Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:35 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 110 48 13 7066 2012 293 Max 111 49 14 7071 2026 300 Sum 3991 1731 477 254497 72745 10609 bravais-lattice index = 14 lattice parameter (alat) = 8.5831 a.u. unit-cell volume = 1726.0061 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 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)= 8.583135 celldm(2)= 1.603258 celldm(3)= 1.702554 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 1.603258 0.000000 ) a(3) = ( 0.000000 0.000000 1.702554 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.623730 -0.000000 ) b(3) = ( 0.000000 0.000000 0.587353 ) PseudoPot. # 1 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 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. # 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 Ga 13.00 69.72300 Ga( 1.00) Ca 10.00 40.07800 Ca( 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 ) ( 0.8016292 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8512770 ) 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 ) ( 0.8016292 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8512770 ) 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 ) ( 0.8016292 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8512770 ) 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 ) ( 0.8016292 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8512770 ) 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 0.1957843), wk = 0.0444444 k( 3) = ( 0.0000000 0.2079099 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2079099 0.1957843), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1957843), wk = 0.0888889 k( 7) = ( 0.2000000 0.2079099 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2079099 0.1957843), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1957843), wk = 0.0888889 k( 11) = ( 0.4000000 0.2079099 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2079099 0.1957843), 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: 254497 G-vectors FFT dimensions: ( 60, 96, 96) Smooth grid: 72745 G-vectors FFT dimensions: ( 40, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 512, 164) NL pseudopotentials 1.59 Mb ( 256, 408) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.05 Mb ( 7071) G-vector shells 0.03 Mb ( 3553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.12 Mb ( 512, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 135.96930, renormalised to 136.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 59.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.75E-04, avg # of iterations = 4.8 total cpu time spent up to now is 33.6 secs total energy = -1324.69588143 Ry Harris-Foulkes estimate = -1325.62675392 Ry estimated scf accuracy < 1.20821286 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 5.3 total cpu time spent up to now is 48.8 secs total energy = -1325.01101415 Ry Harris-Foulkes estimate = -1325.98348168 Ry estimated scf accuracy < 2.03080684 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 2.4 total cpu time spent up to now is 57.9 secs total energy = -1325.31944955 Ry Harris-Foulkes estimate = -1325.33235092 Ry estimated scf accuracy < 0.02726096 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 6.8 total cpu time spent up to now is 79.1 secs total energy = -1325.36252844 Ry Harris-Foulkes estimate = -1325.36754493 Ry estimated scf accuracy < 0.01563127 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 1.8 total cpu time spent up to now is 86.8 secs total energy = -1325.36141302 Ry Harris-Foulkes estimate = -1325.36339955 Ry estimated scf accuracy < 0.00439794 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 5.4 total cpu time spent up to now is 102.6 secs total energy = -1325.36289217 Ry Harris-Foulkes estimate = -1325.36299523 Ry estimated scf accuracy < 0.00029294 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 3.5 total cpu time spent up to now is 112.0 secs total energy = -1325.36290808 Ry Harris-Foulkes estimate = -1325.36293672 Ry estimated scf accuracy < 0.00004461 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 4.7 total cpu time spent up to now is 125.3 secs total energy = -1325.36292487 Ry Harris-Foulkes estimate = -1325.36294042 Ry estimated scf accuracy < 0.00003402 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 2.2 total cpu time spent up to now is 134.0 secs total energy = -1325.36293021 Ry Harris-Foulkes estimate = -1325.36293045 Ry estimated scf accuracy < 0.00000051 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-10, avg # of iterations = 5.0 total cpu time spent up to now is 150.3 secs total energy = -1325.36293134 Ry Harris-Foulkes estimate = -1325.36293148 Ry estimated scf accuracy < 0.00000038 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 1.1 total cpu time spent up to now is 157.7 secs total energy = -1325.36293133 Ry Harris-Foulkes estimate = -1325.36293136 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-11, avg # of iterations = 4.3 total cpu time spent up to now is 169.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9109 PWs) bands (ev): -30.3337 -30.3337 -30.3269 -30.3269 -30.3240 -30.3240 -30.3177 -30.3177 -11.6475 -11.6475 -11.6275 -11.6275 -11.6236 -11.6236 -11.5881 -11.5881 -11.2926 -11.2926 -11.2792 -11.2792 -11.2748 -11.2748 -11.2504 -11.2504 -11.2283 -11.2283 -11.2145 -11.2145 -11.1894 -11.1894 -11.1862 -11.1862 -4.2583 -4.2583 -4.2525 -4.2525 -4.2508 -4.2508 -4.2479 -4.2479 -4.2400 -4.2400 -4.2397 -4.2397 -4.2337 -4.2337 -4.2284 -4.2284 -3.8077 -3.8077 -3.8049 -3.8049 -3.8016 -3.8016 -3.7996 -3.7996 -3.7914 -3.7914 -3.7872 -3.7872 -3.7809 -3.7809 -3.7808 -3.7808 -3.7743 -3.7743 -3.7735 -3.7735 -3.7692 -3.7692 -3.7665 -3.7665 1.6678 1.6678 3.0650 3.0650 3.2457 3.2457 3.6765 3.6765 4.6962 4.6962 4.7776 4.7776 4.9182 4.9182 4.9971 4.9971 5.0694 5.0694 5.2357 5.2357 5.3257 5.3257 5.5698 5.5698 5.8098 5.8098 5.9123 5.9123 6.0462 6.0462 6.1164 6.1164 6.2982 6.2982 6.4005 6.4005 6.4922 6.4922 6.5425 6.5425 6.6116 6.6116 6.6305 6.6305 6.6770 6.6770 7.0174 7.0174 7.3886 7.3886 7.6781 7.6781 7.9483 7.9483 9.5416 9.5416 9.8776 9.8776 10.1278 10.1278 10.4982 10.4982 10.9145 10.9145 11.5505 11.5505 11.9604 11.9604 12.2534 12.2534 12.6537 12.6537 13.1890 13.1890 13.4487 13.4487 13.4516 13.4516 13.5399 13.5399 13.7012 13.7013 13.7833 13.7833 13.8112 13.8112 14.0426 14.0426 14.0555 14.0555 14.2042 14.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9082 0.9082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1958 ( 9090 PWs) bands (ev): -30.3326 -30.3326 -30.3297 -30.3297 -30.3214 -30.3214 -30.3187 -30.3187 -11.6446 -11.6446 -11.6372 -11.6372 -11.6098 -11.6098 -11.5946 -11.5946 -11.2894 -11.2894 -11.2832 -11.2832 -11.2676 -11.2676 -11.2556 -11.2556 -11.2258 -11.2258 -11.2186 -11.2186 -11.1886 -11.1886 -11.1870 -11.1870 -4.2573 -4.2573 -4.2545 -4.2545 -4.2501 -4.2501 -4.2486 -4.2486 -4.2381 -4.2381 -4.2367 -4.2367 -4.2347 -4.2347 -4.2309 -4.2309 -3.8070 -3.8070 -3.8045 -3.8045 -3.8026 -3.8026 -3.7999 -3.7999 -3.7905 -3.7905 -3.7886 -3.7886 -3.7796 -3.7796 -3.7775 -3.7775 -3.7763 -3.7763 -3.7723 -3.7723 -3.7706 -3.7706 -3.7680 -3.7680 1.9332 1.9332 2.5960 2.5960 3.3718 3.3718 3.6060 3.6060 4.7655 4.7655 4.7956 4.7956 4.8691 4.8691 4.9457 4.9457 5.0032 5.0032 5.0586 5.0586 5.4610 5.4610 5.5039 5.5039 5.9661 5.9661 5.9863 5.9863 6.0695 6.0695 6.1347 6.1347 6.3043 6.3043 6.3839 6.3839 6.4030 6.4030 6.4690 6.4690 6.5260 6.5260 6.5653 6.5653 6.8580 6.8580 6.9891 6.9891 7.2342 7.2342 8.2954 8.2954 8.5915 8.5915 9.1115 9.1115 10.0517 10.0517 10.3635 10.3635 10.7473 10.7473 10.8870 10.8870 11.1775 11.1775 11.3675 11.3675 12.0951 12.0951 12.1660 12.1660 12.4889 12.4889 12.5899 12.5899 13.5017 13.5017 13.5999 13.5999 13.6295 13.6295 13.6925 13.6925 13.7668 13.7668 13.8366 13.8366 14.2182 14.2182 14.2414 14.2414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079-0.0000 ( 9082 PWs) bands (ev): -30.3313 -30.3313 -30.3264 -30.3264 -30.3246 -30.3246 -30.3200 -30.3200 -11.6399 -11.6399 -11.6285 -11.6285 -11.6152 -11.6152 -11.5961 -11.5961 -11.2819 -11.2819 -11.2788 -11.2788 -11.2550 -11.2550 -11.2478 -11.2478 -11.2246 -11.2246 -11.2213 -11.2213 -11.2077 -11.2077 -11.2061 -11.2061 -4.2574 -4.2574 -4.2550 -4.2550 -4.2487 -4.2487 -4.2477 -4.2477 -4.2400 -4.2400 -4.2399 -4.2399 -4.2323 -4.2323 -4.2296 -4.2296 -3.8066 -3.8066 -3.8048 -3.8048 -3.8017 -3.8017 -3.8004 -3.8004 -3.7907 -3.7907 -3.7886 -3.7886 -3.7809 -3.7809 -3.7799 -3.7799 -3.7737 -3.7737 -3.7716 -3.7716 -3.7699 -3.7699 -3.7676 -3.7676 1.9405 1.9405 2.5863 2.5863 3.4904 3.4904 3.6639 3.6639 4.7199 4.7199 4.7625 4.7625 4.9094 4.9094 4.9681 4.9681 5.0038 5.0038 5.0842 5.0842 5.3979 5.3979 5.5536 5.5536 5.7546 5.7546 5.9293 5.9293 5.9845 5.9845 6.0298 6.0298 6.2996 6.2996 6.3818 6.3818 6.4524 6.4524 6.5465 6.5465 6.5949 6.5949 6.6129 6.6129 6.7496 6.7496 6.9693 6.9693 7.0924 7.0924 7.2937 7.2937 9.0892 9.0892 9.9815 9.9815 10.1777 10.1777 10.4236 10.4236 10.9668 10.9668 11.5292 11.5292 11.7578 11.7578 11.9817 11.9817 12.2592 12.2592 12.3331 12.3331 12.5149 12.5149 12.6299 12.6299 12.8102 12.8102 12.8897 12.8897 13.2954 13.2954 13.5142 13.5142 13.6032 13.6032 13.8994 13.8994 14.2980 14.2980 14.3349 14.3349 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079 0.1958 ( 9104 PWs) bands (ev): -30.3305 -30.3305 -30.3284 -30.3284 -30.3227 -30.3227 -30.3208 -30.3208 -11.6372 -11.6372 -11.6318 -11.6318 -11.6099 -11.6099 -11.6005 -11.6005 -11.2794 -11.2794 -11.2774 -11.2774 -11.2544 -11.2544 -11.2499 -11.2499 -11.2261 -11.2261 -11.2238 -11.2238 -11.2069 -11.2069 -11.2063 -11.2063 -4.2566 -4.2566 -4.2552 -4.2552 -4.2495 -4.2495 -4.2488 -4.2488 -4.2381 -4.2381 -4.2375 -4.2375 -4.2334 -4.2334 -4.2316 -4.2316 -3.8058 -3.8058 -3.8045 -3.8045 -3.8023 -3.8023 -3.8009 -3.8009 -3.7902 -3.7902 -3.7891 -3.7891 -3.7793 -3.7793 -3.7784 -3.7784 -3.7746 -3.7746 -3.7730 -3.7730 -3.7701 -3.7701 -3.7686 -3.7686 2.1626 2.1626 2.5582 2.5582 3.3056 3.3056 3.5002 3.5002 4.7628 4.7628 4.7839 4.7839 4.8524 4.8524 4.8976 4.8976 5.0216 5.0216 5.0844 5.0844 5.1950 5.1950 5.2845 5.2845 5.9523 5.9523 5.9733 5.9733 6.0086 6.0086 6.0656 6.0656 6.3312 6.3312 6.3743 6.3743 6.3992 6.3992 6.4278 6.4278 6.5503 6.5503 6.6295 6.6295 6.7282 6.7282 6.8341 6.8341 7.8017 7.8017 8.4853 8.4853 9.1288 9.1288 9.5280 9.5280 10.2137 10.2137 10.4196 10.4196 10.4966 10.4966 10.5521 10.5521 11.4713 11.4713 11.8637 11.8637 12.0259 12.0259 12.2112 12.2112 12.2821 12.2821 12.5432 12.5432 12.9697 12.9697 13.1550 13.1550 13.4881 13.4881 13.5862 13.5862 14.0442 14.0442 14.2380 14.2380 14.2770 14.2770 14.3679 14.3679 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 0.9997 0.9997 0.9174 0.9174 0.1585 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9069 PWs) bands (ev): -30.3328 -30.3328 -30.3273 -30.3273 -30.3232 -30.3232 -30.3181 -30.3181 -11.6463 -11.6463 -11.6300 -11.6300 -11.6222 -11.6222 -11.5938 -11.5938 -11.2904 -11.2904 -11.2868 -11.2868 -11.2665 -11.2665 -11.2534 -11.2534 -11.2337 -11.2337 -11.2233 -11.2233 -11.1891 -11.1891 -11.1873 -11.1873 -4.2569 -4.2569 -4.2522 -4.2522 -4.2508 -4.2508 -4.2479 -4.2479 -4.2414 -4.2414 -4.2390 -4.2390 -4.2355 -4.2355 -4.2310 -4.2310 -3.8068 -3.8068 -3.8044 -3.8044 -3.8014 -3.8014 -3.7988 -3.7988 -3.7921 -3.7921 -3.7880 -3.7880 -3.7825 -3.7825 -3.7789 -3.7789 -3.7773 -3.7773 -3.7732 -3.7732 -3.7702 -3.7702 -3.7692 -3.7692 1.9674 1.9674 3.2409 3.2409 3.3727 3.3727 3.7122 3.7122 4.7569 4.7569 4.8136 4.8136 4.9041 4.9041 4.9977 4.9977 5.0484 5.0484 5.1498 5.1498 5.3732 5.3732 5.7028 5.7028 5.8942 5.8942 5.9677 5.9677 6.0336 6.0336 6.1852 6.1852 6.3546 6.3546 6.4156 6.4156 6.4423 6.4423 6.4860 6.4860 6.6008 6.6008 6.6480 6.6480 6.7489 6.7489 7.0241 7.0241 7.4809 7.4809 7.6641 7.6641 8.2868 8.2868 8.6072 8.6072 9.0440 9.0440 9.8144 9.8144 10.1206 10.1206 10.4981 10.4981 10.7940 10.7940 11.1861 11.1861 12.1544 12.1544 12.4601 12.4601 12.7337 12.7337 12.9904 12.9904 13.2418 13.2418 13.6707 13.6707 13.7120 13.7120 13.9911 13.9911 14.0219 14.0219 14.1236 14.1236 14.2317 14.2317 14.3822 14.3822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9091 0.9091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1958 ( 9092 PWs) bands (ev): -30.3318 -30.3318 -30.3294 -30.3294 -30.3213 -30.3213 -30.3190 -30.3190 -11.6438 -11.6438 -11.6373 -11.6373 -11.6121 -11.6121 -11.5994 -11.5994 -11.2884 -11.2884 -11.2860 -11.2860 -11.2655 -11.2655 -11.2583 -11.2583 -11.2308 -11.2308 -11.2254 -11.2254 -11.1887 -11.1887 -11.1877 -11.1877 -4.2563 -4.2563 -4.2533 -4.2533 -4.2502 -4.2502 -4.2487 -4.2487 -4.2396 -4.2396 -4.2377 -4.2377 -4.2361 -4.2361 -4.2330 -4.2330 -3.8064 -3.8064 -3.8042 -3.8042 -3.8013 -3.8013 -3.7998 -3.7998 -3.7913 -3.7913 -3.7891 -3.7891 -3.7812 -3.7812 -3.7788 -3.7788 -3.7766 -3.7766 -3.7730 -3.7730 -3.7717 -3.7717 -3.7696 -3.7696 2.2139 2.2139 2.8188 2.8188 3.4743 3.4743 3.6658 3.6658 4.8152 4.8152 4.8388 4.8388 4.8800 4.8800 4.9556 4.9556 5.0220 5.0220 5.0795 5.0795 5.4311 5.4311 5.5391 5.5391 5.9775 5.9775 6.0335 6.0335 6.0765 6.0765 6.1843 6.1843 6.3062 6.3062 6.4033 6.4033 6.4425 6.4425 6.4712 6.4712 6.5373 6.5373 6.5904 6.5904 6.8136 6.8136 6.9541 6.9541 7.4981 7.4981 8.3061 8.3061 8.4611 8.4611 8.7112 8.7112 9.1981 9.1981 9.4100 9.4100 10.1736 10.1736 10.5145 10.5145 10.6622 10.6622 11.2473 11.2473 11.6988 11.6988 12.0545 12.0545 12.5753 12.5753 12.9569 12.9569 13.2319 13.2319 13.5979 13.5979 13.7418 13.7418 13.8334 13.8334 14.0273 14.0273 14.2257 14.2257 14.3882 14.3882 14.5421 14.5421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7498 0.7498 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2079-0.0000 ( 9096 PWs) bands (ev): -30.3304 -30.3304 -30.3256 -30.3256 -30.3250 -30.3250 -30.3204 -30.3204 -11.6388 -11.6388 -11.6272 -11.6272 -11.6187 -11.6187 -11.6011 -11.6011 -11.2805 -11.2805 -11.2790 -11.2790 -11.2537 -11.2537 -11.2525 -11.2525 -11.2297 -11.2297 -11.2278 -11.2278 -11.2088 -11.2088 -11.2068 -11.2068 -4.2560 -4.2560 -4.2541 -4.2541 -4.2492 -4.2492 -4.2478 -4.2478 -4.2418 -4.2418 -4.2392 -4.2392 -4.2343 -4.2343 -4.2320 -4.2320 -3.8060 -3.8060 -3.8045 -3.8045 -3.8011 -3.8011 -3.7993 -3.7993 -3.7910 -3.7910 -3.7888 -3.7888 -3.7830 -3.7830 -3.7797 -3.7797 -3.7755 -3.7755 -3.7724 -3.7724 -3.7718 -3.7718 -3.7694 -3.7694 2.2195 2.2195 2.8046 2.8046 3.5873 3.5873 3.7591 3.7591 4.7561 4.7561 4.7834 4.7834 4.9073 4.9073 4.9839 4.9839 5.0348 5.0348 5.0826 5.0826 5.2400 5.2400 5.7342 5.7342 5.7875 5.7875 5.9403 5.9403 6.0259 6.0259 6.0910 6.0910 6.3159 6.3159 6.3871 6.3871 6.4393 6.4393 6.4841 6.4841 6.6215 6.6215 6.6753 6.6753 6.7763 6.7763 6.8883 6.8883 7.2406 7.2406 7.4550 7.4550 8.8283 8.8283 9.2240 9.2240 9.4786 9.4786 9.9634 9.9634 10.4404 10.4404 10.5585 10.5585 11.1010 11.1010 11.2538 11.2538 11.8004 11.8004 12.2949 12.2949 12.4507 12.4507 12.6951 12.6951 13.0645 13.0645 13.1748 13.1748 13.4911 13.4911 13.8936 13.8936 14.1346 14.1346 14.2380 14.2380 14.2570 14.2570 14.5444 14.5444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.1057 0.1057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079 0.1958 ( 9089 PWs) bands (ev): -30.3297 -30.3297 -30.3278 -30.3278 -30.3229 -30.3229 -30.3211 -30.3211 -11.6365 -11.6365 -11.6312 -11.6312 -11.6132 -11.6132 -11.6049 -11.6049 -11.2788 -11.2788 -11.2781 -11.2781 -11.2543 -11.2543 -11.2535 -11.2535 -11.2303 -11.2303 -11.2291 -11.2291 -11.2078 -11.2078 -11.2070 -11.2070 -4.2555 -4.2555 -4.2540 -4.2540 -4.2497 -4.2497 -4.2488 -4.2488 -4.2398 -4.2398 -4.2379 -4.2379 -4.2352 -4.2352 -4.2336 -4.2336 -3.8054 -3.8054 -3.8042 -3.8042 -3.8012 -3.8012 -3.8001 -3.8001 -3.7906 -3.7906 -3.7893 -3.7893 -3.7815 -3.7815 -3.7797 -3.7797 -3.7750 -3.7750 -3.7736 -3.7736 -3.7714 -3.7714 -3.7703 -3.7703 2.4222 2.4222 2.7769 2.7769 3.4413 3.4413 3.6063 3.6063 4.8007 4.8007 4.8140 4.8140 4.8772 4.8772 4.9255 4.9255 5.0121 5.0121 5.0651 5.0651 5.2226 5.2226 5.3770 5.3770 5.9516 5.9516 5.9858 5.9858 6.0581 6.0581 6.1043 6.1043 6.3195 6.3195 6.3617 6.3617 6.4080 6.4080 6.4799 6.4799 6.5944 6.5944 6.6724 6.6724 6.7665 6.7665 6.8644 6.8644 7.6798 7.6798 8.1228 8.1228 8.7250 8.7250 9.0858 9.0858 9.7174 9.7174 9.8635 9.8635 9.9646 9.9646 10.3919 10.3919 10.8967 10.8967 11.3451 11.3451 11.7884 11.7884 12.3165 12.3165 12.4010 12.4010 12.6731 12.6731 12.9488 12.9488 13.2257 13.2257 13.5163 13.5163 13.8426 13.8426 14.1224 14.1224 14.4109 14.4109 14.4542 14.4542 14.5965 14.5966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9098 PWs) bands (ev): -30.3307 -30.3307 -30.3286 -30.3286 -30.3213 -30.3213 -30.3194 -30.3194 -11.6428 -11.6428 -11.6365 -11.6365 -11.6172 -11.6172 -11.6065 -11.6065 -11.2904 -11.2904 -11.2888 -11.2888 -11.2583 -11.2583 -11.2551 -11.2551 -11.2446 -11.2446 -11.2399 -11.2399 -11.1893 -11.1893 -11.1888 -11.1888 -4.2535 -4.2535 -4.2514 -4.2514 -4.2510 -4.2510 -4.2492 -4.2492 -4.2415 -4.2415 -4.2398 -4.2398 -4.2385 -4.2385 -4.2364 -4.2364 -3.8044 -3.8044 -3.8030 -3.8030 -3.8014 -3.8014 -3.8000 -3.8000 -3.7919 -3.7919 -3.7871 -3.7871 -3.7855 -3.7855 -3.7829 -3.7829 -3.7770 -3.7770 -3.7750 -3.7750 -3.7725 -3.7725 -3.7715 -3.7715 2.7395 2.7395 3.4466 3.4466 3.6050 3.6050 3.6242 3.6242 4.8476 4.8476 4.8749 4.8749 4.9210 4.9210 5.0509 5.0509 5.0666 5.0666 5.1215 5.1215 5.4213 5.4213 5.7024 5.7024 5.9056 5.9056 5.9806 5.9806 6.1676 6.1676 6.3198 6.3198 6.3426 6.3426 6.3652 6.3652 6.5206 6.5206 6.5663 6.5663 6.6026 6.6026 6.6855 6.6855 6.7868 6.7868 6.9528 6.9528 7.4363 7.4363 7.6762 7.6762 7.7606 7.7606 8.1731 8.1731 8.8123 8.8123 9.1963 9.1963 9.4964 9.4964 9.9575 9.9575 10.1720 10.1720 10.5707 10.5707 10.8259 10.8259 11.4370 11.4370 12.8995 12.8995 12.9566 12.9566 13.1539 13.1539 13.5463 13.5463 13.9220 13.9220 14.0975 14.0975 14.1205 14.1205 14.1740 14.1740 14.3645 14.3645 14.5039 14.5039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0459 0.0459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1958 ( 9063 PWs) bands (ev): -30.3302 -30.3302 -30.3292 -30.3292 -30.3207 -30.3207 -30.3198 -30.3198 -11.6415 -11.6415 -11.6383 -11.6383 -11.6145 -11.6145 -11.6093 -11.6093 -11.2880 -11.2880 -11.2873 -11.2873 -11.2634 -11.2634 -11.2621 -11.2621 -11.2388 -11.2388 -11.2366 -11.2366 -11.1890 -11.1890 -11.1886 -11.1886 -4.2534 -4.2534 -4.2518 -4.2518 -4.2504 -4.2504 -4.2493 -4.2493 -4.2409 -4.2409 -4.2399 -4.2399 -4.2381 -4.2381 -4.2371 -4.2371 -3.8042 -3.8042 -3.8029 -3.8029 -3.8009 -3.8009 -3.8004 -3.8004 -3.7916 -3.7916 -3.7892 -3.7892 -3.7841 -3.7841 -3.7829 -3.7829 -3.7765 -3.7765 -3.7747 -3.7747 -3.7728 -3.7728 -3.7713 -3.7713 2.9009 2.9009 3.2454 3.2454 3.6087 3.6087 3.6382 3.6382 4.9032 4.9032 4.9147 4.9147 4.9601 4.9601 5.0400 5.0400 5.0560 5.0560 5.1656 5.1656 5.4161 5.4161 5.6216 5.6216 5.8132 5.8132 5.8666 5.8666 6.2290 6.2290 6.3003 6.3003 6.3338 6.3338 6.3812 6.3812 6.5007 6.5007 6.5666 6.5666 6.6154 6.6154 6.6701 6.6701 6.7604 6.7604 6.9192 6.9192 7.2756 7.2756 7.3887 7.3887 7.9167 7.9167 8.4697 8.4697 8.7135 8.7135 9.5436 9.5436 9.7460 9.7460 9.9161 9.9161 10.4577 10.4577 10.8489 10.8489 10.9253 10.9253 11.1795 11.1795 12.2970 12.2970 12.5333 12.5333 13.3517 13.3517 13.5467 13.5467 13.8782 13.8782 14.1233 14.1233 14.2221 14.2222 14.2458 14.2458 14.4061 14.4061 14.5247 14.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079-0.0000 ( 9099 PWs) bands (ev): -30.3284 -30.3284 -30.3263 -30.3263 -30.3237 -30.3237 -30.3217 -30.3217 -11.6348 -11.6348 -11.6274 -11.6274 -11.6218 -11.6218 -11.6123 -11.6123 -11.2794 -11.2794 -11.2751 -11.2751 -11.2604 -11.2604 -11.2531 -11.2531 -11.2404 -11.2404 -11.2364 -11.2364 -11.2094 -11.2094 -11.2085 -11.2085 -4.2530 -4.2530 -4.2518 -4.2518 -4.2505 -4.2505 -4.2490 -4.2490 -4.2418 -4.2418 -4.2394 -4.2394 -4.2383 -4.2383 -4.2369 -4.2369 -3.8039 -3.8039 -3.8029 -3.8029 -3.8013 -3.8013 -3.7998 -3.7998 -3.7907 -3.7907 -3.7876 -3.7876 -3.7848 -3.7848 -3.7834 -3.7834 -3.7781 -3.7781 -3.7750 -3.7750 -3.7728 -3.7728 -3.7714 -3.7714 2.9280 2.9280 3.3220 3.3220 3.5516 3.5516 3.7336 3.7336 4.8346 4.8346 4.8597 4.8597 4.9053 4.9053 5.0069 5.0069 5.0664 5.0664 5.1388 5.1388 5.2458 5.2458 5.6790 5.6790 5.8323 5.8323 6.0093 6.0093 6.0894 6.0894 6.1601 6.1601 6.3531 6.3531 6.4093 6.4093 6.4972 6.4972 6.5521 6.5521 6.6097 6.6097 6.7009 6.7009 6.7838 6.7838 6.8690 6.8690 7.3151 7.3151 7.6333 7.6333 7.9717 7.9717 8.3491 8.3491 8.6618 8.6618 9.4733 9.4733 9.6468 9.6468 10.1254 10.1254 10.4746 10.4746 10.9283 10.9283 11.0381 11.0381 11.7322 11.7322 12.5168 12.5168 12.6038 12.6038 12.7848 12.7848 12.9568 12.9568 13.9785 13.9785 14.1656 14.1656 14.5220 14.5220 14.5672 14.5672 14.6922 14.6922 14.7635 14.7638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9824 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079 0.1958 ( 9103 PWs) bands (ev): -30.3280 -30.3280 -30.3270 -30.3270 -30.3230 -30.3230 -30.3221 -30.3221 -11.6336 -11.6336 -11.6303 -11.6303 -11.6187 -11.6187 -11.6144 -11.6144 -11.2785 -11.2785 -11.2766 -11.2766 -11.2596 -11.2596 -11.2568 -11.2568 -11.2377 -11.2377 -11.2362 -11.2362 -11.2086 -11.2086 -11.2082 -11.2082 -4.2527 -4.2527 -4.2518 -4.2518 -4.2503 -4.2503 -4.2494 -4.2494 -4.2410 -4.2410 -4.2397 -4.2397 -4.2382 -4.2382 -4.2376 -4.2376 -3.8035 -3.8035 -3.8028 -3.8028 -3.8010 -3.8010 -3.8002 -3.8002 -3.7906 -3.7906 -3.7889 -3.7889 -3.7847 -3.7847 -3.7839 -3.7839 -3.7764 -3.7764 -3.7745 -3.7745 -3.7730 -3.7730 -3.7720 -3.7720 3.0488 3.0488 3.2652 3.2652 3.5436 3.5436 3.6433 3.6433 4.8821 4.8821 4.8986 4.8986 4.9315 4.9315 4.9858 4.9858 5.0780 5.0780 5.1801 5.1801 5.3403 5.3403 5.6122 5.6122 5.8031 5.8031 5.9014 5.9014 6.0963 6.0963 6.1317 6.1317 6.3543 6.3543 6.4350 6.4350 6.5009 6.5009 6.5859 6.5859 6.6557 6.6557 6.7057 6.7057 6.8079 6.8079 6.9049 6.9049 7.0868 7.0868 7.3310 7.3310 7.6093 7.6093 8.0023 8.0023 9.3434 9.3434 10.0248 10.0248 10.1099 10.1099 10.3934 10.3934 10.4909 10.4909 10.7860 10.7860 11.3644 11.3644 11.6524 11.6524 12.4028 12.4028 12.4443 12.4443 12.6761 12.6761 12.8568 12.8568 14.0062 14.0062 14.1211 14.1211 14.3599 14.3599 14.4587 14.4588 14.5319 14.5319 14.6452 14.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9444 0.9444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5294 ev ! total energy = -1325.36293136 Ry Harris-Foulkes estimate = -1325.36293136 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -508.04774649 Ry hartree contribution = 368.64448253 Ry xc contribution = -349.76256687 Ry ewald contribution = -836.19665390 Ry smearing contrib. (-TS) = -0.00044663 Ry convergence has been achieved in 12 iterations Writing output data file CaGaAu.save init_run : 3.62s CPU 3.99s WALL ( 1 calls) electrons : 153.47s CPU 161.69s WALL ( 1 calls) Called by init_run: wfcinit : 2.79s CPU 2.93s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 133.44s CPU 136.78s WALL ( 13 calls) sum_band : 15.89s CPU 18.50s WALL ( 13 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.15s CPU 0.14s WALL ( 13 calls) newd : 4.05s CPU 6.48s WALL ( 13 calls) mix_rho : 0.10s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.33s WALL ( 324 calls) cegterg : 128.18s CPU 131.33s WALL ( 156 calls) Called by sum_band: sum_band:bec : 2.38s CPU 2.36s WALL ( 156 calls) addusdens : 3.02s CPU 5.48s WALL ( 13 calls) Called by *egterg: h_psi : 55.09s CPU 55.87s WALL ( 835 calls) s_psi : 11.27s CPU 11.17s WALL ( 835 calls) g_psi : 0.11s CPU 0.15s WALL ( 667 calls) cdiaghg : 46.41s CPU 47.09s WALL ( 811 calls) cegterg:over : 6.44s CPU 6.55s WALL ( 667 calls) cegterg:upda : 6.14s CPU 6.14s WALL ( 667 calls) cegterg:last : 2.24s CPU 2.27s WALL ( 163 calls) cdiaghg:chol : 3.14s CPU 3.16s WALL ( 811 calls) cdiaghg:inve : 2.34s CPU 2.41s WALL ( 811 calls) cdiaghg:para : 4.47s CPU 4.50s WALL ( 1622 calls) Called by h_psi: h_psi:vloc : 37.89s CPU 38.42s WALL ( 835 calls) h_psi:vnl : 16.92s CPU 17.16s WALL ( 835 calls) add_vuspsi : 9.14s CPU 9.35s WALL ( 835 calls) General routines calbec : 10.41s CPU 10.48s WALL ( 991 calls) fft : 0.28s CPU 0.31s WALL ( 397 calls) ffts : 0.02s CPU 0.03s WALL ( 104 calls) fftw : 39.88s CPU 40.57s WALL ( 347060 calls) interpolate : 0.10s CPU 0.11s WALL ( 104 calls) Parallel routines fft_scatter : 14.88s CPU 15.08s WALL ( 347561 calls) PWSCF : 2m42.41s CPU 2m53.82s WALL This run was terminated on: 20: 9:29 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=