Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:47: 1 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 23 6 1813 1101 168 Max 35 24 7 1819 1124 179 Sum 1177 845 241 65309 40091 6255 bravais-lattice index = 14 lattice parameter (alat) = 7.4107 a.u. unit-cell volume = 891.9773 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.410749 celldm(2)= 1.000000 celldm(3)= 2.191631 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.191631 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.456281 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Sb read from file: /users/gautes/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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Hf 12.00 178.49000 Hf( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cu 11.00 63.54600 Cu( 1.00) 8 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 = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [1,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1520937), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1520937), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1520937), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1520937), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1520937), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1520937), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1520937), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1520937), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1520937), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1520937), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 65309 G-vectors FFT dimensions: ( 40, 40, 90) Smooth grid: 40091 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 288, 60) NL pseudopotentials 0.45 Mb ( 144, 204) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1814) G-vector shells 0.01 Mb ( 923) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 288, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.37 Mb ( 204, 2, 60) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 49.99439, renormalised to 50.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 5.2 total cpu time spent up to now is 14.1 secs total energy = -432.92377030 Ry Harris-Foulkes estimate = -432.97743357 Ry estimated scf accuracy < 0.09584945 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 3.3 total cpu time spent up to now is 18.9 secs total energy = -432.89785486 Ry Harris-Foulkes estimate = -433.00150844 Ry estimated scf accuracy < 0.25350581 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 3.2 total cpu time spent up to now is 23.2 secs total energy = -432.91853389 Ry Harris-Foulkes estimate = -432.97676366 Ry estimated scf accuracy < 0.26672560 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 2.9 total cpu time spent up to now is 27.2 secs total energy = -432.95398641 Ry Harris-Foulkes estimate = -432.95967483 Ry estimated scf accuracy < 0.02295428 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-05, avg # of iterations = 2.4 total cpu time spent up to now is 30.8 secs total energy = -432.95574228 Ry Harris-Foulkes estimate = -432.95754003 Ry estimated scf accuracy < 0.00694778 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 2.4 total cpu time spent up to now is 34.4 secs total energy = -432.95626654 Ry Harris-Foulkes estimate = -432.95654752 Ry estimated scf accuracy < 0.00163525 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-06, avg # of iterations = 5.0 total cpu time spent up to now is 38.6 secs total energy = -432.95638078 Ry Harris-Foulkes estimate = -432.95641342 Ry estimated scf accuracy < 0.00014124 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 4.1 total cpu time spent up to now is 43.3 secs total energy = -432.95640914 Ry Harris-Foulkes estimate = -432.95641424 Ry estimated scf accuracy < 0.00000970 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 3.2 total cpu time spent up to now is 47.9 secs total energy = -432.95641180 Ry Harris-Foulkes estimate = -432.95641232 Ry estimated scf accuracy < 0.00000216 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-09, avg # of iterations = 2.1 total cpu time spent up to now is 51.5 secs total energy = -432.95641197 Ry Harris-Foulkes estimate = -432.95641200 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 4.2 total cpu time spent up to now is 57.1 secs total energy = -432.95641202 Ry Harris-Foulkes estimate = -432.95641205 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 2.5 total cpu time spent up to now is 61.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5007 PWs) bands (ev): -51.4051 -51.4051 -51.4050 -51.4050 -25.7129 -25.7129 -25.7104 -25.7104 -18.0119 -18.0119 -17.9992 -17.9992 -17.9533 -17.9533 -17.9519 -17.9519 -0.8353 -0.8353 0.7371 0.7371 1.6318 1.6318 6.8397 6.8397 7.1883 7.1883 7.7324 7.7324 7.8957 7.8957 7.9976 7.9976 8.0857 8.0857 8.2817 8.2817 8.8363 8.8363 9.1026 9.1026 9.4894 9.4894 9.7337 9.7337 9.7792 9.7792 9.8460 9.8460 11.1836 11.1836 11.8798 11.8798 11.8927 11.8927 12.5320 12.5320 12.7220 12.7220 12.7669 12.7669 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1521 ( 5000 PWs) bands (ev): -51.4051 -51.4051 -51.4050 -51.4050 -25.7124 -25.7124 -25.7108 -25.7108 -18.0094 -18.0094 -18.0014 -18.0014 -17.9531 -17.9531 -17.9523 -17.9523 -0.6473 -0.6473 0.1724 0.1724 2.1540 2.1540 6.0961 6.0961 7.5497 7.5497 7.7552 7.7552 7.9563 7.9563 8.0000 8.0000 8.0869 8.0869 8.7426 8.7426 8.9098 8.9098 9.2227 9.2227 9.5365 9.5365 9.6127 9.6127 9.7277 9.7277 9.7836 9.7836 10.7627 10.7627 11.5674 11.5674 12.0439 12.0439 12.5041 12.5041 12.6934 12.6934 12.8038 12.8038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2977 0.2977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 5001 PWs) bands (ev): -51.4049 -51.4049 -51.4048 -51.4048 -25.7140 -25.7138 -25.7119 -25.7116 -18.0148 -18.0122 -18.0010 -18.0008 -17.9612 -17.9610 -17.9552 -17.9543 -0.6321 -0.6301 0.8612 0.8777 1.7878 1.7885 6.6055 6.6117 6.9805 7.0116 7.5094 7.5299 7.7881 7.8002 7.8141 7.8864 7.9771 8.0113 8.2328 8.3045 8.3927 8.4136 8.8431 8.8651 9.1403 9.1429 9.5832 9.6125 9.9257 9.9450 10.4888 10.5318 10.9096 10.9207 11.3656 11.4615 12.0064 12.0673 12.4269 12.4498 12.6892 12.7077 12.9297 12.9501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1521 ( 5012 PWs) bands (ev): -51.4049 -51.4049 -51.4048 -51.4048 -25.7136 -25.7134 -25.7123 -25.7121 -18.0133 -18.0104 -18.0028 -18.0023 -17.9614 -17.9612 -17.9553 -17.9544 -0.4485 -0.4473 0.3396 0.3476 2.2413 2.2478 6.1879 6.2112 7.1820 7.2099 7.5205 7.5235 7.7785 7.7909 7.8925 7.8992 8.0153 8.0305 8.2234 8.2365 8.4120 8.4302 8.9494 8.9908 9.1314 9.1792 9.8559 9.8708 9.9903 9.9932 10.1717 10.2392 10.8973 10.9270 11.3717 11.3960 11.6586 11.7376 12.4342 12.4450 12.6476 12.6692 13.0750 13.1015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 5000 PWs) bands (ev): -51.4045 -51.4045 -51.4044 -51.4044 -25.7165 -25.7162 -25.7150 -25.7147 -18.0257 -18.0222 -18.0029 -18.0023 -17.9783 -17.9781 -17.9576 -17.9566 -0.0496 -0.0426 1.2053 1.2407 2.0868 2.0927 5.4530 5.4921 6.3100 6.3306 7.2887 7.3237 7.4504 7.4984 7.5050 7.5381 7.9527 7.9758 8.0829 8.1179 8.2210 8.2352 8.7010 8.7715 9.1190 9.1266 9.3540 9.4100 10.0923 10.1395 10.4753 10.4847 10.6226 10.6518 11.5191 11.5421 12.3821 12.4123 12.5155 12.5175 12.6385 12.6598 13.1545 13.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1521 ( 5003 PWs) bands (ev): -51.4045 -51.4045 -51.4044 -51.4044 -25.7162 -25.7159 -25.7153 -25.7150 -18.0254 -18.0219 -18.0032 -18.0027 -17.9783 -17.9781 -17.9576 -17.9565 0.1207 0.1250 0.7999 0.8147 2.3362 2.3475 5.7934 5.8030 6.1573 6.1581 6.9656 6.9749 7.4894 7.4925 7.8185 7.8392 7.9474 7.9514 8.0514 8.0685 8.1421 8.1777 8.5002 8.5064 9.1273 9.1311 9.6740 9.7323 10.0248 10.0282 10.3556 10.3853 10.7325 10.7774 11.3695 11.3785 12.1513 12.1852 12.3017 12.3110 12.8640 12.8737 13.1432 13.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7953 0.1252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 5008 PWs) bands (ev): -51.4041 -51.4041 -51.4041 -51.4041 -25.7182 -25.7181 -25.7176 -25.7175 -18.0365 -18.0350 -18.0084 -18.0082 -17.9858 -17.9857 -17.9573 -17.9569 0.7846 0.8052 1.5157 1.5925 1.9369 1.9815 5.0080 5.0424 5.4399 5.4527 6.3114 6.3413 7.3326 7.3335 7.6311 7.6655 7.8276 7.8340 7.9888 7.9997 8.1810 8.2102 9.1074 9.1194 9.3166 9.3294 9.4976 9.5112 9.6788 9.7002 10.1061 10.1235 11.1638 11.1835 11.4051 11.4129 12.1851 12.2226 12.9879 13.0726 13.2344 13.2399 13.2702 13.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1521 ( 5005 PWs) bands (ev): -51.4041 -51.4041 -51.4041 -51.4041 -25.7180 -25.7179 -25.7177 -25.7176 -18.0365 -18.0351 -18.0084 -18.0083 -17.9856 -17.9856 -17.9572 -17.9568 0.9396 0.9529 1.3295 1.3525 1.9499 1.9522 4.8071 4.8098 5.8526 5.8842 6.6926 6.7525 7.3191 7.3231 7.4121 7.4376 7.8774 7.8896 8.0446 8.0491 8.1751 8.1833 8.5536 8.5577 9.2020 9.2155 9.3683 9.3745 9.5558 9.5578 10.3407 10.3527 11.0825 11.0905 11.4015 11.4067 12.3216 12.3399 13.0866 13.1220 13.2651 13.3604 13.5722 13.6844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 5009 PWs) bands (ev): -51.4047 -51.4047 -51.4046 -51.4046 -25.7152 -25.7149 -25.7133 -25.7129 -18.0150 -18.0118 -18.0038 -18.0032 -17.9644 -17.9641 -17.9638 -17.9623 -0.4346 -0.4323 0.9860 1.0095 1.9206 1.9211 6.4549 6.4871 7.0394 7.0479 7.4027 7.4101 7.5439 7.5785 7.7668 7.7689 7.9279 7.9882 8.0616 8.0621 8.3875 8.4205 8.6164 8.6526 8.9007 9.0552 9.2050 9.2406 9.8108 9.8507 9.9561 10.0853 11.1187 11.2445 11.4130 11.5122 11.7202 11.9109 12.4234 12.4571 13.1244 13.1537 13.2235 13.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1521 ( 5005 PWs) bands (ev): -51.4047 -51.4047 -51.4046 -51.4046 -25.7149 -25.7145 -25.7136 -25.7133 -18.0135 -18.0099 -18.0052 -18.0049 -17.9650 -17.9645 -17.9632 -17.9620 -0.2565 -0.2542 0.5009 0.5142 2.3134 2.3217 6.2890 6.3212 7.0979 7.1284 7.3430 7.3991 7.5293 7.5717 7.8516 7.8734 7.9043 7.9668 8.0192 8.0495 8.3667 8.3978 8.5803 8.6148 8.9267 9.0639 9.2475 9.4079 9.8082 9.9152 10.2586 10.3697 10.6337 10.7583 11.2546 11.3417 12.0320 12.0830 12.2982 12.3678 13.1229 13.1365 13.4165 13.5116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.3696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 5006 PWs) bands (ev): -51.4043 -51.4043 -51.4042 -51.4042 -25.7177 -25.7173 -25.7163 -25.7159 -18.0239 -18.0199 -18.0058 -18.0032 -17.9830 -17.9823 -17.9664 -17.9651 0.1272 0.1333 1.3180 1.3562 2.1550 2.1606 5.6656 5.7124 6.3712 6.4008 7.2301 7.2760 7.3820 7.4068 7.4942 7.5591 7.8476 7.9733 8.0727 8.1016 8.1758 8.2068 8.2770 8.3414 8.8055 8.8790 9.2559 9.3849 9.5418 9.5662 9.9152 10.0697 10.5224 10.6809 11.4789 11.5441 12.1084 12.2000 12.4986 12.5883 13.1639 13.2000 13.5448 13.5621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1521 ( 5005 PWs) bands (ev): -51.4043 -51.4043 -51.4042 -51.4042 -25.7174 -25.7171 -25.7164 -25.7161 -18.0236 -18.0197 -18.0061 -18.0035 -17.9831 -17.9823 -17.9663 -17.9651 0.2907 0.2963 0.9382 0.9596 2.3734 2.3842 5.9526 5.9722 6.2854 6.3056 6.9953 7.0648 7.2733 7.3201 7.7532 7.7857 7.8656 7.8968 8.0461 8.1092 8.1381 8.1983 8.3368 8.3642 8.5957 8.6501 9.3890 9.4231 9.7561 9.7899 10.0347 10.0924 10.4083 10.4711 11.1574 11.2062 11.8933 11.9421 12.7234 12.7875 13.2818 13.3286 13.5882 13.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 4995 PWs) bands (ev): -51.4039 -51.4039 -51.4039 -51.4039 -25.7194 -25.7192 -25.7187 -25.7184 -18.0345 -18.0329 -18.0072 -18.0061 -17.9940 -17.9926 -17.9659 -17.9648 0.9229 0.9417 1.6104 1.6817 1.9927 2.0327 5.2301 5.2748 5.6225 5.6385 6.3578 6.3719 7.2718 7.2810 7.6329 7.7095 7.7953 7.8305 7.9749 8.0825 8.1934 8.2110 8.5782 8.6175 9.0501 9.1114 9.3182 9.3514 9.6438 9.6891 9.9008 9.9934 10.3315 10.5041 11.2061 11.2580 11.6333 11.6680 13.0354 13.1137 13.3868 13.4716 13.5272 13.5637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1521 ( 5010 PWs) bands (ev): -51.4039 -51.4039 -51.4039 -51.4039 -25.7194 -25.7193 -25.7188 -25.7185 -18.0346 -18.0330 -18.0073 -18.0063 -17.9940 -17.9926 -17.9659 -17.9648 1.0689 1.0833 1.4332 1.4630 2.0076 2.0146 4.9858 5.0094 6.0103 6.0304 6.7693 6.7977 7.1448 7.1890 7.5133 7.5340 7.7914 7.8654 8.0373 8.0918 8.1811 8.2092 8.4554 8.5145 8.8055 8.8322 9.1464 9.2619 9.4960 9.5902 10.0096 10.0767 10.6073 10.7018 10.9364 11.0016 11.7233 11.7817 13.0851 13.2152 13.3757 13.4527 13.5964 13.6141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 4992 PWs) bands (ev): -51.4038 -51.4038 -51.4038 -51.4038 -25.7201 -25.7198 -25.7190 -25.7187 -18.0214 -18.0160 -18.0147 -18.0140 -17.9878 -17.9852 -17.9849 -17.9830 0.6227 0.6272 1.6091 1.6522 2.2491 2.2532 6.1445 6.2243 6.2798 6.3513 6.8174 6.8485 6.9955 7.0269 7.1950 7.2656 7.7277 7.7578 7.9649 7.9729 8.1205 8.1573 8.3964 8.4627 8.5784 8.5962 8.8760 9.0197 9.0998 9.1328 9.7460 9.8974 10.0366 10.1483 11.2566 11.2918 11.4042 11.4612 12.5858 12.6746 13.5267 13.5317 13.8301 13.8515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1521 ( 5006 PWs) bands (ev): -51.4038 -51.4038 -51.4038 -51.4038 -25.7201 -25.7198 -25.7191 -25.7188 -18.0215 -18.0159 -18.0154 -18.0134 -17.9883 -17.9862 -17.9842 -17.9825 0.7665 0.7752 1.3065 1.3379 2.3858 2.3950 6.1216 6.1669 6.4665 6.5157 6.7127 6.7882 6.8765 6.9463 7.4786 7.5463 7.6764 7.6987 7.8831 7.9638 8.0943 8.1571 8.4133 8.4995 8.5521 8.5803 8.9130 9.0032 9.3133 9.3506 9.6706 9.7117 9.9596 10.0320 10.8237 10.8626 11.3848 11.4344 12.9747 13.1342 13.5382 13.5556 13.9107 13.9543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 5021 PWs) bands (ev): -51.4035 -51.4035 -51.4035 -51.4035 -25.7222 -25.7220 -25.7214 -25.7211 -18.0305 -18.0286 -18.0150 -18.0111 -18.0012 -18.0000 -17.9843 -17.9830 1.2953 1.3079 1.8480 1.9014 2.1008 2.1287 5.8289 5.8911 6.0921 6.1189 6.3459 6.3673 7.0029 7.0704 7.3993 7.4654 7.7166 7.8346 7.9451 8.0810 8.1087 8.1654 8.2306 8.2825 8.6217 8.7766 9.0098 9.0640 9.2050 9.2287 9.4396 9.6124 9.6402 9.6997 10.3556 10.4063 11.0501 11.0542 12.7967 12.8813 13.6291 13.6873 13.8301 13.8692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1521 ( 5022 PWs) bands (ev): -51.4035 -51.4035 -51.4035 -51.4035 -25.7222 -25.7220 -25.7214 -25.7211 -18.0306 -18.0287 -18.0149 -18.0110 -18.0013 -18.0001 -17.9842 -17.9830 1.4120 1.4278 1.7023 1.7384 2.1273 2.1359 5.4924 5.5406 6.1632 6.2149 6.6399 6.6843 7.1991 7.2276 7.4045 7.4451 7.7336 7.7599 7.8935 7.9105 8.1978 8.2520 8.3099 8.3617 8.6373 8.6933 8.9495 9.0250 9.1269 9.2701 9.3861 9.4227 9.7099 9.8900 10.4986 10.5529 10.8125 10.8396 12.9952 13.1643 13.5700 13.6535 13.7274 13.7881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0107 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 5022 PWs) bands (ev): -51.4031 -51.4031 -51.4031 -51.4031 -25.7240 -25.7240 -25.7235 -25.7235 -18.0294 -18.0274 -18.0259 -18.0256 -17.9993 -17.9979 -17.9964 -17.9956 1.7541 1.7622 2.0652 2.0875 2.0974 2.1040 6.1990 6.2147 6.2778 6.2905 6.5363 6.5894 6.8528 6.9150 7.2990 7.3289 7.6213 7.6944 7.8948 7.9478 8.1871 8.2020 8.2570 8.3420 8.5182 8.5789 8.6068 8.7836 8.8101 8.8925 9.1286 9.1795 9.1969 9.3474 9.3955 9.4184 10.9258 10.9388 12.9683 13.0738 13.6947 13.7616 13.8735 13.8993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1521 ( 5027 PWs) bands (ev): -51.4031 -51.4031 -51.4031 -51.4031 -25.7241 -25.7240 -25.7236 -25.7235 -18.0295 -18.0271 -18.0263 -18.0255 -17.9992 -17.9976 -17.9968 -17.9957 1.8242 1.8364 1.9699 1.9973 2.1366 2.1408 5.9878 6.0184 6.2567 6.2616 6.2853 6.3126 6.8736 6.8874 7.5970 7.6157 7.7477 7.7962 7.8638 7.8916 8.2138 8.2306 8.3622 8.4696 8.5863 8.5988 8.6647 8.7276 8.8950 8.9416 9.1724 9.2110 9.3559 9.4185 9.6967 9.7322 10.7701 10.7753 13.1441 13.2606 13.5766 13.6451 13.8112 13.8515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1968 0.1434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7510 ev ! total energy = -432.95641203 Ry Harris-Foulkes estimate = -432.95641203 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.11593621 Ry hartree contribution = 90.16723005 Ry xc contribution = -164.67761678 Ry ewald contribution = -239.32991432 Ry smearing contrib. (-TS) = -0.00017476 Ry convergence has been achieved in 12 iterations Writing output data file Hf2CuSb3.save init_run : 4.17s CPU 2.20s WALL ( 1 calls) electrons : 107.56s CPU 56.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.79s CPU 1.45s WALL ( 1 calls) potinit : 0.19s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 86.29s CPU 45.33s WALL ( 13 calls) sum_band : 16.32s CPU 8.69s WALL ( 13 calls) v_of_rho : 0.13s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.12s CPU 0.06s WALL ( 13 calls) newd : 5.10s CPU 2.64s WALL ( 13 calls) mix_rho : 0.15s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.17s WALL ( 540 calls) cegterg : 81.56s CPU 42.90s WALL ( 260 calls) Called by sum_band: sum_band:bec : 5.67s CPU 2.84s WALL ( 260 calls) addusdens : 1.81s CPU 1.10s WALL ( 13 calls) Called by *egterg: h_psi : 46.49s CPU 24.91s WALL ( 1151 calls) s_psi : 5.24s CPU 2.65s WALL ( 1151 calls) g_psi : 0.07s CPU 0.04s WALL ( 871 calls) cdiaghg : 23.36s CPU 11.93s WALL ( 1111 calls) cegterg:over : 3.08s CPU 1.61s WALL ( 871 calls) cegterg:upda : 2.49s CPU 1.28s WALL ( 871 calls) cegterg:last : 0.81s CPU 0.42s WALL ( 260 calls) cdiaghg:chol : 1.37s CPU 0.66s WALL ( 1111 calls) cdiaghg:inve : 0.74s CPU 0.38s WALL ( 1111 calls) cdiaghg:para : 1.27s CPU 0.68s WALL ( 2222 calls) Called by h_psi: h_psi:vloc : 35.46s CPU 19.22s WALL ( 1151 calls) h_psi:vnl : 10.94s CPU 5.64s WALL ( 1151 calls) add_vuspsi : 6.77s CPU 3.45s WALL ( 1151 calls) General routines calbec : 5.63s CPU 2.96s WALL ( 1411 calls) fft : 0.46s CPU 0.25s WALL ( 397 calls) ffts : 0.05s CPU 0.03s WALL ( 104 calls) fftw : 39.78s CPU 21.55s WALL ( 196948 calls) interpolate : 0.10s CPU 0.06s WALL ( 104 calls) Parallel routines fft_scatter : 21.07s CPU 11.26s WALL ( 197449 calls) PWSCF : 1m55.94s CPU 1m 3.67s WALL This run was terminated on: 2:48: 4 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=