Program PWSCF v.5.1.1 starts on 31Jul2015 at 6:55:56 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 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 64 57 16 1684 1415 212 Max 66 58 17 1685 1427 215 Sum 3091 2749 769 80841 68281 10231 bravais-lattice index = 14 lattice parameter (alat) = 14.1312 a.u. unit-cell volume = 1429.6011 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 224.0000 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)= 14.131182 celldm(2)= 1.000000 celldm(3)= 0.584990 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 0.584990 ) 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 1.709430 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 La 3.00 138.90550 La( 1.00) Cl 7.00 35.45300 Cl( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2924952 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2924952 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2924952 ) 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -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 [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2924952 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2924952 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2924952 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 the symmetry operations in each class: E 1 C2 2 C6 3 C6^5 4 C3 5 C3^2 6 i 7 s_h 8 S3^5 9 S3 10 S6^5 11 S6 12 -E -1 -C2 -2 -C6 -3 -C6^5 -4 -C3 -5 -C3^2 -6 -i -7 -s_h -8 -S3^5 -9 -S3 -10 -S6^5 -11 -S6 -12 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2849049), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5698099), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8547148), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2849049), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5698099), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8547148), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2849049), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5698099), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8547148), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2849049), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5698099), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8547148), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 80841 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 68281 G-vectors FFT dimensions: ( 64, 64, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 370, 58) NL pseudopotentials 0.75 Mb ( 185, 264) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1685) G-vector shells 0.01 Mb ( 826) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 370, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.47 Mb ( 264, 2, 58) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 47.98276, renormalised to 48.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 39.8 secs per-process dynamical memory: 49.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.72E-04, avg # of iterations = 2.0 total cpu time spent up to now is 56.1 secs total energy = -219.37078196 Ry Harris-Foulkes estimate = -219.46563523 Ry estimated scf accuracy < 0.26114819 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 1.9 total cpu time spent up to now is 63.3 secs total energy = -219.37828582 Ry Harris-Foulkes estimate = -219.39471094 Ry estimated scf accuracy < 0.04705371 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.80E-05, avg # of iterations = 3.4 total cpu time spent up to now is 72.6 secs total energy = -219.39101199 Ry Harris-Foulkes estimate = -219.39162582 Ry estimated scf accuracy < 0.00616572 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 4.7 total cpu time spent up to now is 82.6 secs total energy = -219.39222032 Ry Harris-Foulkes estimate = -219.39259022 Ry estimated scf accuracy < 0.00260075 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-06, avg # of iterations = 4.8 total cpu time spent up to now is 93.5 secs total energy = -219.39274232 Ry Harris-Foulkes estimate = -219.39320637 Ry estimated scf accuracy < 0.00089868 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 3.1 total cpu time spent up to now is 102.2 secs total energy = -219.39295441 Ry Harris-Foulkes estimate = -219.39296289 Ry estimated scf accuracy < 0.00002840 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-08, avg # of iterations = 5.0 total cpu time spent up to now is 114.8 secs total energy = -219.39298934 Ry Harris-Foulkes estimate = -219.39299603 Ry estimated scf accuracy < 0.00001396 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 123.6 secs total energy = -219.39299417 Ry Harris-Foulkes estimate = -219.39299555 Ry estimated scf accuracy < 0.00000339 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-09, avg # of iterations = 2.1 total cpu time spent up to now is 131.5 secs total energy = -219.39299504 Ry Harris-Foulkes estimate = -219.39299515 Ry estimated scf accuracy < 0.00000028 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.77E-10, avg # of iterations = 4.9 total cpu time spent up to now is 143.4 secs total energy = -219.39299522 Ry Harris-Foulkes estimate = -219.39299524 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.6 total cpu time spent up to now is 151.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8527 PWs) bands (ev): -11.5897 -11.5897 -10.7772 -10.7772 -10.7682 -10.7682 -10.7582 -10.7582 -10.7457 -10.7457 -10.6616 -10.6616 -0.8339 -0.8339 -0.5765 -0.5765 -0.2184 -0.2184 -0.1789 -0.1789 0.2138 0.2138 0.2232 0.2232 0.2256 0.2256 0.6147 0.6147 0.6774 0.6774 0.6972 0.6972 0.7217 0.7217 0.8558 0.8558 1.4065 1.4065 1.4080 1.4080 1.6875 1.6875 1.9890 1.9890 2.1721 2.1721 2.2004 2.2004 6.5723 6.5723 6.7221 6.7221 6.8809 6.8809 7.5372 7.5372 7.6578 7.6578 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 k = 0.0000 0.0000 0.2849 ( 8527 PWs) bands (ev): -11.4917 -11.4917 -10.7904 -10.7904 -10.7808 -10.7808 -10.7728 -10.7728 -10.7628 -10.7628 -10.6748 -10.6748 -0.7882 -0.7882 -0.3828 -0.3828 -0.2228 -0.2228 -0.2225 -0.2225 -0.2143 -0.2143 -0.1782 -0.1782 0.3031 0.3031 0.6158 0.6158 0.6358 0.6358 0.8588 0.8588 1.1568 1.1568 1.1777 1.1777 1.4453 1.4453 1.4511 1.4511 1.6567 1.6567 1.7139 1.7139 1.9849 1.9849 2.0668 2.0668 6.7092 6.7092 6.7479 6.7479 6.8707 6.8707 7.5672 7.5672 7.6112 7.6112 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 k = 0.0000 0.0000 0.5698 ( 8520 PWs) bands (ev): -11.2439 -11.2439 -10.8162 -10.8162 -10.8069 -10.8069 -10.8019 -10.8019 -10.7970 -10.7970 -10.7551 -10.7551 -0.6065 -0.6065 -0.5153 -0.5153 -0.5026 -0.5026 -0.3220 -0.3220 -0.2822 -0.2822 0.0154 0.0154 0.5181 0.5181 0.6470 0.6470 0.6681 0.6681 0.6755 0.6755 1.2515 1.2515 1.3167 1.3167 1.3356 1.3356 1.5059 1.5059 1.5600 1.5600 1.5748 1.5748 1.8509 1.8509 1.8944 1.8944 7.0699 7.0699 7.0810 7.0810 7.1463 7.1463 7.8497 7.8498 7.9347 7.9348 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 k = 0.0000 0.0000-0.8547 ( 8538 PWs) bands (ev): -10.9613 -10.9613 -10.9613 -10.9613 -10.8215 -10.8215 -10.8215 -10.8215 -10.8154 -10.8154 -10.8154 -10.8154 -0.5014 -0.5014 -0.5014 -0.5014 -0.4685 -0.4685 -0.4685 -0.4685 -0.1998 -0.1998 -0.1998 -0.1998 0.6373 0.6373 0.6373 0.6373 0.9223 0.9223 0.9223 0.9223 0.9586 0.9586 0.9586 0.9586 1.3005 1.3005 1.3005 1.3005 1.7514 1.7514 1.7514 1.7514 1.7615 1.7615 1.7615 1.7615 7.5101 7.5101 7.5101 7.5101 7.7551 7.7551 7.7552 7.7554 7.8185 7.8185 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 k = 0.0000 0.2887-0.0000 ( 8562 PWs) bands (ev): -11.5079 -11.5079 -10.9605 -10.9605 -10.8382 -10.8382 -10.7432 -10.7432 -10.6651 -10.6651 -10.5917 -10.5917 -0.8466 -0.8466 -0.5999 -0.5999 -0.2508 -0.2508 -0.1186 -0.1186 0.0226 0.0226 0.0683 0.0683 0.2286 0.2286 0.3876 0.3876 0.7922 0.7922 0.8882 0.8882 1.0256 1.0256 1.1076 1.1076 1.3144 1.3144 1.4300 1.4300 1.7990 1.7990 1.9269 1.9269 1.9599 1.9599 2.1561 2.1561 6.6894 6.6894 6.7831 6.7831 6.9805 6.9805 7.4555 7.4556 7.5852 7.5857 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 k = 0.0000 0.2887 0.2849 ( 8536 PWs) bands (ev): -11.4181 -11.4181 -10.9410 -10.9410 -10.8423 -10.8423 -10.7555 -10.7555 -10.6930 -10.6930 -10.6273 -10.6273 -0.7381 -0.7381 -0.6075 -0.6075 -0.5235 -0.5235 -0.2655 -0.2655 -0.0241 -0.0241 0.0667 0.0667 0.3293 0.3293 0.6002 0.6002 0.7900 0.7900 0.8603 0.8603 1.1488 1.1488 1.1809 1.1809 1.3325 1.3325 1.4154 1.4154 1.5490 1.5490 1.8132 1.8132 2.0147 2.0147 2.1415 2.1415 6.7889 6.7889 6.8550 6.8550 6.9993 6.9993 7.4758 7.4758 7.6384 7.6384 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 k = 0.0000 0.2887 0.5698 ( 8506 PWs) bands (ev): -11.1934 -11.1934 -10.8972 -10.8972 -10.8441 -10.8441 -10.7916 -10.7916 -10.7596 -10.7596 -10.7330 -10.7330 -0.8539 -0.8539 -0.6522 -0.6522 -0.4922 -0.4922 -0.2259 -0.2259 -0.1104 -0.1104 0.1758 0.1758 0.1881 0.1881 0.4975 0.4975 0.6739 0.6739 1.0413 1.0413 1.0744 1.0744 1.2296 1.2296 1.4440 1.4440 1.4976 1.4976 1.5991 1.5991 1.6868 1.6868 1.8571 1.8571 2.0356 2.0356 7.1031 7.1031 7.1952 7.1952 7.2659 7.2659 7.8333 7.8333 7.9319 7.9319 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 k = 0.0000 0.2887-0.8547 ( 8522 PWs) bands (ev): -10.9425 -10.9425 -10.9423 -10.9423 -10.8333 -10.8333 -10.8313 -10.8313 -10.8214 -10.8214 -10.8196 -10.8196 -0.7608 -0.7608 -0.7554 -0.7554 -0.4583 -0.4583 -0.4499 -0.4499 0.1128 0.1128 0.1165 0.1165 0.2297 0.2297 0.2355 0.2355 0.9085 0.9085 0.9369 0.9369 1.1521 1.1521 1.1741 1.1741 1.4275 1.4275 1.4342 1.4342 1.7313 1.7313 1.7336 1.7336 1.8404 1.8404 1.8483 1.8483 7.5271 7.5273 7.5549 7.5550 7.6932 7.6934 7.7100 7.7104 7.8111 7.8118 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 k = 0.0000-0.5774 0.0000 ( 8532 PWs) bands (ev): -11.3607 -11.3607 -11.1583 -11.1583 -10.8663 -10.8663 -10.7454 -10.7454 -10.6003 -10.6003 -10.5817 -10.5817 -0.8248 -0.8248 -0.7213 -0.7213 -0.2257 -0.2257 -0.0951 -0.0951 -0.0867 -0.0867 -0.0240 -0.0240 0.2356 0.2356 0.4642 0.4642 0.8090 0.8090 1.0044 1.0044 1.0399 1.0399 1.3976 1.3976 1.4071 1.4071 1.4762 1.4762 1.6088 1.6088 1.6910 1.6910 1.9659 1.9659 2.1852 2.1852 6.6794 6.6794 6.9969 6.9969 7.1055 7.1055 7.2995 7.2997 7.3953 7.3954 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 k = 0.0000-0.5774 0.2849 ( 8540 PWs) bands (ev): -11.2857 -11.2857 -11.1118 -11.1118 -10.8670 -10.8670 -10.7569 -10.7569 -10.6376 -10.6376 -10.6222 -10.6222 -0.8069 -0.8069 -0.7332 -0.7332 -0.5668 -0.5668 -0.1914 -0.1914 0.0615 0.0615 0.0856 0.0856 0.5189 0.5189 0.6675 0.6675 0.7045 0.7045 0.7358 0.7358 0.9902 0.9902 1.0462 1.0462 1.3659 1.3659 1.5281 1.5281 1.8236 1.8236 1.8716 1.8716 1.9366 1.9366 2.0681 2.0681 6.8441 6.8441 6.9882 6.9882 7.1386 7.1386 7.4643 7.4644 7.6095 7.6097 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 k = 0.0000-0.5774 0.5698 ( 8554 PWs) bands (ev): -11.1036 -11.1036 -10.9997 -10.9997 -10.8596 -10.8596 -10.7922 -10.7922 -10.7360 -10.7360 -10.7257 -10.7257 -1.0189 -1.0189 -0.7205 -0.7205 -0.4024 -0.4024 -0.2665 -0.2665 -0.0525 -0.0525 -0.0366 -0.0366 0.4616 0.4616 0.5155 0.5155 0.6550 0.6550 0.7988 0.7988 1.0524 1.0524 1.3344 1.3344 1.4499 1.4499 1.4775 1.4775 1.7243 1.7243 1.7608 1.7608 1.8982 1.8982 2.1131 2.1131 7.1740 7.1740 7.3039 7.3039 7.4208 7.4208 7.7755 7.7756 7.8769 7.8770 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 k = 0.0000-0.5774-0.8547 ( 8540 PWs) bands (ev): -10.9157 -10.9157 -10.9157 -10.9157 -10.8528 -10.8528 -10.8528 -10.8528 -10.8237 -10.8237 -10.8237 -10.8237 -0.9076 -0.9076 -0.9076 -0.9076 -0.3704 -0.3704 -0.3704 -0.3704 -0.0862 -0.0862 -0.0862 -0.0862 0.3665 0.3665 0.3665 0.3665 0.8883 0.8883 0.8883 0.8883 1.2510 1.2510 1.2510 1.2510 1.4135 1.4135 1.4135 1.4135 1.7629 1.7629 1.7629 1.7629 1.9773 1.9773 1.9773 1.9773 7.5004 7.5004 7.5004 7.5004 7.7059 7.7059 7.7062 7.7063 7.9126 7.9126 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 k = 0.2500 0.4330-0.0000 ( 8534 PWs) bands (ev): -11.3681 -11.3681 -11.1290 -11.1290 -10.9255 -10.9255 -10.6724 -10.6724 -10.6380 -10.6380 -10.5798 -10.5798 -0.8066 -0.8066 -0.6927 -0.6927 -0.4440 -0.4440 -0.1386 -0.1386 0.0684 0.0684 0.1622 0.1622 0.1759 0.1759 0.4856 0.4856 0.8032 0.8032 0.9347 0.9347 1.1227 1.1227 1.2076 1.2076 1.3241 1.3241 1.4858 1.4858 1.6868 1.6868 1.7456 1.7456 2.0858 2.0858 2.1012 2.1012 6.7715 6.7715 6.8943 6.8943 7.0858 7.0858 7.1835 7.1835 7.5421 7.5422 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 k = 0.2500 0.4330 0.2849 ( 8540 PWs) bands (ev): -11.2929 -11.2929 -11.0834 -11.0834 -10.9187 -10.9187 -10.6964 -10.6964 -10.6693 -10.6693 -10.6203 -10.6203 -0.7849 -0.7849 -0.7131 -0.7131 -0.6278 -0.6278 -0.1527 -0.1527 -0.0456 -0.0456 0.2282 0.2282 0.4997 0.4997 0.5283 0.5283 0.6891 0.6891 0.8339 0.8339 0.9853 0.9853 1.0822 1.0822 1.4269 1.4269 1.5387 1.5387 1.6949 1.6949 1.8595 1.8595 1.9911 1.9911 2.0684 2.0684 6.8983 6.8983 6.9729 6.9729 7.1376 7.1376 7.4490 7.4490 7.5508 7.5508 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 k = 0.2500 0.4330 0.5698 ( 8547 PWs) bands (ev): -11.1095 -11.1095 -10.9783 -10.9783 -10.8906 -10.8906 -10.7639 -10.7639 -10.7489 -10.7489 -10.7256 -10.7256 -0.8778 -0.8778 -0.8398 -0.8398 -0.5307 -0.5307 -0.2792 -0.2792 -0.1036 -0.1036 0.1616 0.1616 0.3662 0.3662 0.5656 0.5656 0.7602 0.7602 0.8714 0.8714 1.0647 1.0647 1.1048 1.1048 1.4146 1.4146 1.5280 1.5280 1.6752 1.6752 1.8538 1.8538 1.9400 1.9400 2.0670 2.0670 7.1549 7.1549 7.3451 7.3451 7.3744 7.3744 7.7645 7.7647 7.8732 7.8734 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 k = 0.2500 0.4330-0.8547 ( 8534 PWs) bands (ev): -10.9185 -10.9185 -10.9151 -10.9151 -10.8485 -10.8485 -10.8474 -10.8474 -10.8297 -10.8297 -10.8251 -10.8251 -0.8537 -0.8537 -0.8466 -0.8466 -0.4933 -0.4933 -0.4711 -0.4711 -0.1375 -0.1375 -0.1165 -0.1165 0.5245 0.5245 0.5391 0.5391 0.9055 0.9055 0.9129 0.9129 1.1229 1.1229 1.1472 1.1472 1.4229 1.4229 1.4236 1.4236 1.8155 1.8155 1.8254 1.8254 1.9311 1.9311 1.9313 1.9313 7.4478 7.4478 7.5835 7.5835 7.7034 7.7034 7.7581 7.7581 7.8508 7.8511 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 the Fermi energy is 3.0673 ev ! total energy = -219.39299524 Ry Harris-Foulkes estimate = -219.39299524 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.35860226 Ry hartree contribution = 40.41667918 Ry xc contribution = -73.28524813 Ry ewald contribution = -150.16582403 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file LaCl3.save init_run : 10.04s CPU 21.67s WALL ( 1 calls) electrons : 109.49s CPU 111.84s WALL ( 1 calls) Called by init_run: wfcinit : 3.11s CPU 4.04s WALL ( 1 calls) potinit : 0.49s CPU 1.60s WALL ( 1 calls) Called by electrons: c_bands : 91.78s CPU 92.44s WALL ( 12 calls) sum_band : 12.36s CPU 12.75s WALL ( 12 calls) v_of_rho : 0.32s CPU 0.90s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.29s CPU 0.57s WALL ( 12 calls) newd : 5.18s CPU 5.24s WALL ( 12 calls) mix_rho : 0.48s CPU 1.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.28s WALL ( 400 calls) cegterg : 85.60s CPU 86.09s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.37s WALL ( 192 calls) addusdens : 1.28s CPU 1.28s WALL ( 12 calls) Called by *egterg: h_psi : 50.91s CPU 52.16s WALL ( 857 calls) s_psi : 7.49s CPU 7.55s WALL ( 857 calls) g_psi : 0.12s CPU 0.13s WALL ( 649 calls) cdiaghg : 15.91s CPU 15.72s WALL ( 825 calls) cegterg:over : 6.07s CPU 5.90s WALL ( 649 calls) cegterg:upda : 1.75s CPU 1.99s WALL ( 649 calls) cegterg:last : 0.98s CPU 1.04s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 35.59s CPU 36.05s WALL ( 857 calls) h_psi:vnl : 15.23s CPU 15.98s WALL ( 857 calls) add_vuspsi : 6.84s CPU 7.08s WALL ( 857 calls) General routines calbec : 11.13s CPU 11.59s WALL ( 1049 calls) fft : 0.72s CPU 1.80s WALL ( 366 calls) ffts : 0.06s CPU 0.19s WALL ( 96 calls) fftw : 40.03s CPU 40.39s WALL ( 155196 calls) interpolate : 0.19s CPU 0.33s WALL ( 96 calls) Parallel routines fft_scatter : 26.35s CPU 26.46s WALL ( 155658 calls) PWSCF : 2m 5.89s CPU 2m40.56s WALL This run was terminated on: 6:58:36 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=