Program PWSCF v.5.1.1 starts on 16Jul2015 at 16: 7:39 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 30 23 7 1006 656 107 Max 31 24 8 1013 681 111 Sum 987 759 225 32311 21445 3511 bravais-lattice index = 14 lattice parameter (alat) = 5.6503 a.u. unit-cell volume = 508.1606 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 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)= 5.650281 celldm(2)= 1.612040 celldm(3)= 1.747492 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 1.612040 0.000000 ) a(3) = ( 0.000000 0.000000 1.747492 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.620332 -0.000000 ) b(3) = ( 0.000000 0.000000 0.572249 ) PseudoPot. # 1 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Sb 5.00 121.76000 Sb( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1144498), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2288995), wk = 0.0088889 k( 4) = ( 0.0000000 0.1240664 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1240664 0.1144498), wk = 0.0177778 k( 6) = ( 0.0000000 0.1240664 0.2288995), wk = 0.0177778 k( 7) = ( 0.0000000 0.2481328 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2481328 0.1144498), wk = 0.0177778 k( 9) = ( 0.0000000 0.2481328 0.2288995), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1144498), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2288995), wk = 0.0177778 k( 13) = ( 0.1111111 0.1240664 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1240664 0.1144498), wk = 0.0355556 k( 15) = ( 0.1111111 0.1240664 0.2288995), wk = 0.0355556 k( 16) = ( 0.1111111 0.2481328 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2481328 0.1144498), wk = 0.0355556 k( 18) = ( 0.1111111 0.2481328 0.2288995), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1144498), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2288995), wk = 0.0177778 k( 22) = ( 0.2222222 0.1240664 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1240664 0.1144498), wk = 0.0355556 k( 24) = ( 0.2222222 0.1240664 0.2288995), wk = 0.0355556 k( 25) = ( 0.2222222 0.2481328 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2481328 0.1144498), wk = 0.0355556 k( 27) = ( 0.2222222 0.2481328 0.2288995), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1144498), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2288995), wk = 0.0177778 k( 31) = ( 0.3333333 0.1240664 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1240664 0.1144498), wk = 0.0355556 k( 33) = ( 0.3333333 0.1240664 0.2288995), wk = 0.0355556 k( 34) = ( 0.3333333 0.2481328 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2481328 0.1144498), wk = 0.0355556 k( 36) = ( 0.3333333 0.2481328 0.2288995), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1144498), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2288995), wk = 0.0177778 k( 40) = ( 0.4444444 0.1240664 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1240664 0.1144498), wk = 0.0355556 k( 42) = ( 0.4444444 0.1240664 0.2288995), wk = 0.0355556 k( 43) = ( 0.4444444 0.2481328 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2481328 0.1144498), wk = 0.0355556 k( 45) = ( 0.4444444 0.2481328 0.2288995), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778 k( 10) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 0.0000000 0.2000000), wk = 0.0177778 k( 12) = ( 0.1111111 0.0000000 0.4000000), wk = 0.0177778 k( 13) = ( 0.1111111 0.2000000 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556 k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556 k( 16) = ( 0.1111111 0.4000000 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556 k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556 k( 19) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 0.0000000 0.2000000), wk = 0.0177778 k( 21) = ( 0.2222222 0.0000000 0.4000000), wk = 0.0177778 k( 22) = ( 0.2222222 0.2000000 0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556 k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556 k( 25) = ( 0.2222222 0.4000000 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556 k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556 k( 28) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0177778 k( 30) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0177778 k( 31) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556 k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556 k( 34) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556 k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556 k( 37) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 0.0000000 0.2000000), wk = 0.0177778 k( 39) = ( 0.4444444 0.0000000 0.4000000), wk = 0.0177778 k( 40) = ( 0.4444444 0.2000000 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556 k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556 k( 43) = ( 0.4444444 0.4000000 0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556 k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556 Dense grid: 32311 G-vectors FFT dimensions: ( 27, 45, 50) Smooth grid: 21445 G-vectors FFT dimensions: ( 25, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 174, 46) NL pseudopotentials 0.18 Mb ( 87, 136) Each V/rho on FFT grid 0.04 Mb ( 2430) Each G-vector array 0.01 Mb ( 1009) G-vector shells 0.00 Mb ( 520) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 174, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 0.30 Mb ( 2430, 8) Initial potential from superposition of free atoms starting charge 37.99822, renormalised to 38.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 38.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.81E-05, avg # of iterations = 4.3 total cpu time spent up to now is 18.6 secs total energy = -272.76367970 Ry Harris-Foulkes estimate = -272.77471673 Ry estimated scf accuracy < 0.02946298 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.75E-05, avg # of iterations = 2.1 total cpu time spent up to now is 22.6 secs total energy = -272.76671091 Ry Harris-Foulkes estimate = -272.76746688 Ry estimated scf accuracy < 0.00369061 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.71E-06, avg # of iterations = 3.0 total cpu time spent up to now is 26.8 secs total energy = -272.76708821 Ry Harris-Foulkes estimate = -272.76710910 Ry estimated scf accuracy < 0.00082570 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 3.0 total cpu time spent up to now is 31.1 secs total energy = -272.76718300 Ry Harris-Foulkes estimate = -272.76716455 Ry estimated scf accuracy < 0.00018948 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-07, avg # of iterations = 1.8 total cpu time spent up to now is 34.9 secs total energy = -272.76719966 Ry Harris-Foulkes estimate = -272.76719320 Ry estimated scf accuracy < 0.00003219 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-08, avg # of iterations = 2.8 total cpu time spent up to now is 39.2 secs total energy = -272.76720380 Ry Harris-Foulkes estimate = -272.76720375 Ry estimated scf accuracy < 0.00000185 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.86E-09, avg # of iterations = 2.8 total cpu time spent up to now is 44.1 secs total energy = -272.76720443 Ry Harris-Foulkes estimate = -272.76720428 Ry estimated scf accuracy < 0.00000035 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.34E-10, avg # of iterations = 2.2 total cpu time spent up to now is 48.5 secs total energy = -272.76720462 Ry Harris-Foulkes estimate = -272.76720451 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 2.7 total cpu time spent up to now is 53.6 secs total energy = -272.76720470 Ry Harris-Foulkes estimate = -272.76720467 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-11, avg # of iterations = 2.1 total cpu time spent up to now is 58.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2683 PWs) bands (ev): -0.1072 -0.1072 5.4861 5.4861 5.8751 5.8751 5.8939 5.8939 5.9593 5.9593 6.7249 6.7249 6.8803 6.8803 6.9533 6.9533 7.2879 7.2879 7.3498 7.3498 7.4257 7.4257 7.6865 7.6865 7.7669 7.7669 8.0136 8.0136 8.5745 8.5745 8.7089 8.7089 8.7775 8.7775 8.9729 8.9729 9.8594 9.8594 12.1537 12.1537 15.7111 15.7111 16.0829 16.0829 16.7318 16.7318 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 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1144 ( 2673 PWs) bands (ev): 0.0029 0.0029 5.3381 5.3381 5.7713 5.7713 5.9551 5.9551 6.0008 6.0008 6.4870 6.4870 6.8820 6.8820 6.9352 6.9352 7.1355 7.1355 7.3719 7.3719 7.4531 7.4531 7.6388 7.6388 7.7148 7.7148 7.8347 7.8347 8.3050 8.3050 8.4932 8.4932 8.7154 8.7154 9.4525 9.4525 11.0003 11.0003 12.3853 12.3853 14.7353 14.7353 15.2950 15.2950 16.8878 16.8878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2289 ( 2674 PWs) bands (ev): 0.2068 0.2068 4.6830 4.6830 5.9077 5.9077 6.0680 6.0680 6.1467 6.1467 6.3817 6.3817 6.6280 6.6280 6.9434 6.9434 7.1449 7.1449 7.4183 7.4183 7.5245 7.5245 7.6032 7.6032 7.6653 7.6653 7.7308 7.7308 7.8879 7.8879 8.1996 8.1996 8.6941 8.6941 10.4753 10.4753 11.1813 11.1813 13.2852 13.2852 13.6417 13.6417 15.7268 15.7268 17.2564 17.2564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1241-0.0000 ( 2676 PWs) bands (ev): 0.0215 0.0218 5.2830 5.2909 5.8029 5.8234 5.9388 5.9775 6.0513 6.1559 6.4947 6.6429 6.8881 6.8933 6.9797 7.0824 7.2054 7.2947 7.3810 7.4133 7.5123 7.5274 7.5933 7.6523 7.8121 7.8585 7.9178 7.9183 8.0080 8.0620 8.4823 8.5478 8.6299 8.7137 8.9869 9.0945 9.9691 10.0746 13.5628 13.6252 14.1851 14.2805 15.2377 15.2648 16.9065 16.9114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1241 0.1144 ( 2673 PWs) bands (ev): 0.1259 0.1262 5.3220 5.3331 5.6532 5.6769 5.9494 5.9638 6.0626 6.1048 6.4675 6.5929 6.8338 6.8435 6.9223 6.9482 7.0880 7.1861 7.3178 7.3853 7.4469 7.4879 7.5496 7.5605 7.7530 7.8226 7.8481 7.9079 8.1328 8.1954 8.3926 8.4636 8.5584 8.6087 8.7425 8.7498 11.3714 11.3994 12.6375 12.6387 14.1197 14.1401 16.7661 16.8104 17.1549 17.1755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1241 0.2289 ( 2675 PWs) bands (ev): 0.3175 0.3177 4.8820 4.8864 5.6895 5.7174 6.0327 6.0444 6.1362 6.1421 6.4262 6.5517 6.6336 6.6785 6.9417 6.9489 7.0481 7.1489 7.3518 7.3765 7.4463 7.4562 7.5354 7.5678 7.6964 7.7038 7.7885 7.8369 7.9169 7.9376 8.1717 8.2113 8.5678 8.5980 9.1768 9.1940 10.9801 11.0200 13.3342 13.3536 15.1886 15.1939 17.0011 17.0269 17.4522 17.4668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2481-0.0000 ( 2668 PWs) bands (ev): 0.2598 0.2601 4.8953 4.8997 5.8387 5.8806 5.9302 5.9742 6.2455 6.3056 6.4138 6.4525 6.6269 6.6521 6.8971 6.9084 7.2078 7.3622 7.3685 7.4035 7.4526 7.4580 7.5784 7.6027 7.7709 7.8481 7.9244 7.9877 8.2241 8.2303 8.3119 8.3881 8.6237 8.6916 8.8438 8.9584 10.5630 10.6194 12.1107 12.1696 14.2669 14.3190 16.9311 16.9571 17.3888 17.4053 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 0.3528 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2481 0.1144 ( 2668 PWs) bands (ev): 0.3525 0.3526 5.0058 5.0106 5.7544 5.7659 5.9979 6.0169 6.2169 6.2591 6.3888 6.4239 6.6611 6.7075 6.8546 6.8714 7.0197 7.1086 7.2919 7.3720 7.3911 7.4318 7.5976 7.6193 7.8824 7.8929 7.9628 8.0162 8.1258 8.1864 8.2655 8.3043 8.4400 8.5194 8.5852 8.6585 10.2741 10.2795 12.7505 12.7734 15.6823 15.6845 17.2282 17.2359 17.5510 17.5711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2481 0.2289 ( 2673 PWs) bands (ev): 0.5195 0.5197 5.1498 5.1632 5.3604 5.3741 6.1465 6.1778 6.2782 6.2794 6.3263 6.3821 6.5842 6.5981 6.8836 6.9421 7.0796 7.1293 7.3222 7.3592 7.4080 7.4140 7.6395 7.6916 7.7179 7.7538 7.9328 7.9524 7.9607 8.0417 8.1601 8.2467 8.3078 8.3912 8.5828 8.5886 9.1359 9.1664 15.2407 15.2984 16.6104 16.7287 17.7754 17.7954 18.6545 18.6974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 2676 PWs) bands (ev): 0.1041 0.1041 5.6273 5.6313 5.9550 5.9603 5.9982 6.0113 6.0447 6.0887 6.5953 6.7480 6.7669 6.8419 6.9001 6.9446 7.1103 7.2424 7.3608 7.4104 7.4500 7.4680 7.5826 7.6188 7.7230 7.8517 8.0064 8.0214 8.2529 8.2820 8.3484 8.4410 9.1953 9.2269 9.5021 9.5071 9.9606 9.9818 12.3549 12.3734 14.7972 14.8636 16.0936 16.1597 16.3832 16.3969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1144 ( 2667 PWs) bands (ev): 0.2099 0.2100 5.4867 5.4967 5.8922 5.8939 5.9924 6.0128 6.1137 6.1157 6.5139 6.5600 6.7355 6.8026 6.8883 6.9344 7.0490 7.1629 7.3721 7.3999 7.4709 7.4983 7.5454 7.5467 7.6818 7.7453 7.8162 7.8466 8.0584 8.1005 8.4810 8.4859 8.7162 8.7463 9.8917 9.9131 11.1054 11.1245 12.6335 12.6421 14.8539 14.9438 15.1440 15.1579 15.4869 15.5745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2289 ( 2666 PWs) bands (ev): 0.4046 0.4047 4.8911 4.8924 5.9962 6.0210 6.0676 6.1079 6.2285 6.2366 6.4661 6.4997 6.6180 6.6290 6.8802 6.9218 7.0273 7.0524 7.3244 7.3607 7.4249 7.4260 7.5122 7.5879 7.6341 7.6693 7.7623 7.7877 7.9037 7.9075 8.3210 8.3842 8.5901 8.6071 10.7203 10.7470 11.3570 11.3588 13.6122 13.6371 13.7533 13.7855 15.2514 15.3373 15.9265 15.9558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1241-0.0000 ( 2666 PWs) bands (ev): 0.2289 0.2291 5.4411 5.4524 5.9318 5.9672 6.0652 6.1057 6.1140 6.2196 6.5162 6.6134 6.7334 6.8564 6.9024 6.9115 6.9980 7.2081 7.3266 7.3895 7.4941 7.5376 7.6560 7.6858 7.8173 7.8508 7.9619 7.9920 8.0395 8.1213 8.2751 8.3815 8.6434 8.7055 9.3837 9.4937 10.1627 10.2568 13.8493 13.9365 14.3769 14.5218 15.0291 15.1174 15.4103 15.5063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1241 0.1144 ( 2675 PWs) bands (ev): 0.3287 0.3289 5.4687 5.4802 5.7808 5.8154 6.0716 6.0885 6.1494 6.1785 6.5093 6.6028 6.6940 6.8004 6.8545 6.9037 6.9945 7.1070 7.3030 7.3683 7.4548 7.5366 7.5640 7.6365 7.7281 7.7911 7.8297 7.9067 7.9800 8.0364 8.2980 8.3529 8.5912 8.6871 9.0484 9.0899 11.6135 11.6443 12.9163 12.9256 14.2616 14.2885 15.1933 15.2468 17.1053 17.1576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1241 0.2289 ( 2674 PWs) bands (ev): 0.5106 0.5108 5.0832 5.0844 5.7817 5.8084 6.1275 6.1566 6.2410 6.2660 6.4797 6.5607 6.6604 6.7087 6.8443 6.9235 6.9481 6.9796 7.2248 7.2915 7.3726 7.4129 7.4909 7.5339 7.7069 7.7312 7.7988 7.8779 7.9119 7.9977 8.3215 8.3422 8.4367 8.4978 9.3534 9.3794 11.2930 11.3269 13.5018 13.5171 15.1457 15.2657 15.5675 15.6430 17.2484 17.2886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2481-0.0000 ( 2667 PWs) bands (ev): 0.4585 0.4590 5.0995 5.1045 5.9415 5.9766 6.0674 6.1153 6.3152 6.3589 6.4746 6.5313 6.5650 6.6437 6.8655 6.9031 7.0113 7.1797 7.2194 7.3757 7.4023 7.4460 7.5297 7.5644 7.7512 7.8554 7.9139 8.0206 8.1790 8.1881 8.3081 8.3751 8.3902 8.5030 9.3133 9.4066 10.8784 10.9102 12.4160 12.4845 14.3994 14.4521 15.3709 15.4052 17.1921 17.2066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2481 0.1144 ( 2663 PWs) bands (ev): 0.5459 0.5465 5.1953 5.2000 5.8541 5.8844 6.1221 6.1448 6.3065 6.3280 6.4412 6.5102 6.6086 6.6943 6.8035 6.8508 6.9380 7.0331 7.2168 7.3639 7.4277 7.4707 7.5488 7.6131 7.7135 7.7848 7.9636 8.0036 8.0493 8.0786 8.1935 8.2365 8.3940 8.4698 8.8783 8.9492 10.6826 10.7126 12.9225 12.9493 15.4282 15.4820 15.9094 15.9423 17.4715 17.4819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2481 0.2289 ( 2664 PWs) bands (ev): 0.7023 0.7032 5.3281 5.3360 5.5257 5.5395 6.2558 6.2758 6.3620 6.3671 6.3985 6.4558 6.6409 6.6839 6.7880 6.8429 6.9123 7.0204 7.1703 7.2525 7.3242 7.3976 7.5883 7.6381 7.7397 7.7903 7.8514 7.9365 7.9954 8.0867 8.1560 8.1693 8.3943 8.4358 8.6969 8.7760 9.4895 9.5134 15.2115 15.2799 15.8089 15.8804 16.8590 16.9455 18.7936 18.8408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 2682 PWs) bands (ev): 0.7323 0.7325 5.8914 5.9337 6.0807 6.0813 6.1334 6.1435 6.2700 6.3089 6.4354 6.4908 6.7132 6.7944 6.8110 6.8855 7.1215 7.1589 7.2288 7.2969 7.4220 7.4851 7.6561 7.7410 7.8494 7.9593 8.0048 8.0365 8.0614 8.0974 8.1198 8.1385 9.6168 9.6651 10.3441 10.4081 10.5386 10.5525 12.2058 12.2271 12.9502 12.9505 16.8940 16.9478 17.2198 17.2439 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 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1144 ( 2689 PWs) bands (ev): 0.8238 0.8240 5.7530 5.7828 6.0246 6.0597 6.1048 6.1092 6.3356 6.3776 6.4952 6.5532 6.6174 6.6654 6.9167 6.9176 7.0866 7.1186 7.2051 7.2378 7.4085 7.4721 7.6184 7.7241 7.7342 7.7876 7.8432 7.8757 7.9927 8.0275 8.3164 8.3188 8.9562 9.0013 10.7898 10.8048 11.2744 11.3121 12.4706 12.4989 13.3552 13.3705 15.8415 15.8715 16.0080 16.0186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.2289 ( 2667 PWs) bands (ev): 0.9885 0.9887 5.4141 5.4262 5.9689 5.9947 6.1190 6.1651 6.4435 6.4710 6.5160 6.5337 6.6167 6.6369 6.8494 6.8679 7.0441 7.0581 7.0905 7.1626 7.3225 7.4262 7.4388 7.5085 7.6553 7.7392 7.8784 7.9037 8.0867 8.1099 8.4216 8.4326 8.6077 8.6290 11.3568 11.3789 11.7905 11.8032 12.5529 12.5540 14.0927 14.0959 14.6246 14.6279 16.3359 16.3406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1241-0.0000 ( 2684 PWs) bands (ev): 0.8442 0.8446 5.8067 5.8407 6.0235 6.0690 6.2781 6.2939 6.3166 6.3462 6.4246 6.4778 6.6203 6.7280 6.7759 6.8061 7.0303 7.1240 7.2699 7.3006 7.4788 7.5418 7.6590 7.6815 7.7618 7.8756 7.9175 7.9387 8.0221 8.0946 8.1567 8.2447 9.0921 9.1456 10.1600 10.2882 10.6549 10.7377 12.3709 12.3888 14.5517 14.5811 15.2780 15.3859 15.8765 15.9479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1241 0.1144 ( 2670 PWs) bands (ev): 0.9285 0.9290 5.7358 5.7564 5.9787 6.0128 6.2163 6.2630 6.3548 6.3911 6.4927 6.5136 6.6001 6.6549 6.8178 6.8841 7.0458 7.1491 7.2211 7.2813 7.3903 7.4926 7.5859 7.6711 7.7094 7.8159 7.8635 7.9082 8.0014 8.0350 8.2040 8.2626 8.8790 8.9435 9.6353 9.6849 11.8158 11.8511 12.8195 12.8517 13.7456 13.7660 14.7557 14.7859 17.8021 17.8415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1241 0.2289 ( 2665 PWs) bands (ev): 1.0783 1.0791 5.5483 5.5698 5.9162 5.9376 6.1671 6.2228 6.4224 6.4460 6.4919 6.5589 6.6077 6.6869 6.7925 6.8716 6.9654 7.0428 7.1452 7.2255 7.3179 7.3897 7.4230 7.5014 7.7004 7.7976 7.8889 7.9524 8.1254 8.1464 8.2528 8.3142 8.6070 8.6390 9.8049 9.8194 11.9091 12.0020 12.5044 12.6141 14.1658 14.1769 15.7457 15.7815 17.7105 17.7558 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 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2481-0.0000 ( 2677 PWs) bands (ev): 1.0469 1.0478 5.6067 5.6203 5.9787 6.0339 6.3228 6.3301 6.4598 6.4827 6.5003 6.5448 6.6122 6.7403 6.7602 6.8770 6.9057 6.9903 7.0070 7.2402 7.3353 7.4708 7.5187 7.6236 7.7103 7.8204 7.8497 7.9120 7.9803 8.0995 8.2718 8.3899 8.4987 8.5573 10.2661 10.3309 11.4620 11.4713 12.6639 12.7335 13.2624 13.3303 14.8338 14.8769 17.2449 17.3197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2481 0.1144 ( 2681 PWs) bands (ev): 1.1166 1.1178 5.6255 5.6334 5.9297 5.9791 6.3062 6.3256 6.4343 6.4837 6.5159 6.5351 6.6356 6.7484 6.8076 6.8704 6.9488 7.0154 7.0994 7.2873 7.3597 7.4749 7.5256 7.5554 7.7032 7.7734 7.8248 7.9322 7.9879 8.0880 8.1634 8.3476 8.5033 8.5703 9.4216 9.4720 11.5178 11.5753 12.5013 12.5650 13.7298 13.7719 16.2982 16.3178 17.5298 17.6151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2481 0.2289 ( 2681 PWs) bands (ev): 1.2377 1.2394 5.6872 5.7033 5.8444 5.8667 6.2841 6.2925 6.4039 6.4467 6.5683 6.5999 6.6496 6.7161 6.7493 6.8442 6.8778 6.9500 7.2031 7.2738 7.3437 7.4008 7.5055 7.5717 7.7174 7.7621 7.8666 7.9195 7.9885 8.1376 8.3574 8.3986 8.5626 8.6060 8.9554 9.0439 10.2120 10.2503 12.6999 12.7613 15.9697 16.0218 16.9911 17.0829 18.2666 18.3256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 2700 PWs) bands (ev): 1.7491 1.7503 5.7808 5.8308 6.0583 6.0767 6.2098 6.2169 6.2616 6.2822 6.2922 6.3685 6.6764 6.7927 6.8005 6.8624 6.8844 7.0787 7.2083 7.2147 7.5060 7.6114 7.8087 7.8647 7.9320 7.9531 8.0035 8.0649 8.0916 8.1100 8.3041 8.3437 9.6240 9.6856 10.8426 10.9807 11.3154 11.4368 11.8193 11.8291 13.7910 13.8011 16.8154 16.8446 17.1419 17.1953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1144 ( 2675 PWs) bands (ev): 1.8084 1.8098 5.7465 5.7554 5.9467 5.9591 6.1214 6.1468 6.3038 6.3485 6.4117 6.4398 6.6530 6.7485 6.8432 6.8527 6.9439 7.1383 7.2260 7.2413 7.5463 7.5889 7.7905 7.7940 7.8598 7.8687 8.0518 8.0895 8.2005 8.2043 8.3476 8.3674 9.4718 9.4909 10.0523 10.0529 11.9477 11.9670 12.4243 12.4446 14.2910 14.3514 15.6749 15.6898 16.6716 16.7069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2289 ( 2669 PWs) bands (ev): 1.9088 1.9106 5.7639 5.8209 5.8486 5.8534 6.0313 6.0602 6.1785 6.2002 6.5685 6.5785 6.6692 6.7681 6.8609 6.8674 6.9139 7.1412 7.1419 7.2344 7.4260 7.5078 7.6911 7.7149 7.7806 7.8915 8.2386 8.2392 8.2869 8.2895 8.4197 8.5083 8.8599 8.9393 10.2187 10.2467 12.2625 12.2875 12.7937 12.8014 13.9254 13.9761 15.7402 15.7647 15.8315 15.8586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1241-0.0000 ( 2683 PWs) bands (ev): 1.8348 1.8360 5.7729 5.7915 5.9994 6.0812 6.1781 6.2010 6.3344 6.4062 6.4339 6.4640 6.5901 6.6972 6.8149 6.8434 7.0075 7.1014 7.2120 7.2468 7.4408 7.5616 7.6591 7.6658 7.7961 7.9025 7.9478 7.9709 8.1996 8.2852 8.3458 8.3740 9.6623 9.7113 10.2596 10.3159 11.4092 11.4475 11.8144 11.8276 15.1073 15.1629 15.9051 15.9769 16.6359 16.7285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1241 0.1144 ( 2682 PWs) bands (ev): 1.8834 1.8849 5.6870 5.7119 6.0271 6.0819 6.1386 6.1497 6.3009 6.3556 6.4816 6.5283 6.5518 6.6157 6.7555 6.8796 7.0514 7.1992 7.3176 7.3710 7.5043 7.5461 7.6814 7.7344 7.8070 7.8990 7.9927 8.0502 8.2244 8.2949 8.3439 8.3970 9.5058 9.5297 10.0360 10.0557 10.5498 10.5602 13.3263 13.3756 14.7153 14.7407 15.4782 15.5096 15.9689 16.0340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1241 0.2289 ( 2674 PWs) bands (ev): 1.9636 1.9657 5.7465 5.7740 5.9864 6.0004 6.0447 6.0852 6.2422 6.2922 6.3513 6.4248 6.5306 6.6842 6.7813 6.8502 7.1805 7.2508 7.3270 7.3805 7.5662 7.6542 7.7443 7.7789 7.8271 7.8971 8.0983 8.1515 8.2396 8.3553 8.4002 8.4833 8.8838 8.9270 10.1110 10.1709 10.5475 10.5876 12.8568 12.9022 14.9041 14.9145 15.1960 15.2631 16.5484 16.5862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2481-0.0000 ( 2678 PWs) bands (ev): 1.9844 1.9856 5.7685 5.8093 6.0076 6.0457 6.2256 6.2724 6.3499 6.4133 6.4833 6.5188 6.6160 6.7459 6.8282 6.8755 6.9169 7.0501 7.1737 7.2352 7.3245 7.4379 7.5836 7.6116 7.7540 7.8389 7.9103 8.0245 8.2619 8.3052 8.3503 8.4504 8.9242 8.9939 10.2775 10.3322 11.6194 11.6690 12.5084 12.6039 13.8662 13.9176 15.5258 15.5612 15.7328 15.8246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2481 0.1144 ( 2688 PWs) bands (ev): 2.0123 2.0139 5.7281 5.7474 5.9463 5.9620 6.2781 6.2886 6.3595 6.4033 6.4246 6.4643 6.6242 6.6385 6.8543 6.9099 7.0340 7.2165 7.2715 7.3703 7.5514 7.5896 7.6444 7.6940 7.7710 7.8360 7.9764 8.0583 8.2199 8.3168 8.3479 8.4498 8.9190 8.9797 9.8563 9.9546 10.6080 10.7122 12.5889 12.6326 14.5511 14.5869 15.3064 15.3416 16.6692 16.7090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2481 0.2289 ( 2689 PWs) bands (ev): 2.0557 2.0580 5.7767 5.7909 5.8903 5.9058 6.1719 6.1892 6.3395 6.3784 6.4190 6.4619 6.5922 6.6652 6.8851 6.9960 7.1509 7.2485 7.3970 7.5520 7.5835 7.6136 7.7672 7.7897 7.9327 7.9821 8.0559 8.0830 8.2341 8.3236 8.5060 8.5511 8.9117 8.9622 9.2983 9.4060 10.2922 10.3478 11.3044 11.3449 15.4756 15.5306 15.6868 15.7550 17.2250 17.2646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 2692 PWs) bands (ev): 3.0029 3.0061 5.1289 5.1368 5.7701 5.7764 5.8825 5.8885 6.3183 6.3255 6.3701 6.3785 6.6440 6.6614 6.6657 6.6953 6.9794 7.0680 7.2403 7.2777 7.5753 7.6398 7.7715 7.7855 7.9008 7.9236 8.1057 8.1075 8.3537 8.3934 8.4886 8.4908 9.2008 9.2322 12.1247 12.1816 12.5795 12.6498 13.1623 13.1717 14.3211 14.3332 14.9295 15.0077 15.1667 15.3182 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 0.1633 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1144 ( 2672 PWs) bands (ev): 2.9740 2.9774 5.1876 5.2052 5.8138 5.8172 5.9529 5.9624 6.1616 6.1632 6.3935 6.3983 6.5864 6.6034 6.6952 6.7171 6.9814 7.0612 7.3613 7.3741 7.6948 7.7210 7.7892 7.8012 7.9615 7.9760 8.1593 8.1621 8.3675 8.3857 8.5257 8.5455 9.1418 9.1496 10.9624 10.9750 12.8854 12.8890 13.2183 13.2187 13.7645 13.7748 15.5749 15.6509 15.9400 15.9823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.2289 ( 2676 PWs) bands (ev): 2.9251 2.9288 5.3946 5.4295 5.7352 5.7400 5.9567 5.9579 5.9984 6.0133 6.4222 6.4228 6.6960 6.7443 6.8548 6.9133 7.0244 7.0863 7.3507 7.4331 7.5546 7.5675 7.8316 7.8450 7.9442 8.0273 8.2497 8.2590 8.4911 8.5083 8.6268 8.6486 9.0501 9.1140 10.0675 10.1164 12.1108 12.1528 13.1924 13.2143 14.1003 14.1188 15.8540 15.9830 16.1389 16.1650 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 0.3525 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1241-0.0000 ( 2682 PWs) bands (ev): 3.0254 3.0293 5.2179 5.2266 5.6014 5.6304 6.1004 6.1864 6.2319 6.2363 6.4329 6.4789 6.6327 6.7332 6.8231 6.9011 6.9358 7.0577 7.2501 7.2809 7.4537 7.5952 7.6449 7.6474 7.7348 7.8731 7.9296 7.9883 8.4751 8.5029 8.5716 8.5940 9.2789 9.3603 11.2793 11.2993 12.5761 12.7840 12.9555 13.1871 13.6185 13.6460 15.2414 15.3011 15.7735 15.8001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1241 0.1144 ( 2679 PWs) bands (ev): 2.9775 2.9814 5.2722 5.2861 5.7857 5.8310 6.0643 6.0760 6.1134 6.1746 6.3818 6.3921 6.5623 6.5872 6.7241 6.8029 7.1219 7.1923 7.4323 7.4658 7.5900 7.6033 7.6568 7.7388 7.9082 8.0199 8.0467 8.1224 8.4577 8.4962 8.5823 8.5992 9.1172 9.2025 10.8483 10.8946 11.5866 11.6375 12.9670 13.0529 14.5507 14.6290 14.8775 14.9319 16.1987 16.2793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1241 0.2289 ( 2690 PWs) bands (ev): 2.9022 2.9061 5.5097 5.5359 5.8337 5.8746 5.9320 5.9590 6.0487 6.1181 6.3071 6.3735 6.4325 6.4680 6.8351 6.8805 7.3359 7.4268 7.5173 7.5987 7.7074 7.7365 7.8189 7.8663 8.0749 8.0942 8.1372 8.2458 8.5018 8.5285 8.6173 8.6653 8.8730 8.9885 9.8874 9.9242 11.4548 11.4753 12.2957 12.4011 14.6851 14.7364 15.1224 15.1954 15.9470 16.0034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2481-0.0000 ( 2694 PWs) bands (ev): 3.0562 3.0585 5.3971 5.4148 5.7401 5.7788 6.0234 6.0883 6.2050 6.2212 6.4566 6.5006 6.6219 6.7269 6.8258 6.8989 7.0326 7.1320 7.3254 7.3336 7.4314 7.4770 7.5329 7.6115 7.8226 7.8578 7.9464 8.0743 8.5276 8.5573 8.5747 8.6129 9.3231 9.3829 10.1685 10.2036 12.1112 12.1767 13.0954 13.1309 13.8297 13.9524 15.6232 15.7188 16.2274 16.2571 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 0.3453 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2481 0.1144 ( 2692 PWs) bands (ev): 2.9795 2.9818 5.4522 5.4637 5.8664 5.8925 6.1101 6.1410 6.1746 6.2135 6.3892 6.4174 6.4758 6.4971 6.7831 6.8443 7.1165 7.3205 7.3880 7.4334 7.5921 7.7180 7.7983 7.8863 7.8975 7.9537 8.0532 8.1639 8.4750 8.5330 8.5791 8.6156 9.0309 9.0913 10.1131 10.1474 11.4183 11.4612 12.2200 12.2829 14.5623 14.5964 15.0639 15.0839 15.8167 15.8604 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2481 0.2289 ( 2685 PWs) bands (ev): 2.8671 2.8694 5.6157 5.6381 5.7545 5.7654 6.0387 6.0452 6.2722 6.2848 6.4083 6.4374 6.5766 6.6772 6.8841 6.9785 7.3060 7.3744 7.4459 7.5788 7.6322 7.7471 7.8875 7.9581 8.2559 8.3037 8.3542 8.4151 8.4386 8.4933 8.6148 8.6433 8.7269 8.7819 9.7057 9.7935 10.4351 10.5063 11.9277 11.9505 14.0875 14.1024 14.2811 14.3035 15.6151 15.6374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1025 ev ! total energy = -272.76720474 Ry Harris-Foulkes estimate = -272.76720471 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.21603810 Ry hartree contribution = 57.88945146 Ry xc contribution = -79.36999125 Ry ewald contribution = -213.07058977 Ry smearing contrib. (-TS) = -0.00003707 Ry convergence has been achieved in 10 iterations Writing output data file Ag3Sb.save init_run : 2.38s CPU 3.31s WALL ( 1 calls) electrons : 51.94s CPU 52.63s WALL ( 1 calls) Called by init_run: wfcinit : 1.91s CPU 2.31s WALL ( 1 calls) potinit : 0.05s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 43.03s CPU 43.51s WALL ( 11 calls) sum_band : 6.62s CPU 6.71s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.11s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.08s WALL ( 11 calls) newd : 1.12s CPU 1.13s WALL ( 11 calls) mix_rho : 0.03s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.09s WALL ( 1035 calls) cegterg : 41.19s CPU 41.56s WALL ( 495 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.82s WALL ( 495 calls) addusdens : 0.33s CPU 0.33s WALL ( 11 calls) Called by *egterg: h_psi : 28.22s CPU 29.21s WALL ( 1914 calls) s_psi : 2.97s CPU 2.96s WALL ( 1914 calls) g_psi : 0.02s CPU 0.04s WALL ( 1374 calls) cdiaghg : 8.12s CPU 7.76s WALL ( 1824 calls) cegterg:over : 1.44s CPU 1.24s WALL ( 1374 calls) cegterg:upda : 0.13s CPU 0.45s WALL ( 1374 calls) cegterg:last : 0.09s CPU 0.24s WALL ( 500 calls) Called by h_psi: h_psi:vloc : 24.96s CPU 25.86s WALL ( 1914 calls) h_psi:vnl : 3.25s CPU 3.31s WALL ( 1914 calls) add_vuspsi : 1.49s CPU 1.87s WALL ( 1914 calls) General routines calbec : 2.31s CPU 1.87s WALL ( 2409 calls) fft : 0.11s CPU 0.21s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 29.02s CPU 29.71s WALL ( 281988 calls) interpolate : 0.05s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 21.83s CPU 20.93s WALL ( 282411 calls) PWSCF : 0m58.06s CPU 1m 1.34s WALL This run was terminated on: 16: 8:40 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=