calls) fft : 0.31s CPU 0.34s WALL ( 459 calls) ffts : 0.03s CPU 0.03s WALL ( 120 calls) fftw : 31.11s CPU 31.51s WALL ( 287736 calls) interpolate : 0.11s CPU 0.12s WALL ( 120 calls) Parallel routines fft_scatter : 11.84s CPU 12.06s WALL ( 288315 calls) PWSCF : 1m56.32s CPU 2m 4.37s WALL This run was terminated on: 19:17:14 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=