Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:20 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 130 56 15 9464 2682 387 Max 131 57 16 9471 2709 394 Sum 4705 2035 561 340817 97109 14001 bravais-lattice index = 14 lattice parameter (alat) = 8.3431 a.u. unit-cell volume = 1586.8137 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 8.343140 celldm(2)= 1.560589 celldm(3)= 1.750849 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 1.560589 0.000000 ) a(3) = ( 0.000000 0.000000 1.750849 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.640784 -0.000000 ) b(3) = ( 0.000000 0.000000 0.571151 ) PseudoPot. # 1 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. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Al 3.00 26.98150 Al( 1.00) Pd 18.00 106.42000 Pd( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.7802945 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8754247 ) 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 ) ( -0.7802945 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8754247 ) 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 ) ( -0.7802945 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8754247 ) 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 ) ( 0.7802945 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8754247 ) 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 0.1903838), wk = 0.0444444 k( 3) = ( 0.0000000 0.2135946 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2135946 0.1903838), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1903838), wk = 0.0888889 k( 7) = ( 0.2000000 0.2135946 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2135946 0.1903838), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1903838), wk = 0.0888889 k( 11) = ( 0.4000000 0.2135946 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2135946 0.1903838), 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: 340817 G-vectors FFT dimensions: ( 64, 100, 120) Smooth grid: 97109 G-vectors FFT dimensions: ( 45, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.62 Mb ( 688, 154) NL pseudopotentials 2.14 Mb ( 344, 408) Each V/rho on FFT grid 0.39 Mb ( 25600) Each G-vector array 0.07 Mb ( 9467) G-vector shells 0.03 Mb ( 4562) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.47 Mb ( 688, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.92 Mb ( 408, 2, 154) Arrays for rho mixing 3.12 Mb ( 25600, 8) Initial potential from superposition of free atoms starting charge 127.97314, renormalised to 128.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 69.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 18.8 secs total energy = -1392.07996716 Ry Harris-Foulkes estimate = -1393.16754608 Ry estimated scf accuracy < 1.32575355 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.8 total cpu time spent up to now is 35.4 secs total energy = -1390.25800654 Ry Harris-Foulkes estimate = -1394.80922094 Ry estimated scf accuracy < 17.81661463 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.6 total cpu time spent up to now is 49.5 secs total energy = -1392.87923320 Ry Harris-Foulkes estimate = -1392.93406507 Ry estimated scf accuracy < 0.18510842 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 2.2 total cpu time spent up to now is 59.0 secs total energy = -1392.89473017 Ry Harris-Foulkes estimate = -1392.89992299 Ry estimated scf accuracy < 0.01686546 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 3.8 total cpu time spent up to now is 71.2 secs total energy = -1392.89764490 Ry Harris-Foulkes estimate = -1392.89801063 Ry estimated scf accuracy < 0.00136429 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.7 total cpu time spent up to now is 81.6 secs total energy = -1392.89777728 Ry Harris-Foulkes estimate = -1392.89783055 Ry estimated scf accuracy < 0.00016232 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 3.2 total cpu time spent up to now is 92.7 secs total energy = -1392.89781029 Ry Harris-Foulkes estimate = -1392.89781130 Ry estimated scf accuracy < 0.00000260 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 4.5 total cpu time spent up to now is 107.7 secs total energy = -1392.89781159 Ry Harris-Foulkes estimate = -1392.89781188 Ry estimated scf accuracy < 0.00000079 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 117.8 secs total energy = -1392.89781170 Ry Harris-Foulkes estimate = -1392.89781171 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 3.9 total cpu time spent up to now is 129.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12117 PWs) bands (ev): -72.1885 -72.1885 -72.1885 -72.1885 -72.1884 -72.1884 -72.1884 -72.1884 -41.0020 -41.0020 -41.0019 -41.0019 -41.0016 -41.0016 -41.0012 -41.0012 -36.5493 -36.5493 -36.5492 -36.5492 -36.5482 -36.5482 -36.5473 -36.5473 -36.5092 -36.5092 -36.5090 -36.5090 -36.5090 -36.5090 -36.5084 -36.5084 -29.7024 -29.7024 -29.6800 -29.6800 -29.6772 -29.6772 -29.6580 -29.6580 -10.7831 -10.7831 -10.7274 -10.7274 -10.7175 -10.7175 -10.6387 -10.6387 -9.4158 -9.4158 -9.3834 -9.3834 -9.3607 -9.3607 -9.3147 -9.3147 -9.2256 -9.2256 -9.2025 -9.2025 -9.1858 -9.1858 -9.1512 -9.1512 4.7025 4.7025 6.1527 6.1527 7.3309 7.3309 7.3688 7.3688 8.2023 8.2023 8.3784 8.3784 8.5395 8.5395 8.5856 8.5856 8.8222 8.8222 8.8360 8.8360 8.9041 8.9041 9.0135 9.0135 9.0380 9.0380 9.0829 9.0829 9.1117 9.1117 9.2785 9.2785 9.2809 9.2809 9.3626 9.3626 9.4016 9.4016 9.4737 9.4737 9.5032 9.5032 9.5351 9.5351 9.6992 9.6992 10.1980 10.1980 10.2691 10.2691 10.2909 10.2909 11.4480 11.4480 11.7141 11.7141 11.9623 11.9623 12.4501 12.4501 12.4664 12.4664 12.6660 12.6660 13.6188 13.6188 13.9141 13.9141 14.0698 14.0698 14.0847 14.0847 14.3513 14.3513 14.3886 14.3886 14.6192 14.6192 14.9079 14.9079 14.9918 14.9918 15.3923 15.3923 15.6067 15.6067 15.7466 15.7466 15.9610 15.9610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1904 ( 12152 PWs) bands (ev): -72.1885 -72.1885 -72.1885 -72.1885 -72.1884 -72.1884 -72.1884 -72.1884 -41.0020 -41.0020 -41.0019 -41.0019 -41.0015 -41.0015 -41.0013 -41.0013 -36.5493 -36.5493 -36.5492 -36.5492 -36.5480 -36.5480 -36.5475 -36.5475 -36.5092 -36.5092 -36.5091 -36.5091 -36.5087 -36.5087 -36.5085 -36.5085 -29.6990 -29.6990 -29.6901 -29.6901 -29.6679 -29.6679 -29.6606 -29.6606 -10.7755 -10.7755 -10.7545 -10.7545 -10.6846 -10.6846 -10.6520 -10.6520 -9.4090 -9.4090 -9.3937 -9.3937 -9.3460 -9.3460 -9.3236 -9.3236 -9.2230 -9.2230 -9.2124 -9.2124 -9.1744 -9.1744 -9.1585 -9.1585 4.9948 4.9948 5.6961 5.6961 7.3884 7.3884 7.3992 7.3992 8.2602 8.2602 8.3920 8.3920 8.5204 8.5204 8.6519 8.6519 8.7364 8.7364 8.8220 8.8220 8.8625 8.8625 8.9149 8.9149 8.9548 8.9548 9.0120 9.0120 9.1294 9.1294 9.1611 9.1611 9.2533 9.2533 9.3560 9.3560 9.3839 9.3839 9.4136 9.4136 9.5274 9.5274 9.5940 9.5940 9.8608 9.8608 10.1364 10.1364 10.2202 10.2202 10.8869 10.8869 11.2029 11.2029 12.0524 12.0524 12.1794 12.1794 12.5864 12.5864 12.6449 12.6449 12.9413 12.9413 13.5995 13.5995 13.7307 13.7307 13.7909 13.7909 13.8310 13.8310 13.9148 13.9148 14.3048 14.3048 14.5302 14.5302 14.5476 14.5476 14.7755 14.7755 14.8044 14.8044 15.5860 15.5860 16.2181 16.2181 16.3268 16.3268 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 0.8299 0.8299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2136-0.0000 ( 12140 PWs) bands (ev): -72.1885 -72.1885 -72.1885 -72.1885 -72.1885 -72.1885 -72.1884 -72.1884 -41.0019 -41.0019 -41.0018 -41.0018 -41.0017 -41.0017 -41.0014 -41.0014 -36.5490 -36.5490 -36.5489 -36.5489 -36.5484 -36.5484 -36.5478 -36.5478 -36.5091 -36.5091 -36.5090 -36.5090 -36.5088 -36.5088 -36.5086 -36.5086 -29.6968 -29.6968 -29.6856 -29.6856 -29.6724 -29.6724 -29.6628 -29.6628 -10.7682 -10.7682 -10.7407 -10.7407 -10.6963 -10.6963 -10.6572 -10.6572 -9.3968 -9.3968 -9.3877 -9.3877 -9.3181 -9.3181 -9.3059 -9.3059 -9.2480 -9.2480 -9.2227 -9.2227 -9.1954 -9.1954 -9.1738 -9.1738 5.0562 5.0562 5.8219 5.8219 7.3046 7.3046 7.3957 7.3957 8.1719 8.1719 8.4109 8.4109 8.4971 8.4971 8.5690 8.5690 8.6793 8.6793 8.6971 8.6971 8.8761 8.8761 8.9083 8.9083 9.0836 9.0836 9.1406 9.1406 9.1829 9.1829 9.2075 9.2075 9.2880 9.2880 9.3263 9.3263 9.3465 9.3465 9.4458 9.4458 9.5018 9.5018 9.5681 9.5681 9.6732 9.6732 9.8974 9.8974 9.9632 9.9632 10.2783 10.2783 11.8642 11.8642 12.0303 12.0303 12.2865 12.2865 12.7492 12.7492 13.2275 13.2275 13.3967 13.3967 13.5934 13.5934 13.6411 13.6411 13.9600 13.9600 14.0332 14.0332 14.1851 14.1851 14.3271 14.3271 14.4116 14.4116 14.6902 14.6902 14.8613 14.8613 14.9343 14.9343 15.9021 15.9021 15.9846 15.9846 16.0935 16.0935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2136 0.1904 ( 12145 PWs) bands (ev): -72.1885 -72.1885 -72.1885 -72.1885 -72.1884 -72.1884 -72.1884 -72.1884 -41.0018 -41.0018 -41.0018 -41.0018 -41.0016 -41.0016 -41.0015 -41.0015 -36.5489 -36.5489 -36.5488 -36.5488 -36.5483 -36.5483 -36.5480 -36.5480 -36.5091 -36.5091 -36.5090 -36.5090 -36.5088 -36.5088 -36.5086 -36.5086 -29.6947 -29.6947 -29.6894 -29.6894 -29.6690 -29.6690 -29.6646 -29.6646 -10.7625 -10.7625 -10.7493 -10.7493 -10.6847 -10.6847 -10.6658 -10.6658 -9.3926 -9.3926 -9.3877 -9.3877 -9.3148 -9.3148 -9.3077 -9.3077 -9.2471 -9.2471 -9.2356 -9.2356 -9.1865 -9.1865 -9.1771 -9.1771 5.2956 5.2956 5.7278 5.7278 7.0620 7.0620 7.2410 7.2410 8.2165 8.2165 8.3293 8.3293 8.4717 8.4717 8.5417 8.5417 8.6582 8.6582 8.7563 8.7563 8.8716 8.8716 8.9120 8.9120 8.9848 8.9848 9.0268 9.0268 9.1543 9.1543 9.2286 9.2286 9.2669 9.2669 9.3188 9.3188 9.3678 9.3678 9.4341 9.4341 9.4755 9.4755 9.5290 9.5290 9.6637 9.6637 9.8464 9.8464 10.5770 10.5770 10.9992 10.9992 11.6935 11.6935 12.2606 12.2606 12.3099 12.3099 12.4255 12.4255 13.1417 13.1417 13.2292 13.2292 13.5244 13.5244 13.6049 13.6049 13.7187 13.7187 13.9539 13.9539 13.9681 13.9681 14.0169 14.0169 14.5280 14.5280 14.6478 14.6478 14.7021 14.7021 14.8063 14.8063 15.9335 15.9335 16.0036 16.0036 16.3412 16.3412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12116 PWs) bands (ev): -72.1885 -72.1885 -72.1885 -72.1885 -72.1884 -72.1884 -72.1884 -72.1884 -41.0020 -41.0020 -41.0019 -41.0019 -41.0016 -41.0016 -41.0013 -41.0013 -36.5492 -36.5492 -36.5491 -36.5491 -36.5481 -36.5481 -36.5474 -36.5474 -36.5093 -36.5093 -36.5092 -36.5092 -36.5091 -36.5091 -36.5087 -36.5087 -29.6992 -29.6992 -29.6788 -29.6788 -29.6777 -29.6777 -29.6599 -29.6599 -10.7789 -10.7789 -10.7260 -10.7260 -10.7233 -10.7233 -10.6519 -10.6519 -9.4114 -9.4114 -9.4021 -9.4021 -9.3364 -9.3364 -9.3223 -9.3223 -9.2389 -9.2389 -9.2290 -9.2290 -9.1770 -9.1770 -9.1551 -9.1551 5.0396 5.0396 6.3361 6.3361 7.2984 7.2984 7.3262 7.3262 8.3748 8.3748 8.4943 8.4943 8.5703 8.5703 8.6750 8.6750 8.8226 8.8226 8.8459 8.8459 8.9205 8.9205 8.9770 8.9770 9.0906 9.0906 9.1075 9.1075 9.1761 9.1761 9.1960 9.1960 9.3588 9.3588 9.3806 9.3806 9.4693 9.4693 9.4844 9.4844 9.5255 9.5255 9.6795 9.6795 9.7453 9.7453 10.1575 10.1575 10.2437 10.2437 10.5629 10.5629 11.1166 11.1166 11.4536 11.4536 11.5668 11.5668 11.9296 11.9296 12.3203 12.3203 12.6983 12.6983 12.7970 12.7970 13.7107 13.7107 13.7162 13.7162 13.8760 13.8760 14.2350 14.2350 14.4367 14.4367 14.4946 14.4946 14.5762 14.5762 14.9059 14.9059 15.3028 15.3028 15.6008 15.6008 15.9768 15.9768 16.3684 16.3684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1904 ( 12123 PWs) bands (ev): -72.1885 -72.1885 -72.1885 -72.1885 -72.1884 -72.1884 -72.1884 -72.1884 -41.0020 -41.0020 -41.0019 -41.0019 -41.0015 -41.0015 -41.0014 -41.0014 -36.5492 -36.5492 -36.5491 -36.5491 -36.5479 -36.5479 -36.5476 -36.5476 -36.5093 -36.5093 -36.5092 -36.5092 -36.5090 -36.5090 -36.5088 -36.5088 -29.6962 -29.6962 -29.6884 -29.6884 -29.6688 -29.6688 -29.6623 -29.6623 -10.7721 -10.7721 -10.7530 -10.7530 -10.6918 -10.6918 -10.6634 -10.6634 -9.4077 -9.4077 -9.4002 -9.4002 -9.3369 -9.3369 -9.3287 -9.3287 -9.2430 -9.2430 -9.2228 -9.2228 -9.1745 -9.1745 -9.1587 -9.1587 5.3065 5.3065 5.9358 5.9358 7.3194 7.3194 7.3540 7.3540 8.3929 8.3929 8.4759 8.4759 8.6143 8.6143 8.6700 8.6700 8.8024 8.8024 8.8456 8.8456 8.8784 8.8784 8.9694 8.9694 9.0097 9.0097 9.0801 9.0801 9.1961 9.1961 9.2520 9.2520 9.2824 9.2824 9.3411 9.3411 9.3995 9.3995 9.4728 9.4728 9.4950 9.4950 9.5874 9.5874 9.8249 9.8249 10.0197 10.0197 10.4356 10.4356 11.0877 11.0877 11.2602 11.2602 11.5058 11.5058 11.7080 11.7080 11.8531 11.8531 12.1880 12.1880 12.6069 12.6069 13.0283 13.0283 13.5638 13.5638 13.6930 13.6930 13.8695 13.8695 13.9678 13.9678 14.1541 14.1541 14.5397 14.5397 14.7128 14.7128 14.8186 14.8186 15.2782 15.2782 15.6444 15.6444 15.6628 15.6628 16.5517 16.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2136-0.0000 ( 12143 PWs) bands (ev): -72.1885 -72.1885 -72.1885 -72.1885 -72.1885 -72.1885 -72.1884 -72.1884 -41.0019 -41.0019 -41.0018 -41.0018 -41.0017 -41.0017 -41.0015 -41.0015 -36.5489 -36.5489 -36.5488 -36.5488 -36.5483 -36.5483 -36.5478 -36.5478 -36.5093 -36.5093 -36.5092 -36.5092 -36.5090 -36.5090 -36.5088 -36.5088 -29.6939 -29.6939 -29.6831 -29.6831 -29.6741 -29.6741 -29.6646 -29.6646 -10.7642 -10.7642 -10.7366 -10.7366 -10.7058 -10.7058 -10.6692 -10.6692 -9.3922 -9.3922 -9.3899 -9.3899 -9.3241 -9.3241 -9.3105 -9.3105 -9.2568 -9.2568 -9.2226 -9.2226 -9.2043 -9.2043 -9.1802 -9.1802 5.3551 5.3551 6.0225 6.0225 7.3762 7.3762 7.4231 7.4231 8.3074 8.3074 8.3677 8.3677 8.5372 8.5372 8.5886 8.5886 8.7245 8.7245 8.7821 8.7821 8.8431 8.8431 8.9466 8.9466 9.0308 9.0308 9.0797 9.0797 9.1741 9.1741 9.2175 9.2175 9.3565 9.3565 9.3804 9.3804 9.4600 9.4600 9.4934 9.4934 9.5786 9.5786 9.6206 9.6206 9.7435 9.7435 9.9604 9.9604 10.1160 10.1160 10.3390 10.3390 11.4465 11.4465 11.7297 11.7297 12.0765 12.0765 12.4692 12.4692 12.5110 12.5110 12.8224 12.8224 13.0640 13.0640 13.4196 13.4196 13.4792 13.4792 13.7667 13.7667 14.0843 14.0843 14.1530 14.1530 14.2348 14.2348 14.7105 14.7105 15.3781 15.3781 15.7028 15.7028 15.8603 15.8603 15.9015 15.9015 16.0984 16.0984 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2136 0.1904 ( 12139 PWs) bands (ev): -72.1885 -72.1885 -72.1885 -72.1885 -72.1884 -72.1884 -72.1884 -72.1884 -41.0019 -41.0019 -41.0018 -41.0018 -41.0016 -41.0016 -41.0015 -41.0015 -36.5488 -36.5488 -36.5488 -36.5488 -36.5482 -36.5482 -36.5480 -36.5480 -36.5092 -36.5092 -36.5092 -36.5092 -36.5090 -36.5090 -36.5089 -36.5089 -29.6919 -29.6919 -29.6870 -29.6870 -29.6706 -29.6706 -29.6663 -29.6663 -10.7589 -10.7589 -10.7461 -10.7461 -10.6940 -10.6940 -10.6767 -10.6767 -9.3918 -9.3918 -9.3887 -9.3887 -9.3197 -9.3197 -9.3121 -9.3121 -9.2572 -9.2572 -9.2353 -9.2353 -9.1945 -9.1945 -9.1816 -9.1816 5.5642 5.5642 5.9326 5.9326 7.1974 7.1974 7.3142 7.3142 8.2331 8.2331 8.2859 8.2859 8.5417 8.5417 8.5826 8.5826 8.7496 8.7496 8.7991 8.7991 8.8565 8.8565 8.9223 8.9223 9.0263 9.0263 9.1145 9.1145 9.1754 9.1754 9.2472 9.2472 9.3342 9.3342 9.3883 9.3883 9.4226 9.4226 9.4891 9.4891 9.5315 9.5315 9.6154 9.6154 9.7295 9.7295 9.8897 9.8897 10.5289 10.5289 10.8166 10.8166 11.2131 11.2131 11.5527 11.5527 12.1848 12.1848 12.3513 12.3513 12.4594 12.4594 12.6420 12.6420 13.1532 13.1532 13.5865 13.5865 13.6646 13.6646 13.8134 13.8134 14.0769 14.0769 14.2135 14.2135 14.2730 14.2730 14.8007 14.8007 14.9453 14.9453 15.2590 15.2590 15.7264 15.7264 15.9353 15.9353 16.0440 16.0441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12146 PWs) bands (ev): -72.1885 -72.1885 -72.1885 -72.1885 -72.1884 -72.1884 -72.1884 -72.1884 -41.0020 -41.0020 -41.0020 -41.0020 -41.0016 -41.0016 -41.0015 -41.0015 -36.5490 -36.5490 -36.5490 -36.5490 -36.5479 -36.5479 -36.5476 -36.5476 -36.5095 -36.5095 -36.5094 -36.5094 -36.5093 -36.5093 -36.5092 -36.5092 -29.6916 -29.6916 -29.6838 -29.6838 -29.6719 -29.6719 -29.6651 -29.6651 -10.7660 -10.7660 -10.7456 -10.7456 -10.7090 -10.7090 -10.6818 -10.6818 -9.4120 -9.4120 -9.4079 -9.4079 -9.3246 -9.3246 -9.3124 -9.3124 -9.2737 -9.2737 -9.2594 -9.2594 -9.1706 -9.1706 -9.1627 -9.1627 5.9315 5.9315 6.7775 6.7775 6.9277 6.9277 7.1480 7.1480 8.3242 8.3242 8.3406 8.3406 8.6962 8.6962 8.8244 8.8244 8.8509 8.8509 8.9346 8.9346 9.0540 9.0540 9.1095 9.1095 9.1611 9.1611 9.2180 9.2180 9.2955 9.2955 9.3441 9.3441 9.4278 9.4278 9.5294 9.5294 9.5349 9.5349 9.5594 9.5594 9.5969 9.5969 9.8129 9.8129 9.8952 9.8952 9.9387 9.9387 10.1852 10.1852 10.3943 10.3943 10.7900 10.7900 11.0103 11.0103 11.2237 11.2237 11.7781 11.7781 11.9316 11.9316 12.2447 12.2447 12.8725 12.8725 13.0450 13.0450 13.1892 13.1892 13.2328 13.2328 14.1407 14.1407 14.2701 14.2701 14.3692 14.3692 14.7134 14.7134 15.0932 15.0932 15.5312 15.5312 15.6535 15.6535 15.8323 15.8323 15.8723 15.8723 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 0.9987 0.9987 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1904 ( 12160 PWs) bands (ev): -72.1885 -72.1885 -72.1885 -72.1885 -72.1884 -72.1884 -72.1884 -72.1884 -41.0020 -41.0020 -41.0020 -41.0020 -41.0016 -41.0016 -41.0015 -41.0015 -36.5490 -36.5490 -36.5490 -36.5490 -36.5478 -36.5478 -36.5477 -36.5477 -36.5095 -36.5095 -36.5094 -36.5094 -36.5093 -36.5093 -36.5092 -36.5092 -29.6901 -29.6901 -29.6864 -29.6864 -29.6696 -29.6696 -29.6664 -29.6664 -10.7620 -10.7620 -10.7523 -10.7523 -10.7009 -10.7009 -10.6878 -10.6878 -9.4065 -9.4065 -9.4039 -9.4039 -9.3360 -9.3360 -9.3281 -9.3281 -9.2652 -9.2652 -9.2493 -9.2493 -9.1703 -9.1703 -9.1633 -9.1633 6.1197 6.1197 6.5255 6.5255 7.0193 7.0193 7.1037 7.1037 8.2785 8.2785 8.3245 8.3245 8.6501 8.6501 8.7322 8.7322 8.7946 8.7946 8.9135 8.9135 9.0761 9.0761 9.1314 9.1314 9.1715 9.1715 9.2692 9.2692 9.3112 9.3112 9.3850 9.3850 9.4248 9.4248 9.4400 9.4400 9.4909 9.4909 9.5669 9.5669 9.6071 9.6071 9.6573 9.6573 9.8487 9.8487 9.9547 9.9547 10.3367 10.3367 10.5250 10.5250 10.8419 10.8419 11.2710 11.2710 11.5011 11.5011 11.7284 11.7284 11.9600 11.9600 12.1069 12.1069 12.8718 12.8718 13.0481 13.0481 13.2605 13.2605 13.3728 13.3728 13.8857 13.8857 13.9548 13.9548 14.4220 14.4220 14.6993 14.6993 14.8877 14.8877 15.2502 15.2502 15.6295 15.6295 15.8731 15.8731 16.4632 16.4633 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 0.9988 0.9988 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2136-0.0000 ( 12126 PWs) bands (ev): -72.1885 -72.1885 -72.1884 -72.1884 -72.1884 -72.1884 -72.1884 -72.1884 -41.0019 -41.0019 -41.0018 -41.0018 -41.0017 -41.0017 -41.0016 -41.0016 -36.5487 -36.5487 -36.5487 -36.5487 -36.5482 -36.5482 -36.5479 -36.5479 -36.5095 -36.5095 -36.5094 -36.5094 -36.5093 -36.5093 -36.5092 -36.5092 -29.6867 -29.6867 -29.6792 -29.6792 -29.6769 -29.6769 -29.6698 -29.6698 -10.7508 -10.7508 -10.7289 -10.7289 -10.7216 -10.7216 -10.6966 -10.6966 -9.3892 -9.3892 -9.3809 -9.3809 -9.3413 -9.3413 -9.3233 -9.3233 -9.2606 -9.2606 -9.2404 -9.2404 -9.2035 -9.2035 -9.1924 -9.1924 6.1421 6.1421 6.5547 6.5547 7.0392 7.0392 7.1728 7.1728 8.3518 8.3518 8.4596 8.4596 8.5121 8.5121 8.7058 8.7058 8.8187 8.8187 8.8763 8.8763 8.9267 8.9267 8.9779 8.9779 9.1113 9.1113 9.2284 9.2284 9.2853 9.2853 9.3173 9.3173 9.4155 9.4155 9.5152 9.5152 9.5410 9.5410 9.5829 9.5829 9.6483 9.6483 9.7525 9.7525 9.8359 9.8359 9.8560 9.8560 10.4631 10.4631 10.6111 10.6111 10.8907 10.8907 10.9747 10.9747 11.4208 11.4208 11.8708 11.8708 11.9072 11.9072 12.2615 12.2615 12.7211 12.7211 13.1464 13.1464 13.1875 13.1875 13.2323 13.2323 13.9288 13.9288 14.0856 14.0856 14.1066 14.1066 14.4775 14.4775 15.5529 15.5529 15.7408 15.7408 15.9937 15.9937 16.1106 16.1106 16.1934 16.1934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2136 0.1904 ( 12160 PWs) bands (ev): -72.1885 -72.1885 -72.1885 -72.1885 -72.1885 -72.1885 -72.1884 -72.1884 -41.0019 -41.0019 -41.0019 -41.0019 -41.0017 -41.0017 -41.0016 -41.0016 -36.5487 -36.5487 -36.5487 -36.5487 -36.5481 -36.5481 -36.5480 -36.5480 -36.5095 -36.5095 -36.5094 -36.5094 -36.5093 -36.5093 -36.5093 -36.5093 -29.6856 -29.6856 -29.6824 -29.6824 -29.6738 -29.6738 -29.6709 -29.6709 -10.7475 -10.7475 -10.7385 -10.7385 -10.7115 -10.7115 -10.7009 -10.7009 -9.3893 -9.3893 -9.3859 -9.3859 -9.3333 -9.3333 -9.3238 -9.3238 -9.2618 -9.2618 -9.2472 -9.2472 -9.1985 -9.1985 -9.1912 -9.1912 6.2650 6.2650 6.4771 6.4771 7.0505 7.0505 7.1114 7.1114 8.2579 8.2579 8.3760 8.3760 8.5145 8.5145 8.6380 8.6380 8.8269 8.8269 8.9141 8.9141 9.0277 9.0277 9.0679 9.0679 9.1791 9.1791 9.2388 9.2388 9.3130 9.3130 9.3594 9.3594 9.4345 9.4345 9.5041 9.5041 9.5429 9.5429 9.5997 9.5997 9.6440 9.6440 9.7553 9.7553 9.8517 9.8517 9.9090 9.9090 10.1072 10.1072 10.3818 10.3818 10.6319 10.6319 11.0369 11.0369 11.5334 11.5334 11.9680 11.9680 12.1700 12.1700 12.2001 12.2001 13.0069 13.0069 13.2997 13.2997 13.3790 13.3790 13.5695 13.5695 13.9516 13.9516 14.0167 14.0167 14.1547 14.1547 14.2671 14.2671 15.4796 15.4796 15.5425 15.5425 15.8310 15.8310 15.9278 15.9279 16.1529 16.1529 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 0.0376 0.0376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.9628 ev ! total energy = -1392.89781171 Ry Harris-Foulkes estimate = -1392.89781171 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -658.08647915 Ry hartree contribution = 380.34167031 Ry xc contribution = -205.65107204 Ry ewald contribution = -909.50181745 Ry smearing contrib. (-TS) = -0.00011338 Ry convergence has been achieved in 10 iterations Writing output data file YAlPd.save init_run : 4.62s CPU 5.08s WALL ( 1 calls) electrons : 115.54s CPU 121.38s WALL ( 1 calls) Called by init_run: wfcinit : 3.51s CPU 3.66s WALL ( 1 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 96.00s CPU 96.95s WALL ( 10 calls) sum_band : 15.25s CPU 17.54s WALL ( 10 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.20s CPU 0.20s WALL ( 11 calls) newd : 4.17s CPU 6.98s WALL ( 11 calls) mix_rho : 0.13s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.35s WALL ( 252 calls) cegterg : 89.89s CPU 90.75s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.77s CPU 1.78s WALL ( 120 calls) addusdens : 3.41s CPU 5.62s WALL ( 10 calls) Called by *egterg: h_psi : 48.58s CPU 49.02s WALL ( 535 calls) s_psi : 8.90s CPU 8.91s WALL ( 535 calls) g_psi : 0.14s CPU 0.13s WALL ( 403 calls) cdiaghg : 21.05s CPU 21.38s WALL ( 523 calls) cegterg:over : 5.11s CPU 5.07s WALL ( 403 calls) cegterg:upda : 4.23s CPU 4.22s WALL ( 403 calls) cegterg:last : 1.56s CPU 1.57s WALL ( 120 calls) cdiaghg:chol : 1.32s CPU 1.38s WALL ( 523 calls) cdiaghg:inve : 1.08s CPU 1.08s WALL ( 523 calls) cdiaghg:para : 1.96s CPU 1.97s WALL ( 1046 calls) Called by h_psi: h_psi:vloc : 34.20s CPU 34.57s WALL ( 535 calls) h_psi:vnl : 14.11s CPU 14.14s WALL ( 535 calls) add_vuspsi : 7.67s CPU 7.70s WALL ( 535 calls) General routines calbec : 8.70s CPU 8.72s WALL ( 655 calls) fft : 0.60s CPU 0.62s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 35.88s CPU 36.29s WALL ( 242288 calls) interpolate : 0.15s CPU 0.15s WALL ( 84 calls) Parallel routines fft_scatter : 13.37s CPU 13.49s WALL ( 242697 calls) PWSCF : 2m 5.99s CPU 2m14.85s WALL This run was terminated on: 19:17:35 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=