Program PWSCF v.5.1.1 starts on 6Oct2015 at 11: 6:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 24 10 3 1040 272 45 Max 25 11 4 1051 289 50 Sum 1189 499 151 50199 13439 2261 bravais-lattice index = 14 lattice parameter (alat) = 6.4090 a.u. unit-cell volume = 340.9871 (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)= 6.409006 celldm(2)= 1.000000 celldm(3)= 1.495669 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 1.495669 ) 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 0.668597 ) 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 0.1337195), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2674389), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1337195), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2674389), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1337195), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2674389), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1337195), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2674389), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1337195), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2674389), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1337195), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2674389), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1337195), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2674389), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1337195), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2674389), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1337195), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2674389), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1337195), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2674389), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1337195), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2674389), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1337195), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2674389), 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: 50199 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 13439 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 68, 28) NL pseudopotentials 0.03 Mb ( 34, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1049) G-vector shells 0.00 Mb ( 491) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 68, 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 41.5 secs per-process dynamical memory: 33.4 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 46.5 secs total energy = -117.71058559 Ry Harris-Foulkes estimate = -118.11619108 Ry estimated scf accuracy < 0.90726341 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 1.9 total cpu time spent up to now is 48.8 secs total energy = -117.89288111 Ry Harris-Foulkes estimate = -117.90862843 Ry estimated scf accuracy < 0.05376767 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 2.8 total cpu time spent up to now is 51.1 secs total energy = -117.89005135 Ry Harris-Foulkes estimate = -117.89874812 Ry estimated scf accuracy < 0.01948377 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-05, avg # of iterations = 2.1 total cpu time spent up to now is 53.1 secs total energy = -117.89257126 Ry Harris-Foulkes estimate = -117.89301092 Ry estimated scf accuracy < 0.00202920 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 3.8 total cpu time spent up to now is 55.7 secs total energy = -117.89265289 Ry Harris-Foulkes estimate = -117.89284843 Ry estimated scf accuracy < 0.00056699 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 2.6 total cpu time spent up to now is 58.0 secs total energy = -117.89276277 Ry Harris-Foulkes estimate = -117.89279930 Ry estimated scf accuracy < 0.00017778 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.89E-07, avg # of iterations = 1.2 total cpu time spent up to now is 59.7 secs total energy = -117.89274603 Ry Harris-Foulkes estimate = -117.89277382 Ry estimated scf accuracy < 0.00006010 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 2.2 total cpu time spent up to now is 61.8 secs total energy = -117.89276297 Ry Harris-Foulkes estimate = -117.89276092 Ry estimated scf accuracy < 0.00000124 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-09, avg # of iterations = 4.0 total cpu time spent up to now is 64.8 secs total energy = -117.89276481 Ry Harris-Foulkes estimate = -117.89276375 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.1 total cpu time spent up to now is 66.6 secs total energy = -117.89276540 Ry Harris-Foulkes estimate = -117.89276482 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.61E-10, avg # of iterations = 2.1 total cpu time spent up to now is 68.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1689 PWs) bands (ev): -13.1464 -13.1464 -3.3710 -3.3710 -2.0445 -2.0445 0.6080 0.6080 1.2796 1.2796 1.6506 1.6506 1.8312 1.8312 2.0217 2.0217 2.6648 2.6648 2.9491 2.9491 10.9512 10.9512 11.8559 11.8559 11.9381 11.9381 13.3292 13.3292 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 0.1337 ( 1676 PWs) bands (ev): -13.1168 -13.1168 -4.1573 -4.1573 -1.0369 -1.0369 0.5103 0.5103 0.9936 0.9936 1.2168 1.2168 1.7592 1.7592 2.7473 2.7473 2.9503 2.9503 3.2317 3.2317 10.3405 10.3405 11.3016 11.3016 11.4197 11.4197 13.4088 13.4088 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 0.2674 ( 1670 PWs) bands (ev): -13.0674 -13.0674 -4.8444 -4.8444 0.0688 0.0688 0.3175 0.3175 0.6734 0.6734 1.0296 1.0296 1.7370 1.7370 2.9521 2.9521 3.4759 3.4759 3.9674 3.9674 9.5257 9.5257 10.4306 10.4306 10.5890 10.5890 13.1232 13.1232 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 ( 1677 PWs) bands (ev): -13.1194 -13.1189 -3.3545 -3.3410 -2.0011 -1.9645 0.6608 0.7163 1.2631 1.2731 1.4453 1.6802 1.7901 1.8042 1.9461 2.0936 2.6162 2.6301 2.9903 2.9962 10.9135 11.0572 11.5505 11.7581 11.8550 11.8809 13.5561 13.6075 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 0.1337 ( 1676 PWs) bands (ev): -13.0901 -13.0896 -4.1200 -4.1181 -1.0136 -0.9872 0.5134 0.5519 0.9215 0.9363 1.2577 1.3330 1.7416 1.7516 2.6857 2.7197 2.9695 2.9777 3.1922 3.1984 10.3086 10.3969 11.0582 11.2082 11.3134 11.3402 13.5933 13.6246 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 0.2674 ( 1685 PWs) bands (ev): -13.0413 -13.0410 -4.8008 -4.8004 -0.0492 -0.0023 0.3583 0.3757 0.6560 0.6563 1.1426 1.1900 1.7419 1.7447 2.9838 2.9850 3.4082 3.4410 3.9203 3.9223 9.5225 9.5385 10.2286 10.2494 10.4605 10.4711 13.3633 13.3961 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 ( 1668 PWs) bands (ev): -13.0496 -13.0488 -3.2989 -3.2778 -1.8465 -1.7837 0.6219 0.7397 1.1478 1.1875 1.2326 1.4693 1.6942 1.6985 2.2627 2.2784 2.5393 2.6624 3.1867 3.2016 10.7447 10.8934 11.0685 11.3347 11.7489 11.7728 14.0570 14.1788 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 0.1337 ( 1672 PWs) bands (ev): -13.0211 -13.0204 -4.0238 -4.0206 -0.9215 -0.8722 0.3676 0.3830 0.8071 0.8266 1.4815 1.4967 1.7409 1.8713 2.6474 2.7311 2.9566 3.0146 3.2494 3.2781 9.9518 9.9683 10.9096 10.9936 11.1864 11.2139 14.0512 14.1198 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 0.2674 ( 1682 PWs) bands (ev): -12.9738 -12.9732 -4.6899 -4.6891 -0.2978 -0.2456 0.3812 0.4198 0.6394 0.6530 1.4713 1.4752 1.8724 1.9097 3.1126 3.1198 3.2870 3.3622 3.8313 3.8431 8.9456 9.0662 10.1416 10.1807 10.2745 10.2969 13.9950 14.0476 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): -12.9681 -12.9674 -3.2283 -3.2089 -1.6296 -1.5631 0.3497 0.4113 1.0092 1.0963 1.1077 1.1991 1.5696 1.5800 2.2492 2.2589 3.1240 3.1819 3.7459 3.7833 9.9082 10.2531 10.4950 10.7297 11.6135 11.6309 13.8772 13.9031 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 0.1337 ( 1680 PWs) bands (ev): -12.9406 -12.9399 -3.9134 -3.9102 -0.7748 -0.7104 0.0196 0.0455 0.7294 0.7379 1.4337 1.4472 1.7999 1.9226 2.8008 2.8109 3.1708 3.2427 3.7303 3.7658 8.9009 9.0343 10.9065 10.9144 11.0830 11.1249 13.7224 13.7669 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 0.2674 ( 1685 PWs) bands (ev): -12.8949 -12.8944 -4.5634 -4.5626 -0.5676 -0.5377 0.3446 0.3646 0.6595 0.6825 1.4618 1.4689 2.4087 2.4757 3.2141 3.2500 3.4814 3.6035 3.8226 3.8484 7.7846 7.9325 10.0150 10.0242 10.5875 10.6242 14.1477 14.1955 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 ( 1680 PWs) bands (ev): -12.9136 -12.9133 -3.1746 -3.1667 -1.4439 -1.4124 0.1249 0.1391 0.9031 0.9560 1.0420 1.0513 1.4964 1.5014 2.1724 2.1727 3.4556 3.4619 4.8129 4.8624 8.6147 8.7504 10.3260 10.4060 11.5350 11.5409 13.4971 13.5177 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 0.1337 ( 1685 PWs) bands (ev): -12.8867 -12.8865 -3.8399 -3.8385 -0.5910 -0.5315 -0.3011 -0.2555 0.6803 0.6828 1.3571 1.3611 1.7554 1.7947 2.7632 2.7674 3.4843 3.4925 4.7222 4.7805 7.7220 7.8188 10.8457 10.8481 11.0280 11.0602 12.8937 12.9253 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 0.2674 ( 1689 PWs) bands (ev): -12.8422 -12.8420 -4.4803 -4.4799 -0.7391 -0.7301 0.3057 0.3113 0.6889 0.6985 1.3953 1.3979 2.6092 2.6347 3.3280 3.3382 3.7646 3.7762 4.5135 4.5972 6.5224 6.6359 9.8629 9.8666 11.3181 11.3254 12.4664 12.5230 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 ( 1661 PWs) bands (ev): -13.0709 -13.0701 -3.3165 -3.2965 -1.8967 -1.8392 0.6671 0.7786 1.2042 1.2398 1.2648 1.5202 1.7242 1.7429 2.1118 2.2399 2.5320 2.5620 3.1259 3.1482 10.8189 11.0688 11.1528 11.5037 11.7533 11.7827 13.9417 14.0407 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 0.1337 ( 1680 PWs) bands (ev): -13.0422 -13.0415 -4.0530 -4.0500 -0.9521 -0.9083 0.4399 0.4683 0.8269 0.8531 1.4360 1.4976 1.7320 1.7776 2.6147 2.6901 2.9691 3.0127 3.2063 3.2420 10.1402 10.1795 10.9128 11.0386 11.1886 11.2191 13.9399 13.9993 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 0.2674 ( 1685 PWs) bands (ev): -12.9944 -12.9939 -4.7235 -4.7228 -0.2180 -0.1621 0.3749 0.4138 0.6415 0.6508 1.4220 1.4462 1.7677 1.7782 3.0627 3.0679 3.3298 3.3861 3.8531 3.8557 9.2133 9.3125 10.1175 10.1541 10.2805 10.2984 13.8165 13.8665 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 ( 1677 PWs) bands (ev): -12.9950 -12.9942 -3.2527 -3.2311 -1.7082 -1.6384 0.4894 0.5769 1.0669 1.1356 1.1828 1.3050 1.5198 1.6474 2.3044 2.4033 2.6795 2.7784 3.5485 3.5954 10.4387 10.6004 10.8831 10.9143 11.5501 11.5979 14.2056 14.2718 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 0.1337 ( 1682 PWs) bands (ev): -12.9672 -12.9665 -3.9498 -3.9463 -0.8305 -0.7700 0.1904 0.2028 0.7162 0.7364 1.5066 1.5471 1.7966 1.9391 2.7082 2.7844 2.9183 2.9947 3.5577 3.6136 9.4274 9.5269 10.8459 10.8608 11.0912 11.1262 14.2144 14.2549 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 0.2674 ( 1678 PWs) bands (ev): -12.9210 -12.9204 -4.6048 -4.6040 -0.4490 -0.4083 0.3189 0.3462 0.6574 0.6871 1.5679 1.5893 2.1202 2.1709 3.0942 3.1304 3.4659 3.5112 3.7940 3.8195 8.3473 8.4897 9.9323 9.9574 10.4217 10.4669 14.4957 14.5469 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 ( 1673 PWs) bands (ev): -12.9266 -12.9261 -3.1899 -3.1753 -1.5016 -1.4471 0.2499 0.2828 0.9557 1.0080 1.0456 1.1579 1.3401 1.5602 2.1811 2.2874 3.2019 3.2327 4.3970 4.4580 9.3630 9.6157 10.4240 10.5881 11.3752 11.4231 13.5854 13.6396 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 0.1337 ( 1682 PWs) bands (ev): -12.8996 -12.8992 -3.8579 -3.8553 -0.6625 -0.5959 -0.1300 -0.0892 0.6179 0.6336 1.4229 1.4711 1.7912 1.8686 2.7362 2.7810 3.2301 3.2719 4.3299 4.3984 8.3827 8.5149 10.6518 10.6761 11.1121 11.1514 13.2799 13.3416 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 0.2674 ( 1683 PWs) bands (ev): -12.8548 -12.8544 -4.5000 -4.4994 -0.6397 -0.6204 0.2266 0.2488 0.6926 0.7205 1.4989 1.5204 2.5421 2.5997 3.1514 3.2027 3.6403 3.6923 4.1830 4.2633 7.2219 7.3591 9.6409 9.6759 11.0054 11.0188 13.3608 13.4353 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 ( 1692 PWs) bands (ev): -12.8992 -12.8990 -3.1602 -3.1565 -1.3917 -1.3786 0.1473 0.1563 0.9142 0.9362 0.9671 1.1052 1.2800 1.5258 2.1296 2.2407 3.3887 3.4020 5.0644 5.0655 8.6684 8.6967 10.3879 10.4123 11.3106 11.3556 13.3379 13.3769 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 0.1337 ( 1685 PWs) bands (ev): -12.8725 -12.8723 -3.8207 -3.8199 -0.4956 -0.4807 -0.3041 -0.3034 0.5798 0.5927 1.3828 1.4314 1.7681 1.7942 2.7048 2.7518 3.4093 3.4275 4.9799 4.9806 7.7434 7.7600 10.5618 10.6009 11.1423 11.1549 12.8252 12.8358 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 0.2674 ( 1688 PWs) bands (ev): -12.8282 -12.8281 -4.4583 -4.4583 -0.7087 -0.7077 0.1847 0.2078 0.7093 0.7316 1.4618 1.4826 2.6262 2.6462 3.2463 3.2810 3.6863 3.7239 4.8145 4.8261 6.5096 6.5239 9.5199 9.5597 11.9314 11.9327 11.9637 11.9819 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): -12.9319 -12.9313 -3.1962 -3.1790 -1.5255 -1.4631 0.3594 0.3991 0.9784 1.0099 1.0455 1.2127 1.2865 1.5202 2.2906 2.4159 2.9082 2.9441 4.2717 4.3338 9.8724 10.1898 10.5295 10.7367 11.1952 11.2616 13.7395 13.7408 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 0.1337 ( 1678 PWs) bands (ev): -12.9048 -12.9043 -3.8652 -3.8621 -0.6850 -0.6176 -0.0025 0.0353 0.5303 0.5480 1.5104 1.5665 1.8318 1.9132 2.7547 2.7975 2.9725 2.9926 4.2222 4.2913 8.8286 8.9581 10.4020 10.4405 11.1963 11.2164 13.8685 13.9265 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 0.2674 ( 1673 PWs) bands (ev): -12.8599 -12.8594 -4.5078 -4.5072 -0.5531 -0.5264 0.1440 0.1584 0.7044 0.7357 1.6361 1.6683 2.4220 2.4792 3.0098 3.0740 3.5884 3.6367 4.1219 4.2019 7.6781 7.8160 9.3580 9.3898 10.9165 10.9359 14.2052 14.2828 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 ( 1681 PWs) bands (ev): -12.8901 -12.8898 -3.1550 -3.1473 -1.3788 -1.3486 0.3049 0.3224 0.8031 0.8893 0.9931 1.0842 1.1718 1.4265 2.2456 2.3758 3.1597 3.1780 4.9212 4.9542 9.4465 9.5784 10.5723 10.6567 10.8886 10.9950 12.6178 12.6745 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 0.1337 ( 1682 PWs) bands (ev): -12.8635 -12.8632 -3.8093 -3.8077 -0.5117 -0.4619 -0.1504 -0.1125 0.3653 0.3760 1.4939 1.5667 1.8139 1.8525 2.6805 2.7637 3.1669 3.1920 4.8356 4.8721 8.4009 8.4701 9.9752 10.0374 11.4410 11.4570 12.9931 13.0351 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 0.2674 ( 1680 PWs) bands (ev): -12.8194 -12.8192 -4.4444 -4.4442 -0.5719 -0.5616 -0.0291 -0.0143 0.7406 0.7609 1.6407 1.6757 2.6242 2.6660 3.0663 3.1212 3.5449 3.5996 4.6683 4.7101 7.1910 7.2608 8.8483 8.8995 11.7072 11.7276 12.8925 12.9556 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 ( 1689 PWs) bands (ev): -12.8755 -12.8755 -3.1387 -3.1387 -1.3195 -1.3195 0.5143 0.5259 0.5259 0.5922 1.0599 1.0599 1.1400 1.3191 2.3215 2.4449 3.1454 3.1454 5.0452 5.0452 10.1222 10.1222 10.3336 10.5675 11.0135 11.0135 11.3365 11.5614 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 0.1337 ( 1674 PWs) bands (ev): -12.8490 -12.8490 -3.7896 -3.7896 -0.4230 -0.4230 -0.0003 -0.0003 0.1078 0.1251 1.5370 1.6292 1.8332 1.8332 2.6862 2.7850 3.1372 3.1372 4.9514 4.9514 8.9630 8.9630 9.2540 9.3352 12.0259 12.0259 12.3691 12.4421 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 0.2674 ( 1680 PWs) bands (ev): -12.8053 -12.8053 -4.4225 -4.4225 -0.4184 -0.4184 -0.2544 -0.2491 0.7679 0.7679 1.7203 1.7625 2.6899 2.6899 3.0714 3.0714 3.4722 3.5390 4.7709 4.7709 7.7881 7.7881 8.0203 8.0789 12.3993 12.3993 12.9466 12.9466 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 5.9029 ev ! total energy = -117.89276609 Ry Harris-Foulkes estimate = -117.89276542 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -22.94399178 Ry hartree contribution = 25.08676361 Ry xc contribution = -41.90126155 Ry ewald contribution = -78.13427637 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AuCN.save init_run : 5.37s CPU 15.79s WALL ( 1 calls) electrons : 24.98s CPU 27.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 2.29s WALL ( 1 calls) potinit : 0.29s CPU 1.50s WALL ( 1 calls) Called by electrons: c_bands : 20.10s CPU 20.40s WALL ( 11 calls) sum_band : 3.36s CPU 3.81s WALL ( 11 calls) v_of_rho : 0.14s CPU 1.01s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.67s WALL ( 12 calls) newd : 1.17s CPU 1.36s WALL ( 12 calls) mix_rho : 0.25s CPU 1.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.15s WALL ( 828 calls) cegterg : 19.29s CPU 19.30s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.30s WALL ( 396 calls) addusdens : 0.35s CPU 0.35s WALL ( 11 calls) Called by *egterg: h_psi : 11.20s CPU 12.35s WALL ( 1402 calls) s_psi : 0.75s CPU 0.90s WALL ( 1402 calls) g_psi : 0.00s CPU 0.02s WALL ( 970 calls) cdiaghg : 4.31s CPU 4.10s WALL ( 1366 calls) cegterg:over : 1.39s CPU 1.16s WALL ( 970 calls) cegterg:upda : 0.02s CPU 0.13s WALL ( 970 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 396 calls) Called by h_psi: h_psi:vloc : 9.29s CPU 9.84s WALL ( 1402 calls) h_psi:vnl : 1.90s CPU 2.49s WALL ( 1402 calls) add_vuspsi : 0.29s CPU 0.60s WALL ( 1402 calls) General routines calbec : 2.20s CPU 2.20s WALL ( 1798 calls) fft : 0.48s CPU 1.38s WALL ( 356 calls) ffts : 0.02s CPU 0.06s WALL ( 92 calls) fftw : 10.44s CPU 10.94s WALL ( 132856 calls) interpolate : 0.16s CPU 0.20s WALL ( 92 calls) Parallel routines fft_scatter : 7.32s CPU 8.13s WALL ( 133304 calls) PWSCF : 0m37.69s CPU 1m12.63s WALL This run was terminated on: 11: 7:35 6Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=