Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:12 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 109 47 13 7047 2007 291 Max 110 48 14 7053 2030 297 Sum 3933 1711 473 253861 72657 10597 bravais-lattice index = 14 lattice parameter (alat) = 8.5038 a.u. unit-cell volume = 1722.1773 (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 = 46.0000 Ry charge density cutoff = 424.0000 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)= 8.503767 celldm(2)= 1.617778 celldm(3)= 1.731111 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 1.617778 0.000000 ) a(3) = ( 0.000000 0.000000 1.731111 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.618132 -0.000000 ) b(3) = ( 0.000000 0.000000 0.577664 ) 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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) Au 11.00 196.96660 Au( 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 ) ( -0.8088889 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8655556 ) 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 ) ( -0.8088889 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8655556 ) 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 ) ( -0.8088889 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8655556 ) 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 ) ( -0.8088889 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8655556 ) 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 0.1925546), wk = 0.0444444 k( 3) = ( 0.0000000 0.2060440 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2060440 0.1925546), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1925546), wk = 0.0888889 k( 7) = ( 0.2000000 0.2060440 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2060440 0.1925546), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1925546), wk = 0.0888889 k( 11) = ( 0.4000000 0.2060440 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2060440 0.1925546), 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: 253861 G-vectors FFT dimensions: ( 60, 96, 100) Smooth grid: 72657 G-vectors FFT dimensions: ( 40, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 518, 116) NL pseudopotentials 1.61 Mb ( 259, 408) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.05 Mb ( 7049) G-vector shells 0.03 Mb ( 3533) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.67 Mb ( 518, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 95.97109, renormalised to 96.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 59.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.3 total cpu time spent up to now is 18.1 secs total energy = -660.78180976 Ry Harris-Foulkes estimate = -661.58531890 Ry estimated scf accuracy < 1.07554306 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.5 total cpu time spent up to now is 27.5 secs total energy = -661.18379270 Ry Harris-Foulkes estimate = -661.90892136 Ry estimated scf accuracy < 1.45212431 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 2.0 total cpu time spent up to now is 34.0 secs total energy = -661.44288107 Ry Harris-Foulkes estimate = -661.44735274 Ry estimated scf accuracy < 0.01050807 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.09E-05, avg # of iterations = 20.5 total cpu time spent up to now is 51.8 secs total energy = -661.47456317 Ry Harris-Foulkes estimate = -661.48143752 Ry estimated scf accuracy < 0.01984267 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.09E-05, avg # of iterations = 9.1 total cpu time spent up to now is 60.9 secs total energy = -661.47524848 Ry Harris-Foulkes estimate = -661.47628595 Ry estimated scf accuracy < 0.00303656 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 6.8 total cpu time spent up to now is 70.4 secs total energy = -661.47588024 Ry Harris-Foulkes estimate = -661.47594989 Ry estimated scf accuracy < 0.00020975 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 4.9 total cpu time spent up to now is 79.1 secs total energy = -661.47596112 Ry Harris-Foulkes estimate = -661.47597441 Ry estimated scf accuracy < 0.00002498 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 4.7 total cpu time spent up to now is 88.8 secs total energy = -661.47597411 Ry Harris-Foulkes estimate = -661.47597773 Ry estimated scf accuracy < 0.00000877 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 94.9 secs total energy = -661.47597479 Ry Harris-Foulkes estimate = -661.47597514 Ry estimated scf accuracy < 0.00000079 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-10, avg # of iterations = 4.0 total cpu time spent up to now is 104.3 secs total energy = -661.47597526 Ry Harris-Foulkes estimate = -661.47597532 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.4 total cpu time spent up to now is 110.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9113 PWs) bands (ev): -31.1495 -31.1495 -31.1415 -31.1415 -31.1365 -31.1365 -31.1290 -31.1290 -12.4780 -12.4780 -12.4618 -12.4618 -12.4386 -12.4386 -12.4048 -12.4048 -12.1262 -12.1262 -12.1190 -12.1190 -12.0878 -12.0878 -12.0699 -12.0699 -12.0445 -12.0445 -12.0268 -12.0268 -12.0079 -12.0079 -12.0018 -12.0018 1.1868 1.1868 2.5974 2.5974 3.0068 3.0068 3.3377 3.3377 3.6634 3.6634 3.7247 3.7247 3.7540 3.7540 3.8765 3.8765 3.9125 3.9125 4.1418 4.1418 4.3336 4.3336 4.5237 4.5237 4.8359 4.8359 4.8990 4.8990 5.0411 5.0411 5.0870 5.0870 5.1170 5.1170 5.3419 5.3419 5.3587 5.3587 5.3983 5.3983 5.5164 5.5164 5.5345 5.5345 5.6073 5.6073 5.7819 5.7819 6.5793 6.5793 6.7301 6.7301 7.2927 7.2927 8.4566 8.4566 8.7777 8.7777 9.2604 9.2604 9.8803 9.8803 10.0169 10.0169 10.9095 10.9095 11.0651 11.0651 11.4781 11.4781 11.7325 11.7325 11.8383 11.8383 12.1846 12.1846 12.3249 12.3249 12.4183 12.4183 12.4953 12.4955 12.6631 12.6632 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 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1926 ( 9056 PWs) bands (ev): -31.1481 -31.1481 -31.1446 -31.1446 -31.1335 -31.1335 -31.1303 -31.1303 -12.4747 -12.4747 -12.4673 -12.4673 -12.4284 -12.4284 -12.4121 -12.4121 -12.1233 -12.1233 -12.1194 -12.1194 -12.0849 -12.0849 -12.0755 -12.0755 -12.0404 -12.0404 -12.0317 -12.0317 -12.0059 -12.0059 -12.0031 -12.0031 1.4496 1.4496 2.1131 2.1131 3.1295 3.1295 3.3062 3.3062 3.7170 3.7170 3.7409 3.7409 3.7664 3.7664 3.8617 3.8617 3.8760 3.8760 3.9420 3.9420 4.4839 4.4839 4.5933 4.5933 4.8393 4.8393 4.9475 4.9475 5.0524 5.0524 5.1007 5.1007 5.1495 5.1495 5.2738 5.2738 5.3159 5.3159 5.3351 5.3351 5.3859 5.3859 5.4808 5.4808 5.6786 5.6786 5.7600 5.7600 6.3089 6.3089 7.2437 7.2437 7.8366 7.8366 8.4010 8.4010 9.2772 9.2772 9.4772 9.4772 9.8801 9.8801 10.1053 10.1053 10.3782 10.3782 10.4957 10.4957 11.2103 11.2103 11.2764 11.2764 11.5510 11.5510 11.7177 11.7177 12.1595 12.1595 12.3554 12.3554 12.3788 12.3788 12.4482 12.4483 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 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2060-0.0000 ( 9058 PWs) bands (ev): -31.1475 -31.1475 -31.1435 -31.1435 -31.1346 -31.1346 -31.1309 -31.1309 -12.4732 -12.4732 -12.4654 -12.4654 -12.4288 -12.4288 -12.4123 -12.4123 -12.1214 -12.1214 -12.1190 -12.1190 -12.0729 -12.0729 -12.0636 -12.0636 -12.0436 -12.0436 -12.0315 -12.0315 -12.0205 -12.0205 -12.0151 -12.0151 1.4740 1.4740 2.1535 2.1535 3.1939 3.1939 3.3448 3.3448 3.6817 3.6817 3.7043 3.7043 3.7722 3.7722 3.8381 3.8381 3.8726 3.8726 3.9959 3.9959 4.4195 4.4195 4.6052 4.6052 4.7095 4.7095 4.9265 4.9265 4.9708 4.9708 5.0261 5.0261 5.1685 5.1685 5.2613 5.2613 5.3564 5.3564 5.4292 5.4292 5.5133 5.5133 5.5554 5.5554 5.6002 5.6002 5.8153 5.8153 6.1251 6.1251 6.3718 6.3718 8.1111 8.1111 9.0950 9.0950 9.3790 9.3790 9.4839 9.4839 9.9946 9.9946 10.5344 10.5344 10.8265 10.8265 11.1126 11.1126 11.3122 11.3122 11.4117 11.4117 11.5889 11.5889 11.8814 11.8814 11.9329 11.9329 11.9986 11.9986 12.3437 12.3437 12.4728 12.4728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2060 0.1926 ( 9078 PWs) bands (ev): -31.1467 -31.1467 -31.1447 -31.1447 -31.1335 -31.1335 -31.1317 -31.1317 -12.4707 -12.4707 -12.4666 -12.4666 -12.4252 -12.4252 -12.4168 -12.4168 -12.1196 -12.1196 -12.1182 -12.1182 -12.0717 -12.0717 -12.0666 -12.0666 -12.0422 -12.0422 -12.0363 -12.0363 -12.0181 -12.0181 -12.0158 -12.0158 1.6887 1.6887 2.0817 2.0817 3.0759 3.0759 3.2439 3.2439 3.6989 3.6989 3.7187 3.7187 3.7712 3.7712 3.8179 3.8179 3.8921 3.8921 3.9807 3.9807 4.1337 4.1337 4.2703 4.2703 4.9068 4.9068 4.9484 4.9484 5.0047 5.0047 5.0516 5.0516 5.2065 5.2065 5.2492 5.2492 5.3147 5.3147 5.3380 5.3380 5.4282 5.4282 5.4733 5.4733 5.6030 5.6030 5.6810 5.6810 6.8387 6.8387 7.5926 7.5926 7.9995 7.9995 8.7923 8.7923 9.3658 9.3658 9.5186 9.5186 9.6419 9.6419 9.7998 9.7998 10.6025 10.6025 10.8753 10.8753 11.0738 11.0738 11.2857 11.2857 11.4713 11.4713 11.5419 11.5419 12.0215 12.0215 12.1550 12.1550 12.2803 12.2803 12.3251 12.3251 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 0.9996 0.9996 0.0241 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9054 PWs) bands (ev): -31.1479 -31.1479 -31.1401 -31.1401 -31.1374 -31.1374 -31.1300 -31.1300 -12.4754 -12.4754 -12.4589 -12.4589 -12.4435 -12.4435 -12.4134 -12.4134 -12.1230 -12.1230 -12.1218 -12.1218 -12.0826 -12.0826 -12.0780 -12.0780 -12.0457 -12.0457 -12.0387 -12.0387 -12.0059 -12.0059 -12.0035 -12.0035 1.4873 1.4873 2.7753 2.7753 3.1101 3.1101 3.3372 3.3372 3.6904 3.6904 3.7342 3.7342 3.8151 3.8151 3.8997 3.8997 3.9144 3.9144 4.0816 4.0816 4.3667 4.3667 4.6277 4.6277 4.8834 4.8834 4.9335 4.9335 5.0609 5.0609 5.1523 5.1523 5.2083 5.2083 5.3171 5.3171 5.3562 5.3562 5.3861 5.3861 5.4306 5.4306 5.5396 5.5396 5.6304 5.6304 5.7767 5.7767 6.7964 6.7964 6.8267 6.8267 7.5361 7.5361 7.8502 7.8502 8.2093 8.2093 8.7263 8.7263 9.3235 9.3235 9.5405 9.5405 9.7750 9.7750 10.8077 10.8077 11.1824 11.1824 11.3996 11.3996 11.6279 11.6279 11.8704 11.8704 12.3265 12.3265 12.4381 12.4381 12.4725 12.4725 12.9318 12.9318 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 0.1325 0.1325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1926 ( 9074 PWs) bands (ev): -31.1467 -31.1467 -31.1434 -31.1434 -31.1342 -31.1342 -31.1311 -31.1311 -12.4726 -12.4726 -12.4653 -12.4653 -12.4339 -12.4339 -12.4197 -12.4197 -12.1217 -12.1217 -12.1200 -12.1200 -12.0837 -12.0837 -12.0810 -12.0810 -12.0444 -12.0444 -12.0394 -12.0394 -12.0055 -12.0055 -12.0039 -12.0039 1.7304 1.7304 2.3347 2.3347 3.2004 3.2004 3.3330 3.3330 3.7343 3.7343 3.7740 3.7740 3.8133 3.8133 3.8608 3.8608 3.9087 3.9087 3.9741 3.9741 4.4958 4.4958 4.6304 4.6304 4.8469 4.8469 4.9672 4.9672 5.0990 5.0990 5.1367 5.1367 5.1995 5.1995 5.2869 5.2869 5.3182 5.3182 5.3568 5.3568 5.4183 5.4183 5.4733 5.4733 5.6204 5.6204 5.7212 5.7212 6.6295 6.6295 7.3683 7.3683 7.6603 7.6603 8.0525 8.0525 8.3670 8.3670 8.5926 8.5926 9.3349 9.3349 9.5928 9.5928 9.8811 9.8811 10.4453 10.4453 10.8869 10.8869 11.1337 11.1337 11.6735 11.6735 11.8873 11.8873 11.9927 11.9927 12.3694 12.3694 12.5219 12.5219 12.7682 12.7683 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 0.0001 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 0.0000 0.0000 k = 0.2000 0.2060-0.0000 ( 9073 PWs) bands (ev): -31.1460 -31.1460 -31.1421 -31.1421 -31.1356 -31.1356 -31.1318 -31.1318 -12.4708 -12.4708 -12.4625 -12.4625 -12.4348 -12.4348 -12.4200 -12.4200 -12.1197 -12.1197 -12.1172 -12.1172 -12.0749 -12.0749 -12.0730 -12.0730 -12.0424 -12.0424 -12.0384 -12.0384 -12.0207 -12.0207 -12.0172 -12.0172 1.7519 1.7519 2.3683 2.3683 3.2511 3.2511 3.4324 3.4324 3.6957 3.6957 3.7221 3.7221 3.8124 3.8124 3.8887 3.8887 3.9102 3.9102 4.0020 4.0020 4.3055 4.3055 4.6349 4.6349 4.7572 4.7572 4.9448 4.9448 5.0239 5.0239 5.1155 5.1155 5.2067 5.2067 5.2844 5.2844 5.3195 5.3195 5.3805 5.3805 5.4987 5.4987 5.5407 5.5407 5.6181 5.6181 5.7369 5.7369 6.4407 6.4407 6.6184 6.6184 8.0060 8.0060 8.1949 8.1949 8.6770 8.6770 9.2858 9.2858 9.4462 9.4462 9.7555 9.7555 10.0880 10.0880 10.3252 10.3252 10.7863 10.7863 11.1796 11.1796 11.6030 11.6030 11.6787 11.6787 11.9404 11.9404 12.0327 12.0327 12.6727 12.6727 13.1142 13.1144 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 0.3908 0.3908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2060 0.1926 ( 9070 PWs) bands (ev): -31.1452 -31.1452 -31.1433 -31.1433 -31.1344 -31.1344 -31.1326 -31.1326 -12.4685 -12.4685 -12.4643 -12.4643 -12.4314 -12.4314 -12.4239 -12.4239 -12.1183 -12.1183 -12.1169 -12.1169 -12.0748 -12.0748 -12.0738 -12.0738 -12.0434 -12.0434 -12.0398 -12.0398 -12.0193 -12.0193 -12.0172 -12.0172 1.9457 1.9457 2.2967 2.2967 3.1750 3.1750 3.3181 3.3181 3.7189 3.7189 3.7438 3.7438 3.8119 3.8119 3.8620 3.8620 3.9152 3.9152 3.9726 3.9726 4.1907 4.1907 4.3791 4.3791 4.8637 4.8637 4.9491 4.9491 5.0608 5.0608 5.1068 5.1068 5.2105 5.2105 5.2453 5.2453 5.3301 5.3301 5.3844 5.3844 5.4423 5.4423 5.5321 5.5321 5.6145 5.6145 5.7020 5.7020 6.8281 6.8281 7.3219 7.3219 7.7627 7.7627 8.1896 8.1896 8.8787 8.8787 9.0373 9.0373 9.1932 9.1932 9.5926 9.5926 9.9678 9.9678 10.4545 10.4545 10.6818 10.6818 11.2397 11.2397 11.5480 11.5480 11.7416 11.7416 11.8016 11.8016 12.1672 12.1672 12.4878 12.4878 12.7830 12.7831 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 ( 9046 PWs) bands (ev): -31.1442 -31.1442 -31.1402 -31.1402 -31.1366 -31.1366 -31.1328 -31.1328 -12.4678 -12.4678 -12.4557 -12.4557 -12.4495 -12.4495 -12.4325 -12.4325 -12.1218 -12.1218 -12.1158 -12.1158 -12.0884 -12.0884 -12.0811 -12.0811 -12.0540 -12.0540 -12.0520 -12.0520 -12.0058 -12.0058 -12.0047 -12.0047 2.2622 2.2622 2.9717 2.9717 3.2012 3.2012 3.2854 3.2854 3.6968 3.6968 3.7482 3.7482 3.8975 3.8975 3.9401 3.9401 3.9892 3.9892 4.0665 4.0665 4.4637 4.4637 4.7505 4.7505 4.8288 4.8288 4.9601 4.9601 5.1709 5.1709 5.2529 5.2529 5.2819 5.2819 5.3702 5.3702 5.4098 5.4098 5.4346 5.4346 5.4910 5.4910 5.5561 5.5561 5.6366 5.6366 5.6936 5.6936 6.6649 6.6649 6.8526 6.8526 6.9985 6.9985 7.6136 7.6136 7.8552 7.8552 8.3077 8.3077 8.8104 8.8104 9.0522 9.0522 9.2796 9.2796 9.7673 9.7673 10.0175 10.0175 10.5288 10.5288 11.4446 11.4446 11.7560 11.7560 12.0020 12.0020 12.5130 12.5130 12.8469 12.8469 13.1041 13.1041 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 0.2114 0.2114 0.0000 0.0000 0.0000 0.0000 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 0.1926 ( 9078 PWs) bands (ev): -31.1435 -31.1435 -31.1417 -31.1417 -31.1352 -31.1352 -31.1335 -31.1335 -12.4660 -12.4660 -12.4608 -12.4608 -12.4438 -12.4438 -12.4361 -12.4361 -12.1182 -12.1182 -12.1147 -12.1147 -12.0919 -12.0919 -12.0880 -12.0880 -12.0514 -12.0514 -12.0484 -12.0484 -12.0056 -12.0056 -12.0046 -12.0046 2.4135 2.4135 2.7447 2.7447 3.2422 3.2422 3.2801 3.2801 3.7452 3.7452 3.7813 3.7813 3.9104 3.9104 3.9448 3.9448 3.9825 3.9825 4.1460 4.1460 4.4518 4.4518 4.7044 4.7044 4.8153 4.8153 4.8714 4.8714 5.1917 5.1917 5.2352 5.2352 5.2684 5.2684 5.3048 5.3048 5.3614 5.3614 5.4688 5.4688 5.5340 5.5340 5.5767 5.5767 5.6051 5.6051 5.7099 5.7099 6.4098 6.4098 6.5768 6.5768 7.3666 7.3666 7.6850 7.6850 7.8609 7.8609 8.4556 8.4556 8.7407 8.7407 8.9061 8.9061 9.7542 9.7542 10.1024 10.1024 10.1620 10.1620 10.4156 10.4156 11.3781 11.3781 11.5224 11.5224 12.0509 12.0509 12.4005 12.4006 12.5392 12.5392 12.9331 12.9332 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 0.4139 0.4139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2060-0.0000 ( 9078 PWs) bands (ev): -31.1423 -31.1423 -31.1385 -31.1385 -31.1383 -31.1383 -31.1346 -31.1346 -12.4627 -12.4627 -12.4536 -12.4536 -12.4487 -12.4487 -12.4375 -12.4375 -12.1138 -12.1138 -12.1076 -12.1076 -12.0919 -12.0919 -12.0841 -12.0841 -12.0468 -12.0468 -12.0429 -12.0429 -12.0213 -12.0213 -12.0192 -12.0192 2.4585 2.4585 2.8834 2.8834 3.1003 3.1003 3.3425 3.3425 3.7393 3.7393 3.7925 3.7925 3.8456 3.8456 3.9196 3.9196 4.0013 4.0013 4.1108 4.1108 4.2635 4.2635 4.6537 4.6537 4.8179 4.8179 5.0060 5.0060 5.0965 5.0965 5.1698 5.1698 5.2789 5.2789 5.3515 5.3515 5.3874 5.3874 5.4409 5.4409 5.5040 5.5040 5.5298 5.5298 5.6438 5.6438 5.6720 5.6720 6.6325 6.6325 6.9321 6.9321 7.2426 7.2426 7.5112 7.5112 7.8876 7.8876 8.5634 8.5634 8.7090 8.7090 9.2259 9.2259 9.3824 9.3824 9.9498 9.9498 10.1055 10.1055 10.6643 10.6643 11.4839 11.4839 11.6052 11.6052 11.6465 11.6465 11.9324 11.9324 13.1711 13.1711 13.2783 13.2784 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 = 0.4000 0.2060 0.1926 ( 9081 PWs) bands (ev): -31.1418 -31.1418 -31.1404 -31.1404 -31.1365 -31.1365 -31.1351 -31.1351 -12.4613 -12.4613 -12.4574 -12.4574 -12.4449 -12.4449 -12.4398 -12.4398 -12.1127 -12.1127 -12.1100 -12.1100 -12.0893 -12.0893 -12.0857 -12.0857 -12.0464 -12.0464 -12.0437 -12.0437 -12.0201 -12.0201 -12.0189 -12.0189 2.5657 2.5657 2.7782 2.7782 3.1303 3.1303 3.2438 3.2438 3.7780 3.7780 3.8026 3.8026 3.8679 3.8679 3.8932 3.8932 4.0361 4.0361 4.1595 4.1595 4.3905 4.3905 4.6189 4.6189 4.8170 4.8170 4.9237 4.9237 5.0968 5.0968 5.1182 5.1182 5.3009 5.3009 5.3470 5.3470 5.4314 5.4314 5.4819 5.4819 5.5381 5.5381 5.5912 5.5912 5.6557 5.6557 5.7114 5.7114 6.2274 6.2274 6.5440 6.5440 6.9118 6.9118 7.3013 7.3013 8.3739 8.3739 8.9802 8.9802 9.1693 9.1693 9.3061 9.3061 9.6365 9.6365 10.0292 10.0292 10.4060 10.4060 10.6610 10.6610 11.4216 11.4216 11.5026 11.5026 11.6404 11.6404 11.7308 11.7308 13.0315 13.0316 13.2134 13.2139 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.7494 ev ! total energy = -661.47597528 Ry Harris-Foulkes estimate = -661.47597528 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -128.94621688 Ry hartree contribution = 122.33441686 Ry xc contribution = -185.93606137 Ry ewald contribution = -468.92777182 Ry smearing contrib. (-TS) = -0.00034206 Ry convergence has been achieved in 11 iterations Writing output data file CaAlAu.save init_run : 3.09s CPU 3.35s WALL ( 1 calls) electrons : 98.53s CPU 104.04s WALL ( 1 calls) Called by init_run: wfcinit : 2.23s CPU 2.27s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 83.83s CPU 85.37s WALL ( 11 calls) sum_band : 10.91s CPU 12.92s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.13s WALL ( 12 calls) newd : 3.75s CPU 5.85s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.26s WALL ( 276 calls) cegterg : 79.30s CPU 80.69s WALL ( 133 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.90s WALL ( 132 calls) addusdens : 2.63s CPU 4.60s WALL ( 11 calls) Called by *egterg: h_psi : 38.08s CPU 38.54s WALL ( 987 calls) s_psi : 6.99s CPU 6.92s WALL ( 987 calls) g_psi : 0.11s CPU 0.11s WALL ( 842 calls) cdiaghg : 25.64s CPU 25.86s WALL ( 975 calls) cegterg:over : 3.74s CPU 3.88s WALL ( 842 calls) cegterg:upda : 3.80s CPU 3.85s WALL ( 842 calls) cegterg:last : 1.21s CPU 1.20s WALL ( 145 calls) cdiaghg:chol : 1.63s CPU 1.59s WALL ( 975 calls) cdiaghg:inve : 1.24s CPU 1.21s WALL ( 975 calls) cdiaghg:para : 1.96s CPU 2.24s WALL ( 1950 calls) Called by h_psi: h_psi:vloc : 26.04s CPU 26.38s WALL ( 987 calls) h_psi:vnl : 11.91s CPU 12.02s WALL ( 987 calls) add_vuspsi : 6.57s CPU 6.65s WALL ( 987 calls) General routines calbec : 6.90s CPU 6.93s WALL ( 1119 calls) fft : 0.30s CPU 0.32s WALL ( 356 calls) ffts : 0.04s CPU 0.02s WALL ( 92 calls) fftw : 26.77s CPU 27.27s WALL ( 232612 calls) interpolate : 0.09s CPU 0.10s WALL ( 92 calls) Parallel routines fft_scatter : 9.97s CPU 10.14s WALL ( 233060 calls) PWSCF : 1m46.17s CPU 1m53.89s WALL This run was terminated on: 19:17: 6 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=