Program PWSCF v.5.1.1 starts on 7Oct2015 at 23: 1:33 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 10 3 1049 270 45 Max 26 11 4 1057 293 52 Sum 1201 499 151 50499 13547 2285 bravais-lattice index = 14 lattice parameter (alat) = 6.4175 a.u. unit-cell volume = 343.2029 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.417509 celldm(2)= 1.000000 celldm(3)= 1.499411 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.499411 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.666929 ) PseudoPot. # 1 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /home/autes/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 N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops. (no inversion) found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1333857), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2667714), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1333857), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2667714), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1333857), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2667714), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1333857), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2667714), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1333857), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2667714), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1333857), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2667714), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1333857), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2667714), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1333857), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2667714), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1333857), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2667714), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1333857), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2667714), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1333857), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2667714), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1333857), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2667714), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 50499 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 13547 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 28) NL pseudopotentials 0.04 Mb ( 37, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1052) G-vector shells 0.00 Mb ( 483) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 74, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 19.99984, renormalised to 20.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 205.9 secs per-process dynamical memory: 33.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 284.2 secs total energy = -117.66778243 Ry Harris-Foulkes estimate = -118.04985176 Ry estimated scf accuracy < 0.84639628 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-03, avg # of iterations = 1.5 total cpu time spent up to now is 286.8 secs total energy = -117.85760501 Ry Harris-Foulkes estimate = -117.87187608 Ry estimated scf accuracy < 0.04923340 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 2.9 total cpu time spent up to now is 289.2 secs total energy = -117.85703519 Ry Harris-Foulkes estimate = -117.86401045 Ry estimated scf accuracy < 0.01696853 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.48E-05, avg # of iterations = 2.0 total cpu time spent up to now is 291.2 secs total energy = -117.85902255 Ry Harris-Foulkes estimate = -117.85961759 Ry estimated scf accuracy < 0.00259776 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 3.4 total cpu time spent up to now is 334.2 secs total energy = -117.85907289 Ry Harris-Foulkes estimate = -117.85934793 Ry estimated scf accuracy < 0.00057460 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 3.3 total cpu time spent up to now is 586.0 secs total energy = -117.85927520 Ry Harris-Foulkes estimate = -117.85936793 Ry estimated scf accuracy < 0.00039890 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 1.0 total cpu time spent up to now is 750.2 secs total energy = -117.85924237 Ry Harris-Foulkes estimate = -117.85929555 Ry estimated scf accuracy < 0.00011102 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-07, avg # of iterations = 2.1 total cpu time spent up to now is 876.8 secs total energy = -117.85927347 Ry Harris-Foulkes estimate = -117.85927187 Ry estimated scf accuracy < 0.00000402 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 3.6 total cpu time spent up to now is 1027.7 secs total energy = -117.85927697 Ry Harris-Foulkes estimate = -117.85927550 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 2.8 total cpu time spent up to now is 1260.0 secs total energy = -117.85927740 Ry Harris-Foulkes estimate = -117.85927714 Ry estimated scf accuracy < 0.00000111 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1284.8 secs total energy = -117.85927810 Ry Harris-Foulkes estimate = -117.85927770 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1286.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1725 PWs) bands (ev): -12.7256 -12.7256 -4.1387 -4.1387 -1.8347 -1.8347 0.4451 0.4451 0.9567 0.9567 1.2407 1.2407 1.8112 1.8112 2.5930 2.5930 2.8211 2.8211 2.9425 2.9425 11.0546 11.0546 11.2983 11.2983 11.4337 11.4337 13.5820 13.5820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1334 ( 1700 PWs) bands (ev): -12.6859 -12.6859 -4.7702 -4.7702 -0.9744 -0.9744 0.3508 0.3508 0.7609 0.7609 1.0752 1.0752 1.7134 1.7134 2.8222 2.8222 3.0903 3.0903 3.4688 3.4688 10.4429 10.4429 10.7805 10.7805 10.8233 10.8233 13.3049 13.3049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2668 ( 1676 PWs) bands (ev): -12.6190 -12.6190 -5.4337 -5.4337 -0.0254 -0.0254 0.3058 0.3058 0.5039 0.5039 1.0117 1.0117 1.6602 1.6602 2.8239 2.8239 3.7980 3.7980 4.2316 4.2316 9.5775 9.5775 9.8316 9.8316 9.9198 9.9198 12.7665 12.7665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1685 PWs) bands (ev): -12.6967 -12.6954 -4.1285 -4.1129 -1.7904 -1.7475 0.4013 0.5973 0.8942 0.9304 1.1247 1.4103 1.7819 1.8381 2.4495 2.5918 2.7877 2.8425 2.9012 2.9521 10.8155 10.9532 11.1647 11.2072 11.5248 11.5592 13.6969 13.7338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1334 ( 1680 PWs) bands (ev): -12.6574 -12.6561 -4.7438 -4.7367 -0.9393 -0.9128 0.2647 0.4363 0.6768 0.7180 1.0858 1.2836 1.6996 1.7314 2.8472 2.8549 2.9856 3.0622 3.4087 3.4173 10.1780 10.3525 10.6026 10.6740 10.8864 10.9636 13.4937 13.4956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2668 ( 1695 PWs) bands (ev): -12.5912 -12.5901 -5.3988 -5.3948 -0.0928 0.0027 0.1325 0.3524 0.5033 0.5506 1.0627 1.2580 1.6632 1.6852 2.8556 2.8580 3.7009 3.7646 4.1739 4.1790 9.3458 9.4464 9.7122 9.7947 9.8653 9.8771 13.0713 13.0823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1684 PWs) bands (ev): -12.6212 -12.6191 -4.0875 -4.0633 -1.6270 -1.5532 0.2875 0.5835 0.7032 0.8552 1.2440 1.4478 1.6804 2.1100 2.2763 2.6099 2.6593 2.8128 3.0798 3.1339 10.3582 10.4360 11.0614 11.0732 11.4390 11.4990 13.9627 14.1282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1334 ( 1684 PWs) bands (ev): -12.5828 -12.5809 -4.6704 -4.6591 -0.8215 -0.7775 0.1001 0.2757 0.5524 0.6235 1.4165 1.4355 1.6623 2.0183 2.7706 2.9301 2.9589 3.0904 3.3192 3.3740 9.5916 9.6727 10.5018 10.5165 11.0231 11.0246 13.9363 13.9908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2668 ( 1696 PWs) bands (ev): -12.5184 -12.5167 -5.3064 -5.3004 -0.3194 -0.3188 0.2276 0.2715 0.5769 0.6750 1.4298 1.4378 1.7409 1.9797 2.9947 3.0070 3.5086 3.6484 4.0625 4.0859 8.6056 8.6322 9.6017 9.6062 10.0284 10.0295 13.8230 13.8405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1684 PWs) bands (ev): -12.5325 -12.5307 -4.0343 -4.0124 -1.3946 -1.3163 0.0603 0.2076 0.6932 0.7697 1.1905 1.3042 1.5805 1.7602 2.5171 2.5443 3.0169 3.0984 3.6829 3.7456 9.8779 9.9248 10.3417 10.4871 11.0146 11.0168 13.9236 14.1645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1334 ( 1687 PWs) bands (ev): -12.4953 -12.4936 -4.5846 -4.5742 -0.6646 -0.6202 -0.1404 -0.0495 0.4915 0.5288 1.3730 1.4241 1.8138 2.1546 2.9142 3.0007 3.1498 3.2230 3.6894 3.7408 8.7211 8.7341 10.3629 10.3662 10.8664 10.9398 13.6236 13.8057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2668 ( 1694 PWs) bands (ev): -12.4329 -12.4314 -5.1999 -5.1946 -0.6365 -0.6242 0.1982 0.1984 0.7467 0.7991 1.3854 1.4228 2.3458 2.6023 3.2313 3.2450 3.4944 3.7006 3.9946 4.0356 7.5215 7.5246 9.4018 9.4027 10.3709 10.4152 13.8877 14.0123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1692 PWs) bands (ev): -12.4728 -12.4721 -3.9933 -3.9845 -1.1915 -1.1546 -0.0976 -0.0523 0.6806 0.7062 1.0548 1.1118 1.5113 1.5455 2.4563 2.4668 3.3258 3.3292 4.7487 4.7911 8.8032 8.8407 9.7296 9.7881 10.9353 10.9358 13.7999 13.8747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1334 ( 1697 PWs) bands (ev): -12.4364 -12.4358 -4.5259 -4.5217 -0.5402 -0.5206 -0.2987 -0.2707 0.4555 0.4668 1.3066 1.3227 1.8433 1.9423 2.9605 2.9814 3.3814 3.3817 4.6536 4.6984 7.6669 7.6805 10.2705 10.2758 10.5993 10.6393 13.0002 13.0753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2668 ( 1705 PWs) bands (ev): -12.3754 -12.3748 -5.1289 -5.1269 -0.8290 -0.8242 0.1516 0.1534 0.8572 0.8704 1.3243 1.3386 2.7100 2.7899 3.3304 3.3510 3.9108 3.9231 4.4486 4.4852 6.3300 6.3444 9.2619 9.2625 10.9837 11.0580 12.2094 12.3093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1703 PWs) bands (ev): -12.6443 -12.6424 -4.1007 -4.0777 -1.6803 -1.6127 0.3390 0.6787 0.6964 0.9028 1.1819 1.4528 1.7965 1.9834 2.2563 2.5945 2.6494 2.8086 3.0018 3.0914 10.5026 10.6043 11.0698 11.0873 11.5525 11.5827 13.9102 14.0208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1334 ( 1689 PWs) bands (ev): -12.6057 -12.6038 -4.6929 -4.6823 -0.8590 -0.8182 0.1629 0.3593 0.5644 0.6556 1.3133 1.4457 1.7013 1.8360 2.8127 2.8623 2.9876 3.0498 3.3441 3.3586 9.8018 9.9111 10.5050 10.5281 11.0017 11.0298 13.8347 13.8625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2668 ( 1694 PWs) bands (ev): -12.5407 -12.5391 -5.3345 -5.3288 -0.2346 -0.2178 0.2111 0.2801 0.5385 0.6449 1.3478 1.4555 1.6775 1.7923 2.9441 2.9600 3.5693 3.6847 4.0880 4.1030 8.8790 8.9212 9.6111 9.6217 9.9579 9.9731 13.6153 13.6316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1691 PWs) bands (ev): -12.5619 -12.5598 -4.0528 -4.0282 -1.4793 -1.3971 0.1696 0.3636 0.6699 0.8341 1.2392 1.3260 1.7428 1.9151 2.4319 2.5895 2.6592 2.8303 3.4454 3.5431 10.1120 10.1425 10.8357 10.8767 11.0677 11.1538 14.0947 14.3814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1334 ( 1692 PWs) bands (ev): -12.5243 -12.5224 -4.6131 -4.6015 -0.7184 -0.6705 -0.0266 0.0953 0.4676 0.5487 1.4238 1.5509 1.7580 2.1601 2.7183 2.8605 3.0757 3.1563 3.4856 3.5911 9.1534 9.1925 10.3013 10.3077 10.9909 11.0456 14.0624 14.2268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2668 ( 1688 PWs) bands (ev): -12.4613 -12.4595 -5.2350 -5.2290 -0.5014 -0.4903 0.1756 0.1855 0.6909 0.7756 1.4703 1.5639 1.9939 2.2590 3.1256 3.1593 3.5078 3.6624 3.9893 4.0163 8.0418 8.0488 9.3359 9.3386 10.2340 10.2621 14.3746 14.4194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1691 PWs) bands (ev): -12.4873 -12.4859 -4.0054 -3.9890 -1.2556 -1.1914 -0.0101 0.0781 0.6022 0.7609 1.1191 1.1958 1.5110 1.7528 2.3125 2.5384 3.0902 3.1416 4.3296 4.3986 9.5302 9.6643 9.8582 10.0485 10.8091 10.8300 13.7498 13.9260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1334 ( 1695 PWs) bands (ev): -12.4507 -12.4494 -4.5410 -4.5331 -0.5654 -0.5299 -0.2154 -0.1615 0.3794 0.4545 1.3363 1.4807 1.8533 2.0625 2.8527 2.9718 3.1680 3.2283 4.2619 4.3335 8.2667 8.2767 10.1130 10.1197 10.8002 10.8768 13.2732 13.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2668 ( 1692 PWs) bands (ev): -12.3893 -12.3881 -5.1462 -5.1423 -0.7240 -0.7149 0.0797 0.1027 0.8350 0.8793 1.3949 1.4868 2.5396 2.7331 3.1590 3.2576 3.8133 3.8741 4.1445 4.1981 6.9867 6.9977 9.0788 9.0797 10.7256 10.7907 13.0770 13.1957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1706 PWs) bands (ev): -12.4570 -12.4567 -3.9821 -3.9779 -1.1342 -1.1184 -0.0713 -0.0490 0.5710 0.7317 1.0383 1.1420 1.3794 1.7046 2.2649 2.4946 3.2656 3.2817 4.9875 4.9917 8.8148 8.8403 9.7627 9.7794 10.7543 10.7705 13.5563 13.6808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1334 ( 1693 PWs) bands (ev): -12.4208 -12.4205 -4.5104 -4.5082 -0.4798 -0.4692 -0.2934 -0.2831 0.3440 0.4185 1.2948 1.4385 1.8695 1.9374 2.8483 2.9627 3.3101 3.3266 4.8915 4.8948 7.6487 7.6592 10.0392 10.0474 10.6989 10.7021 12.9391 12.9851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2668 ( 1700 PWs) bands (ev): -12.3601 -12.3598 -5.1102 -5.1091 -0.8073 -0.8032 0.0402 0.0661 0.8861 0.9198 1.3575 1.4472 2.7173 2.8051 3.2179 3.3170 3.8431 3.8822 4.7078 4.7135 6.2646 6.2737 8.9726 8.9745 11.4829 11.4849 11.8597 11.8731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1679 PWs) bands (ev): -12.4931 -12.4915 -4.0102 -3.9909 -1.2821 -1.2083 0.0728 0.1727 0.5520 0.7409 1.1816 1.2050 1.6596 1.8511 2.2284 2.5815 2.8270 2.9155 4.1914 4.2709 9.8691 9.9470 10.2438 10.4042 10.6846 10.7159 13.6586 13.7610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1334 ( 1683 PWs) bands (ev): -12.4564 -12.4549 -4.5470 -4.5377 -0.5740 -0.5319 -0.1304 -0.0645 0.3062 0.3863 1.4182 1.6005 1.8865 2.1215 2.7879 2.8217 3.0484 3.0638 4.1418 4.2250 8.6535 8.6586 9.8999 9.9126 10.9647 11.0502 13.7551 13.9865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2668 ( 1687 PWs) bands (ev): -12.3949 -12.3935 -5.1532 -5.1485 -0.6315 -0.6229 -0.0036 0.0238 0.8386 0.8874 1.5235 1.6333 2.3385 2.5476 3.1088 3.1748 3.7842 3.8352 4.0717 4.1403 7.4086 7.4138 8.8215 8.8236 10.6570 10.7153 13.9068 14.0638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1689 PWs) bands (ev): -12.4472 -12.4465 -3.9788 -3.9701 -1.1213 -1.0853 0.0431 0.0837 0.4233 0.6129 1.0953 1.2453 1.4315 1.8222 2.0976 2.5085 3.0611 3.0959 4.8529 4.8840 9.5881 9.6898 9.9257 10.0488 10.4312 10.4686 12.5597 12.6373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1334 ( 1693 PWs) bands (ev): -12.4111 -12.4104 -4.5024 -4.4981 -0.4228 -0.4011 -0.2042 -0.1840 0.1612 0.2382 1.3964 1.6176 1.9217 2.0293 2.7206 2.9138 3.0921 3.1367 4.7578 4.7891 8.2431 8.2554 9.5498 9.5682 11.0670 11.1201 12.9184 13.0316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2668 ( 1690 PWs) bands (ev): -12.3506 -12.3500 -5.0991 -5.0969 -0.6747 -0.6688 -0.1635 -0.1323 0.9315 0.9559 1.5266 1.6375 2.6356 2.7790 3.0754 3.1917 3.7127 3.7858 4.5776 4.5965 6.9097 6.9184 8.3761 8.3818 11.4126 11.4958 12.5869 12.6977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1701 PWs) bands (ev): -12.4311 -12.4311 -3.9656 -3.9656 -1.0552 -1.0552 0.1755 0.1755 0.2434 0.4409 1.1099 1.3871 1.3871 1.6596 2.1296 2.5091 3.0637 3.0637 4.9808 4.9808 9.9699 9.9699 10.0819 10.1855 10.6153 10.6153 11.1942 11.2665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1334 ( 1695 PWs) bands (ev): -12.3953 -12.3953 -4.4858 -4.4858 -0.3182 -0.3182 -0.1149 -0.1149 -0.0506 0.0264 1.4378 1.7041 1.9899 1.9899 2.6752 2.8899 3.0732 3.0732 4.8737 4.8737 8.6848 8.6848 8.9573 8.9935 11.6973 11.6973 12.1265 12.1351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2668 ( 1686 PWs) bands (ev): -12.3351 -12.3351 -5.0798 -5.0798 -0.5486 -0.5486 -0.3682 -0.3334 0.9787 0.9787 1.6082 1.7193 2.7389 2.7389 3.1187 3.1187 3.6245 3.7217 4.6677 4.6677 7.4138 7.4138 7.6339 7.6486 12.2724 12.2724 12.5781 12.5781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9468 ev ! total energy = -117.85927854 Ry Harris-Foulkes estimate = -117.85927811 Ry estimated scf accuracy < 6.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -23.66605204 Ry hartree contribution = 25.37143589 Ry xc contribution = -41.80753052 Ry ewald contribution = -77.75713187 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file AuCN.save init_run : 67.47s CPU 112.34s WALL ( 1 calls) electrons : 936.55s CPU 1081.45s WALL ( 1 calls) Called by init_run: wfcinit : 55.02s CPU 65.94s WALL ( 1 calls) potinit : 3.43s CPU 9.61s WALL ( 1 calls) Called by electrons: c_bands : 816.21s CPU 929.28s WALL ( 12 calls) sum_band : 113.62s CPU 141.65s WALL ( 12 calls) v_of_rho : 2.09s CPU 5.60s WALL ( 13 calls) v_h : 0.26s CPU 0.29s WALL ( 13 calls) v_xc : 1.82s CPU 3.59s WALL ( 13 calls) newd : 4.39s CPU 6.95s WALL ( 13 calls) mix_rho : 0.62s CPU 1.98s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.95s WALL ( 900 calls) cegterg : 799.60s CPU 907.57s WALL ( 432 calls) Called by sum_band: sum_band:bec : 0.17s CPU 2.29s WALL ( 432 calls) addusdens : 1.38s CPU 1.79s WALL ( 12 calls) Called by *egterg: h_psi : 679.66s CPU 776.16s WALL ( 1569 calls) s_psi : 0.90s CPU 1.83s WALL ( 1569 calls) g_psi : 0.01s CPU 0.18s WALL ( 1101 calls) cdiaghg : 41.68s CPU 46.39s WALL ( 1533 calls) cegterg:over : 60.69s CPU 66.53s WALL ( 1101 calls) cegterg:upda : 0.04s CPU 0.96s WALL ( 1101 calls) cegterg:last : 0.02s CPU 0.55s WALL ( 432 calls) Called by h_psi: h_psi:vloc : 647.08s CPU 734.39s WALL ( 1569 calls) h_psi:vnl : 32.58s CPU 41.75s WALL ( 1569 calls) add_vuspsi : 0.29s CPU 3.63s WALL ( 1569 calls) General routines calbec : 40.41s CPU 47.16s WALL ( 2001 calls) fft : 4.94s CPU 10.02s WALL ( 387 calls) ffts : 1.30s CPU 1.53s WALL ( 100 calls) fftw : 748.96s CPU 849.36s WALL ( 149696 calls) interpolate : 1.74s CPU 2.12s WALL ( 100 calls) Parallel routines fft_scatter : 752.24s CPU 823.23s WALL ( 150183 calls) PWSCF : 16m55.37s CPU 21m31.11s WALL This run was terminated on: 23:23: 1 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=