Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:24 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 103 39 10 6633 1527 224 Max 104 40 11 6637 1563 231 Sum 3729 1405 389 238849 55647 8223 bravais-lattice index = 14 lattice parameter (alat) = 8.3053 a.u. unit-cell volume = 1569.5652 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 41.0000 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)= 8.305346 celldm(2)= 1.567235 celldm(3)= 1.748123 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 1.567235 0.000000 ) a(3) = ( 0.000000 0.000000 1.748123 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.638066 -0.000000 ) b(3) = ( 0.000000 0.000000 0.572042 ) 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 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 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) Pt 10.00 195.08400 Pt( 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 ) ( 0.7836177 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8740614 ) 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 ) ( 0.7836177 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8740614 ) 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 ) ( 0.7836177 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8740614 ) 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 ) ( 0.7836177 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8740614 ) 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 0.1906807), wk = 0.0444444 k( 3) = ( 0.0000000 0.2126887 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2126887 0.1906807), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1906807), wk = 0.0888889 k( 7) = ( 0.2000000 0.2126887 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2126887 0.1906807), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1906807), wk = 0.0888889 k( 11) = ( 0.4000000 0.2126887 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2126887 0.1906807), 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: 238849 G-vectors FFT dimensions: ( 60, 90, 100) Smooth grid: 55647 G-vectors FFT dimensions: ( 36, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 396, 116) NL pseudopotentials 1.23 Mb ( 198, 408) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6637) G-vector shells 0.03 Mb ( 3342) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.80 Mb ( 396, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 95.97397, renormalised to 96.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 49.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.1 secs total energy = -615.46477277 Ry Harris-Foulkes estimate = -616.09314934 Ry estimated scf accuracy < 0.89743862 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-04, avg # of iterations = 4.0 total cpu time spent up to now is 24.5 secs total energy = -615.46855508 Ry Harris-Foulkes estimate = -616.47377582 Ry estimated scf accuracy < 2.40836559 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-04, avg # of iterations = 2.8 total cpu time spent up to now is 31.0 secs total energy = -615.87523406 Ry Harris-Foulkes estimate = -615.88097136 Ry estimated scf accuracy < 0.01322536 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 5.2 total cpu time spent up to now is 40.5 secs total energy = -615.89257058 Ry Harris-Foulkes estimate = -615.89820010 Ry estimated scf accuracy < 0.01319235 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 2.1 total cpu time spent up to now is 46.1 secs total energy = -615.89426205 Ry Harris-Foulkes estimate = -615.89491073 Ry estimated scf accuracy < 0.00143359 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 6.7 total cpu time spent up to now is 53.8 secs total energy = -615.89462160 Ry Harris-Foulkes estimate = -615.89467505 Ry estimated scf accuracy < 0.00011521 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 3.0 total cpu time spent up to now is 60.0 secs total energy = -615.89466824 Ry Harris-Foulkes estimate = -615.89467536 Ry estimated scf accuracy < 0.00002029 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 66.0 secs total energy = -615.89467219 Ry Harris-Foulkes estimate = -615.89467226 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 5.1 total cpu time spent up to now is 75.9 secs total energy = -615.89467263 Ry Harris-Foulkes estimate = -615.89467264 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-11, avg # of iterations = 2.0 total cpu time spent up to now is 81.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6987 PWs) bands (ev): -30.0407 -30.0407 -30.0176 -30.0176 -30.0175 -30.0175 -29.9963 -29.9963 -11.1344 -11.1344 -11.0769 -11.0769 -11.0750 -11.0750 -10.9905 -10.9905 -9.7734 -9.7734 -9.7407 -9.7407 -9.7252 -9.7252 -9.6692 -9.6692 -9.5819 -9.5819 -9.5613 -9.5613 -9.5322 -9.5322 -9.5029 -9.5029 3.5099 3.5099 5.1786 5.1786 6.2066 6.2066 6.3658 6.3658 6.9341 6.9341 7.3168 7.3168 7.4998 7.4998 7.5372 7.5372 7.8128 7.8128 7.8166 7.8166 8.0167 8.0167 8.3028 8.3028 8.3071 8.3071 8.4514 8.4514 8.4532 8.4532 8.5276 8.5276 8.7523 8.7523 8.7580 8.7580 8.8923 8.8923 8.9402 8.9402 9.1185 9.1185 9.1357 9.1357 9.3803 9.3803 9.4305 9.4305 9.6253 9.6253 9.8191 9.8191 10.4978 10.4978 11.2565 11.2565 11.5098 11.5098 11.9260 11.9260 11.9759 11.9759 12.2071 12.2071 13.5565 13.5565 13.6012 13.6012 13.6366 13.6366 13.7594 13.7594 13.8775 13.8775 14.1738 14.1738 14.5001 14.5001 14.7370 14.7370 14.8934 14.8934 15.0233 15.0234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1907 ( 6980 PWs) bands (ev): -30.0375 -30.0375 -30.0288 -30.0288 -30.0067 -30.0067 -29.9990 -29.9990 -11.1272 -11.1272 -11.1069 -11.1069 -11.0381 -11.0381 -11.0043 -11.0043 -9.7670 -9.7670 -9.7525 -9.7525 -9.7065 -9.7065 -9.6797 -9.6797 -9.5792 -9.5792 -9.5687 -9.5687 -9.5242 -9.5242 -9.5101 -9.5101 3.8251 3.8251 4.6081 4.6081 6.2870 6.2870 6.4172 6.4172 7.1531 7.1531 7.4017 7.4017 7.4597 7.4597 7.5657 7.5657 7.6669 7.6669 7.7923 7.7923 7.8572 7.8572 7.9827 7.9827 8.3380 8.3380 8.4476 8.4476 8.4981 8.4981 8.6550 8.6550 8.7077 8.7077 8.7331 8.7331 8.8196 8.8196 8.8969 8.8969 8.9682 8.9682 9.1445 9.1445 9.4202 9.4202 9.4493 9.4493 9.6615 9.6615 10.5310 10.5310 10.8912 10.8912 11.2182 11.2182 11.6548 11.6548 12.0368 12.0368 12.0942 12.0942 12.5758 12.5758 12.9796 12.9796 13.3732 13.3732 13.4690 13.4690 13.5531 13.5531 13.5951 13.5951 13.9586 13.9586 14.3433 14.3433 14.4729 14.4729 14.6284 14.6284 14.7065 14.7065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2127-0.0000 ( 6958 PWs) bands (ev): -30.0349 -30.0349 -30.0233 -30.0233 -30.0123 -30.0123 -30.0016 -30.0016 -11.1187 -11.1187 -11.0904 -11.0904 -11.0519 -11.0519 -11.0100 -11.0100 -9.7518 -9.7518 -9.7445 -9.7445 -9.6764 -9.6764 -9.6627 -9.6627 -9.6015 -9.6015 -9.5743 -9.5743 -9.5549 -9.5549 -9.5317 -9.5317 3.8876 3.8876 4.7481 4.7481 6.2221 6.2221 6.4386 6.4386 6.9009 6.9009 7.3137 7.3137 7.4245 7.4245 7.5575 7.5575 7.6308 7.6308 7.6739 7.6739 8.0789 8.0789 8.2210 8.2210 8.2839 8.2839 8.3120 8.3120 8.4530 8.4530 8.4894 8.4894 8.6708 8.6708 8.8064 8.8064 8.8117 8.8117 8.9369 8.9369 9.0902 9.0902 9.1500 9.1500 9.3811 9.3811 9.4660 9.4660 9.5129 9.5129 9.7521 9.7521 11.0377 11.0377 11.4553 11.4553 11.7097 11.7097 12.3428 12.3428 12.6739 12.6739 12.9945 12.9945 13.0357 13.0357 13.3512 13.3512 13.7166 13.7166 13.7626 13.7626 13.8500 13.8500 14.0800 14.0800 14.2110 14.2110 14.3990 14.3990 14.7545 14.7545 14.7996 14.7996 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 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2127 0.1907 ( 6976 PWs) bands (ev): -30.0328 -30.0328 -30.0274 -30.0274 -30.0084 -30.0084 -30.0035 -30.0035 -11.1129 -11.1129 -11.0995 -11.0995 -11.0393 -11.0393 -11.0191 -11.0191 -9.7472 -9.7472 -9.7428 -9.7428 -9.6739 -9.6739 -9.6654 -9.6654 -9.6012 -9.6012 -9.5896 -9.5896 -9.5442 -9.5442 -9.5347 -9.5347 4.1477 4.1477 4.6396 4.6396 5.9108 5.9108 6.1765 6.1765 7.1060 7.1060 7.2715 7.2715 7.4263 7.4263 7.4992 7.4992 7.6409 7.6409 7.7361 7.7361 7.8873 7.8873 7.9764 7.9764 8.3154 8.3154 8.3654 8.3654 8.5639 8.5639 8.6373 8.6373 8.7260 8.7260 8.7712 8.7712 8.8875 8.8875 8.9696 8.9696 9.0302 9.0302 9.1866 9.1866 9.3884 9.3884 9.4708 9.4708 9.9781 9.9781 10.2271 10.2271 10.7708 10.7708 11.6805 11.6805 11.8204 11.8204 11.9954 11.9954 12.4542 12.4542 12.7075 12.7075 13.0016 13.0016 13.3245 13.3245 13.4137 13.4137 13.6043 13.6043 13.7099 13.7099 13.9627 13.9627 14.3291 14.3291 14.4259 14.4259 14.7202 14.7202 14.7903 14.7903 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 0.0394 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6943 PWs) bands (ev): -30.0378 -30.0378 -30.0191 -30.0191 -30.0150 -30.0150 -29.9978 -29.9978 -11.1307 -11.1307 -11.0828 -11.0828 -11.0731 -11.0731 -11.0038 -11.0038 -9.7691 -9.7691 -9.7624 -9.7624 -9.6980 -9.6980 -9.6766 -9.6766 -9.5947 -9.5947 -9.5905 -9.5905 -9.5258 -9.5258 -9.5071 -9.5071 3.8675 3.8675 5.3824 5.3824 6.2248 6.2248 6.3235 6.3235 7.2579 7.2579 7.3790 7.3790 7.5046 7.5046 7.6172 7.6172 7.7971 7.7971 7.8175 7.8175 8.0339 8.0339 8.0506 8.0506 8.3622 8.3622 8.4061 8.4061 8.4999 8.4999 8.5928 8.5928 8.8041 8.8041 8.8443 8.8443 8.9587 8.9587 8.9874 8.9874 9.0307 9.0307 9.2127 9.2127 9.3445 9.3445 9.4250 9.4250 9.6794 9.6794 9.7529 9.7529 10.6592 10.6592 11.1360 11.1360 11.1700 11.1700 11.5030 11.5030 11.8363 11.8363 12.1662 12.1662 12.1960 12.1960 13.3177 13.3177 13.4502 13.4502 13.6716 13.6716 13.7988 13.7988 14.1251 14.1251 14.1934 14.1934 14.5888 14.5888 14.7086 14.7086 15.1756 15.1759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1907 ( 6967 PWs) bands (ev): -30.0350 -30.0350 -30.0274 -30.0274 -30.0072 -30.0072 -30.0003 -30.0003 -11.1242 -11.1242 -11.1060 -11.1060 -11.0447 -11.0447 -11.0156 -11.0156 -9.7660 -9.7660 -9.7590 -9.7590 -9.6973 -9.6973 -9.6854 -9.6854 -9.6000 -9.6000 -9.5828 -9.5828 -9.5232 -9.5232 -9.5108 -9.5108 4.1572 4.1572 4.8684 4.8684 6.2896 6.2896 6.4062 6.4062 7.3716 7.3716 7.4378 7.4378 7.5056 7.5056 7.6198 7.6198 7.6582 7.6582 7.8153 7.8153 7.8484 7.8484 7.9972 7.9972 8.2183 8.2183 8.4003 8.4003 8.5817 8.5817 8.7167 8.7167 8.7474 8.7474 8.8056 8.8056 8.8745 8.8745 8.9075 8.9075 9.0241 9.0241 9.1490 9.1490 9.2777 9.2777 9.4082 9.4082 10.0603 10.0603 10.5756 10.5756 10.7925 10.7925 10.9547 10.9547 11.2926 11.2926 11.4253 11.4253 11.7387 11.7387 11.9911 11.9911 12.5531 12.5531 12.9779 12.9779 13.3360 13.3360 13.5437 13.5437 13.6527 13.6527 13.8910 13.8910 14.2231 14.2231 14.5379 14.5379 14.6775 14.6775 15.0829 15.0829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2127-0.0000 ( 6960 PWs) bands (ev): -30.0322 -30.0322 -30.0208 -30.0208 -30.0138 -30.0138 -30.0032 -30.0032 -11.1154 -11.1154 -11.0865 -11.0865 -11.0608 -11.0608 -11.0219 -11.0219 -9.7498 -9.7498 -9.7448 -9.7448 -9.6804 -9.6804 -9.6671 -9.6671 -9.6137 -9.6137 -9.5803 -9.5803 -9.5610 -9.5610 -9.5381 -9.5381 4.2047 4.2047 4.9627 4.9627 6.3822 6.3822 6.4890 6.4890 7.0428 7.0428 7.2210 7.2210 7.5034 7.5034 7.5473 7.5473 7.7083 7.7083 7.7883 7.7883 7.9769 7.9769 8.0401 8.0401 8.1624 8.1624 8.3327 8.3327 8.4526 8.4526 8.7029 8.7029 8.7101 8.7101 8.8012 8.8012 8.9340 8.9340 8.9643 8.9643 9.1171 9.1171 9.2673 9.2673 9.3201 9.3201 9.3743 9.3743 9.7254 9.7254 10.0510 10.0510 10.8215 10.8215 11.0522 11.0522 11.5428 11.5428 11.9744 11.9744 12.1321 12.1321 12.2351 12.2351 12.6276 12.6276 12.8769 12.8769 13.1811 13.1811 13.3768 13.3768 13.8364 13.8364 13.9066 13.9066 14.2642 14.2642 14.4103 14.4103 15.1359 15.1359 15.4448 15.4448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2127 0.1907 ( 6973 PWs) bands (ev): -30.0302 -30.0302 -30.0252 -30.0252 -30.0096 -30.0096 -30.0050 -30.0050 -11.1100 -11.1100 -11.0969 -11.0969 -11.0480 -11.0480 -11.0298 -11.0298 -9.7476 -9.7476 -9.7437 -9.7437 -9.6769 -9.6769 -9.6697 -9.6697 -9.6139 -9.6139 -9.5929 -9.5929 -9.5513 -9.5513 -9.5394 -9.5394 4.4350 4.4350 4.8604 4.8604 6.0954 6.0954 6.3113 6.3113 7.0989 7.0989 7.1736 7.1736 7.5131 7.5131 7.5730 7.5730 7.7128 7.7128 7.7853 7.7853 7.8746 7.8746 7.9844 7.9844 8.3225 8.3225 8.4385 8.4385 8.5518 8.5518 8.7009 8.7009 8.7304 8.7304 8.8196 8.8196 8.9296 8.9296 9.0213 9.0213 9.1308 9.1308 9.2510 9.2510 9.3916 9.3916 9.4684 9.4684 9.9782 9.9782 10.0634 10.0634 10.3900 10.3900 11.0085 11.0085 11.7469 11.7469 11.8747 11.8747 11.9846 11.9846 12.2243 12.2243 12.7079 12.7079 13.0504 13.0504 13.1786 13.1786 13.4566 13.4566 13.8091 13.8091 14.0299 14.0299 14.1369 14.1369 14.5759 14.5759 14.7911 14.7911 15.0741 15.0742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 6935 PWs) bands (ev): -30.0310 -30.0310 -30.0238 -30.0238 -30.0091 -30.0091 -30.0025 -30.0025 -11.1193 -11.1193 -11.1009 -11.1009 -11.0597 -11.0597 -11.0334 -11.0334 -9.7726 -9.7726 -9.7672 -9.7672 -9.6783 -9.6783 -9.6688 -9.6688 -9.6352 -9.6352 -9.6252 -9.6252 -9.5211 -9.5211 -9.5147 -9.5147 4.8068 4.8068 5.8363 5.8363 5.9084 5.9084 6.2484 6.2484 7.2150 7.2150 7.2462 7.2462 7.6450 7.6450 7.8077 7.8077 7.8398 7.8398 7.9364 7.9364 8.0313 8.0313 8.1508 8.1508 8.2825 8.2825 8.4124 8.4124 8.6359 8.6359 8.7152 8.7152 8.8079 8.8079 8.9170 8.9170 8.9600 8.9600 9.1002 9.1002 9.1395 9.1395 9.2291 9.2291 9.2946 9.2946 9.4049 9.4049 9.7673 9.7673 10.0766 10.0766 10.3600 10.3600 10.5453 10.5453 10.6095 10.6095 11.3032 11.3032 11.5124 11.5124 11.7620 11.7620 12.2806 12.2806 12.4747 12.4747 12.6544 12.6544 12.8835 12.8835 13.8700 13.8700 14.1679 14.1679 14.2447 14.2447 14.5838 14.5838 14.7827 14.7827 15.2507 15.2512 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 0.9999 0.9999 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 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 0.1907 ( 6964 PWs) bands (ev): -30.0295 -30.0295 -30.0261 -30.0261 -30.0070 -30.0070 -30.0038 -30.0038 -11.1156 -11.1156 -11.1067 -11.1067 -11.0524 -11.0524 -11.0395 -11.0395 -9.7658 -9.7658 -9.7627 -9.7627 -9.6941 -9.6941 -9.6866 -9.6866 -9.6264 -9.6264 -9.6115 -9.6115 -9.5203 -9.5203 -9.5147 -9.5147 5.0171 5.0171 5.4878 5.4878 6.0974 6.0974 6.2074 6.2074 7.1025 7.1025 7.1301 7.1301 7.6648 7.6648 7.7148 7.7148 7.7779 7.7779 7.8779 7.8779 7.9904 7.9904 8.2632 8.2632 8.3728 8.3728 8.4353 8.4353 8.6272 8.6272 8.7951 8.7951 8.8401 8.8401 8.8718 8.8718 8.9034 8.9034 9.0626 9.0626 9.2155 9.2155 9.3133 9.3133 9.3686 9.3686 9.5110 9.5110 9.6415 9.6415 10.0191 10.0191 10.4269 10.4269 10.7487 10.7487 10.8201 10.8201 11.3151 11.3151 11.5221 11.5221 11.7053 11.7053 12.3287 12.3287 12.5385 12.5385 12.5646 12.5646 12.8059 12.8059 13.7442 13.7442 13.8374 13.8374 14.0902 14.0902 14.3970 14.3970 14.8604 14.8604 15.1488 15.1488 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 0.9976 0.9976 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2127-0.0000 ( 6959 PWs) bands (ev): -30.0255 -30.0255 -30.0185 -30.0185 -30.0146 -30.0146 -30.0079 -30.0079 -11.1034 -11.1034 -11.0829 -11.0829 -11.0724 -11.0724 -11.0487 -11.0487 -9.7474 -9.7474 -9.7372 -9.7372 -9.6965 -9.6965 -9.6764 -9.6764 -9.6238 -9.6238 -9.6043 -9.6043 -9.5586 -9.5586 -9.5496 -9.5496 5.0369 5.0369 5.5430 5.5430 5.9969 5.9969 6.2568 6.2568 7.2297 7.2297 7.4025 7.4025 7.4445 7.4445 7.6980 7.6980 7.8209 7.8209 7.9161 7.9161 7.9661 7.9661 8.0538 8.0538 8.2340 8.2340 8.4324 8.4324 8.6051 8.6051 8.6923 8.6923 8.7706 8.7706 8.8404 8.8404 8.9896 8.9896 9.1022 9.1022 9.2349 9.2349 9.2809 9.2809 9.3728 9.3728 9.4467 9.4467 9.9711 9.9711 10.2163 10.2163 10.3202 10.3202 10.4764 10.4764 10.6407 10.6407 11.4493 11.4493 11.5047 11.5047 11.9136 11.9136 12.2668 12.2668 12.5166 12.5166 12.6315 12.6315 12.7747 12.7747 13.6588 13.6588 13.8651 13.8651 13.9524 13.9524 14.2775 14.2775 15.2428 15.2428 15.5019 15.5020 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 0.2127 0.1907 ( 6931 PWs) bands (ev): -30.0243 -30.0243 -30.0213 -30.0213 -30.0118 -30.0118 -30.0089 -30.0089 -11.1001 -11.1001 -11.0913 -11.0913 -11.0635 -11.0635 -11.0530 -11.0530 -9.7468 -9.7468 -9.7424 -9.7424 -9.6890 -9.6890 -9.6787 -9.6787 -9.6237 -9.6237 -9.6093 -9.6093 -9.5545 -9.5545 -9.5485 -9.5485 5.1796 5.1796 5.4418 5.4418 6.0240 6.0240 6.1526 6.1526 7.1517 7.1517 7.2340 7.2340 7.5094 7.5094 7.6447 7.6447 7.8291 7.8291 7.9458 7.9458 8.0848 8.0848 8.1915 8.1915 8.3115 8.3115 8.4657 8.4657 8.5698 8.5698 8.6399 8.6399 8.8182 8.8182 8.9181 8.9181 9.0004 9.0004 9.1024 9.1024 9.2729 9.2729 9.3117 9.3117 9.4006 9.4006 9.4678 9.4678 9.6761 9.6761 9.8680 9.8680 10.1404 10.1404 10.3114 10.3114 11.0840 11.0840 11.4142 11.4142 11.7038 11.7038 11.8023 11.8023 12.4271 12.4271 12.6765 12.6765 12.8289 12.8289 13.0552 13.0552 13.7437 13.7437 13.8552 13.8552 13.9671 13.9671 14.0769 14.0769 15.2268 15.2268 15.2654 15.2654 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 0.2307 0.2307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.4107 ev ! total energy = -615.89467263 Ry Harris-Foulkes estimate = -615.89467263 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.21289383 Ry hartree contribution = 83.49337451 Ry xc contribution = -177.27580700 Ry ewald contribution = -482.89911253 Ry smearing contrib. (-TS) = -0.00023378 Ry convergence has been achieved in 10 iterations Writing output data file YAlPt.save init_run : 3.16s CPU 3.48s WALL ( 1 calls) electrons : 69.50s CPU 74.34s WALL ( 1 calls) Called by init_run: wfcinit : 2.37s CPU 2.50s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 56.54s CPU 57.74s WALL ( 11 calls) sum_band : 9.67s CPU 11.60s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.12s WALL ( 11 calls) newd : 3.27s CPU 5.09s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 276 calls) cegterg : 53.05s CPU 54.12s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.89s WALL ( 132 calls) addusdens : 2.40s CPU 4.23s WALL ( 11 calls) Called by *egterg: h_psi : 29.28s CPU 29.76s WALL ( 600 calls) s_psi : 5.61s CPU 5.61s WALL ( 600 calls) g_psi : 0.07s CPU 0.07s WALL ( 456 calls) cdiaghg : 13.64s CPU 13.87s WALL ( 576 calls) cegterg:over : 2.40s CPU 2.39s WALL ( 456 calls) cegterg:upda : 1.93s CPU 1.90s WALL ( 456 calls) cegterg:last : 0.90s CPU 0.89s WALL ( 144 calls) cdiaghg:chol : 0.85s CPU 0.86s WALL ( 576 calls) cdiaghg:inve : 0.67s CPU 0.66s WALL ( 576 calls) cdiaghg:para : 1.14s CPU 1.20s WALL ( 1152 calls) Called by h_psi: h_psi:vloc : 19.94s CPU 20.27s WALL ( 600 calls) h_psi:vnl : 9.24s CPU 9.40s WALL ( 600 calls) add_vuspsi : 5.06s CPU 5.15s WALL ( 600 calls) General routines calbec : 5.52s CPU 5.64s WALL ( 732 calls) fft : 0.26s CPU 0.25s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 20.78s CPU 21.06s WALL ( 214008 calls) interpolate : 0.09s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 7.94s CPU 8.11s WALL ( 214431 calls) PWSCF : 1m16.88s CPU 1m23.71s WALL This run was terminated on: 19:16:48 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=