Program PWSCF v.5.1.1 starts on 31Jul2015 at 7:14:59 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 63 35 9 2995 1269 187 Max 64 36 10 3001 1288 194 Sum 3025 1711 475 143903 61355 9203 bravais-lattice index = 14 lattice parameter (alat) = 11.6029 a.u. unit-cell volume = 1454.8063 (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 = 46.0000 Ry charge density cutoff = 325.0000 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)= 11.602918 celldm(2)= 1.000000 celldm(3)= 1.075407 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 1.075407 ) 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 0.929880 ) PseudoPot. # 1 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 PseudoPot. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) B 3.00 10.81100 B( 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 ) ( 0.5377036 ) 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 ) ( 0.5377036 ) 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 ) ( 0.5377036 ) 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 ) ( 0.5377036 ) 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 ) ( 0.5377036 ) 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 ) ( 0.5377036 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2324701), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4649402), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2324701), wk = 0.1200000 k( 6) = ( 0.0000000 0.2309401 -0.4649402), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2324701), wk = 0.1200000 k( 9) = ( 0.0000000 0.4618802 -0.4649402), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2324701), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4649402), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2324701), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4649402), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.1200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.1200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 Dense grid: 143903 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 61355 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 330, 58) NL pseudopotentials 0.58 Mb ( 165, 232) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2997) G-vector shells 0.01 Mb ( 1448) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 330, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.41 Mb ( 232, 2, 58) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.99940, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 40.8 secs per-process dynamical memory: 43.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.18E-04, avg # of iterations = 1.4 total cpu time spent up to now is 56.6 secs total energy = -220.43077170 Ry Harris-Foulkes estimate = -220.52171868 Ry estimated scf accuracy < 0.26879646 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 2.9 total cpu time spent up to now is 64.2 secs total energy = -220.46718510 Ry Harris-Foulkes estimate = -220.47372307 Ry estimated scf accuracy < 0.04624737 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.63E-05, avg # of iterations = 2.9 total cpu time spent up to now is 71.3 secs total energy = -220.46547976 Ry Harris-Foulkes estimate = -220.46889207 Ry estimated scf accuracy < 0.01907086 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-05, avg # of iterations = 2.0 total cpu time spent up to now is 78.2 secs total energy = -220.46676535 Ry Harris-Foulkes estimate = -220.46748872 Ry estimated scf accuracy < 0.00157328 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 10.0 total cpu time spent up to now is 91.1 secs total energy = -220.46709729 Ry Harris-Foulkes estimate = -220.46713242 Ry estimated scf accuracy < 0.00032574 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-07, avg # of iterations = 1.6 total cpu time spent up to now is 97.6 secs total energy = -220.46713057 Ry Harris-Foulkes estimate = -220.46712900 Ry estimated scf accuracy < 0.00001063 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 3.0 total cpu time spent up to now is 106.3 secs total energy = -220.46713485 Ry Harris-Foulkes estimate = -220.46713401 Ry estimated scf accuracy < 0.00000267 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 2.0 total cpu time spent up to now is 114.6 secs total energy = -220.46713575 Ry Harris-Foulkes estimate = -220.46713538 Ry estimated scf accuracy < 0.00000137 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 121.6 secs total energy = -220.46713638 Ry Harris-Foulkes estimate = -220.46713597 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-11, avg # of iterations = 3.0 total cpu time spent up to now is 131.4 secs total energy = -220.46713660 Ry Harris-Foulkes estimate = -220.46713641 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-11, avg # of iterations = 2.0 total cpu time spent up to now is 138.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7755 PWs) bands (ev): -14.3528 -14.3528 -14.0737 -14.0737 -13.5083 -13.5083 -13.5083 -13.5083 -13.4931 -13.4931 -13.4930 -13.4930 -5.8614 -5.8614 -5.6278 -5.6278 -3.5740 -3.5740 -3.5418 -3.5418 -3.5339 -3.5339 -3.5018 -3.5018 -2.9974 -2.9974 -1.6853 -1.6853 -1.4624 -1.4624 -1.1307 -1.1307 -1.1201 -1.1201 -1.1173 -1.1173 -1.0578 -1.0578 -1.0537 -1.0537 -0.7175 -0.7175 -0.6502 -0.6502 -0.6067 -0.6067 -0.5442 -0.5442 2.8026 2.8026 3.2462 3.2462 3.6098 3.6098 3.6961 3.6961 6.4331 6.4376 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 0.2325 ( 7671 PWs) bands (ev): -14.3139 -14.3139 -14.1166 -14.1166 -13.5059 -13.5059 -13.5059 -13.5059 -13.4951 -13.4951 -13.4951 -13.4951 -5.8268 -5.8268 -5.6614 -5.6614 -3.5895 -3.5895 -3.5669 -3.5669 -3.5497 -3.5497 -3.5270 -3.5270 -2.7725 -2.7725 -1.6985 -1.6985 -1.5069 -1.5069 -1.4384 -1.4384 -1.1013 -1.1013 -1.0988 -1.0988 -1.0671 -1.0671 -1.0615 -1.0615 -0.6509 -0.6509 -0.5935 -0.5935 -0.5840 -0.5840 -0.5255 -0.5255 2.9567 2.9567 3.3699 3.3699 3.5377 3.5377 3.6656 3.6656 6.4358 6.4386 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 0.0000-0.4649 ( 7670 PWs) bands (ev): -14.2173 -14.2173 -14.2173 -14.2173 -13.5003 -13.5003 -13.5003 -13.5003 -13.5003 -13.5003 -13.5003 -13.5003 -5.7436 -5.7436 -5.7436 -5.7436 -3.5980 -3.5980 -3.5980 -3.5980 -3.5584 -3.5584 -3.5584 -3.5584 -2.1878 -2.1878 -2.1878 -2.1878 -1.5864 -1.5864 -1.5864 -1.5864 -1.0826 -1.0826 -1.0826 -1.0826 -1.0719 -1.0719 -1.0719 -1.0719 -0.5731 -0.5731 -0.5731 -0.5731 -0.5214 -0.5214 -0.5214 -0.5214 3.2883 3.2883 3.2883 3.2883 3.5586 3.5586 3.5586 3.5586 6.4506 6.4524 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 0.2309-0.0000 ( 7688 PWs) bands (ev): -14.2887 -14.2887 -14.0312 -14.0312 -13.5838 -13.5838 -13.5532 -13.5532 -13.5125 -13.5125 -13.4914 -13.4914 -5.8301 -5.8301 -5.6362 -5.6362 -3.5841 -3.5841 -3.5172 -3.5172 -3.4015 -3.4015 -3.3551 -3.3551 -2.8825 -2.8825 -1.5507 -1.5507 -1.4965 -1.4965 -1.3582 -1.3582 -1.2933 -1.2933 -1.0949 -1.0949 -0.9957 -0.9957 -0.9538 -0.9538 -0.8854 -0.8854 -0.8664 -0.8664 -0.6807 -0.6807 -0.5973 -0.5973 2.9175 2.9175 3.4281 3.4281 3.5905 3.5905 3.7166 3.7166 6.2707 6.2707 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 0.2309 0.2325 ( 7678 PWs) bands (ev): -14.2522 -14.2522 -14.0700 -14.0700 -13.5739 -13.5739 -13.5447 -13.5447 -13.5227 -13.5227 -13.5006 -13.5006 -5.8030 -5.8030 -5.6660 -5.6660 -3.5961 -3.5961 -3.5479 -3.5479 -3.4103 -3.4103 -3.3771 -3.3771 -2.6698 -2.6698 -1.6457 -1.6457 -1.4718 -1.4718 -1.4074 -1.4074 -1.2440 -1.2440 -1.2134 -1.2134 -1.0805 -1.0805 -0.9859 -0.9859 -0.8819 -0.8819 -0.7815 -0.7815 -0.6365 -0.6365 -0.5777 -0.5777 3.0315 3.0315 3.4992 3.4992 3.5142 3.5142 3.6939 3.6939 6.3140 6.3146 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 0.2309-0.4649 ( 7674 PWs) bands (ev): -14.1623 -14.1623 -14.1623 -14.1623 -13.5495 -13.5495 -13.5494 -13.5494 -13.5220 -13.5220 -13.5220 -13.5220 -5.7359 -5.7359 -5.7358 -5.7358 -3.5926 -3.5926 -3.5922 -3.5922 -3.4084 -3.4084 -3.4083 -3.4083 -2.1376 -2.1376 -2.1375 -2.1375 -1.4720 -1.4720 -1.4718 -1.4718 -1.1999 -1.1999 -1.1975 -1.1975 -1.1037 -1.1037 -1.1037 -1.1037 -0.7799 -0.7799 -0.7744 -0.7744 -0.5823 -0.5823 -0.5740 -0.5740 3.2891 3.2891 3.2894 3.2894 3.6196 3.6196 3.6207 3.6207 6.3468 6.3497 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 0.4619-0.0000 ( 7648 PWs) bands (ev): -14.1307 -14.1307 -13.9730 -13.9730 -13.7002 -13.7002 -13.6120 -13.6120 -13.5875 -13.5875 -13.5091 -13.5091 -5.7626 -5.7626 -5.6379 -5.6379 -3.5567 -3.5567 -3.4524 -3.4524 -3.1924 -3.1924 -3.1465 -3.1465 -2.5726 -2.5726 -2.0050 -2.0050 -1.4733 -1.4733 -1.4293 -1.4293 -1.4106 -1.4106 -1.3504 -1.3504 -1.3128 -1.3128 -1.0951 -1.0951 -0.7943 -0.7943 -0.7642 -0.7642 -0.5915 -0.5915 -0.5461 -0.5461 3.1368 3.1368 3.5187 3.5187 3.5259 3.5259 3.5888 3.5888 6.1104 6.1104 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 0.4619 0.2325 ( 7675 PWs) bands (ev): -14.1033 -14.1033 -13.9886 -13.9886 -13.6946 -13.6946 -13.6239 -13.6239 -13.5832 -13.5832 -13.5226 -13.5226 -5.7484 -5.7484 -5.6602 -5.6602 -3.5664 -3.5664 -3.4886 -3.4886 -3.1914 -3.1914 -3.1591 -3.1591 -2.3972 -2.3972 -1.9728 -1.9728 -1.5067 -1.5067 -1.4565 -1.4565 -1.4221 -1.4221 -1.3311 -1.3311 -1.1946 -1.1946 -1.1312 -1.1312 -0.8934 -0.8934 -0.8350 -0.8350 -0.5900 -0.5900 -0.5487 -0.5487 3.1650 3.1650 3.4456 3.4456 3.5420 3.5420 3.5845 3.5845 6.1407 6.1407 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 0.4619-0.4649 ( 7654 PWs) bands (ev): -14.0406 -14.0406 -14.0406 -14.0406 -13.6649 -13.6649 -13.6649 -13.6649 -13.5544 -13.5544 -13.5544 -13.5544 -5.7083 -5.7083 -5.7082 -5.7082 -3.5488 -3.5488 -3.5486 -3.5486 -3.1801 -3.1801 -3.1791 -3.1791 -2.0724 -2.0724 -2.0716 -2.0716 -1.5129 -1.5129 -1.5124 -1.5124 -1.3793 -1.3793 -1.3746 -1.3746 -1.1114 -1.1114 -1.1047 -1.1047 -0.9741 -0.9741 -0.9656 -0.9656 -0.5742 -0.5742 -0.5664 -0.5664 3.2848 3.2848 3.2857 3.2857 3.5674 3.5674 3.5688 3.5688 6.1895 6.1904 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 = 0.2000 0.3464-0.0000 ( 7667 PWs) bands (ev): -14.1758 -14.1758 -13.9748 -13.9748 -13.6467 -13.6467 -13.6362 -13.6362 -13.5488 -13.5488 -13.5206 -13.5206 -5.7681 -5.7681 -5.6373 -5.6373 -3.5525 -3.5525 -3.4951 -3.4951 -3.2308 -3.2308 -3.2101 -3.2101 -2.6663 -2.6663 -1.8066 -1.8066 -1.5558 -1.5558 -1.4118 -1.4118 -1.3735 -1.3735 -1.3050 -1.3050 -1.2877 -1.2877 -0.9886 -0.9886 -0.8551 -0.8551 -0.7689 -0.7689 -0.6010 -0.6010 -0.5453 -0.5453 3.0936 3.0936 3.4877 3.4877 3.5366 3.5366 3.6077 3.6077 6.1902 6.1904 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 = 0.2000 0.3464 0.2325 ( 7665 PWs) bands (ev): -14.1450 -14.1450 -14.0014 -14.0014 -13.6368 -13.6368 -13.6256 -13.6256 -13.5615 -13.5615 -13.5362 -13.5362 -5.7521 -5.7521 -5.6599 -5.6599 -3.5649 -3.5649 -3.5253 -3.5253 -3.2376 -3.2376 -3.2247 -3.2247 -2.4778 -2.4778 -1.8330 -1.8330 -1.5314 -1.5314 -1.4126 -1.4126 -1.3841 -1.3841 -1.2592 -1.2592 -1.2295 -1.2295 -1.0978 -1.0978 -0.9059 -0.9059 -0.8384 -0.8384 -0.5803 -0.5803 -0.5479 -0.5479 3.1448 3.1448 3.4539 3.4539 3.5204 3.5204 3.5964 3.5964 6.2530 6.2530 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 = 0.2000 0.3464-0.4649 ( 7656 PWs) bands (ev): -14.0713 -14.0713 -14.0713 -14.0713 -13.6160 -13.6160 -13.6160 -13.6160 -13.5676 -13.5676 -13.5676 -13.5676 -5.7092 -5.7092 -5.7092 -5.7092 -3.5658 -3.5658 -3.5645 -3.5645 -3.2410 -3.2410 -3.2392 -3.2392 -2.0772 -2.0772 -2.0760 -2.0760 -1.4839 -1.4839 -1.4745 -1.4745 -1.3420 -1.3420 -1.3371 -1.3371 -1.1059 -1.1059 -1.1022 -1.1022 -0.9583 -0.9583 -0.9579 -0.9579 -0.5612 -0.5612 -0.5600 -0.5600 3.2918 3.2918 3.2921 3.2921 3.5611 3.5611 3.5614 3.5614 6.3151 6.3158 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 = 0.2000 0.5774-0.0000 ( 7672 PWs) bands (ev): -14.0445 -14.0445 -13.9808 -13.9808 -13.7111 -13.7111 -13.6356 -13.6356 -13.6165 -13.6165 -13.5412 -13.5412 -5.7064 -5.7064 -5.6406 -5.6406 -3.4808 -3.4808 -3.3979 -3.3979 -3.2493 -3.2493 -3.2040 -3.2040 -2.3682 -2.3682 -2.1462 -2.1462 -1.6709 -1.6709 -1.4839 -1.4839 -1.4631 -1.4631 -1.3937 -1.3937 -1.3544 -1.3544 -0.9524 -0.9524 -0.8232 -0.8232 -0.7286 -0.7286 -0.4861 -0.4861 -0.4595 -0.4595 3.2575 3.2575 3.4363 3.4363 3.4478 3.4478 3.4592 3.4592 6.0891 6.0891 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 = 0.2000 0.5774 0.2325 ( 7658 PWs) bands (ev): -14.0264 -14.0264 -13.9787 -13.9787 -13.7010 -13.7010 -13.6416 -13.6416 -13.6259 -13.6259 -13.5597 -13.5597 -5.7009 -5.7009 -5.6544 -5.6544 -3.4908 -3.4908 -3.4302 -3.4302 -3.2551 -3.2551 -3.2226 -3.2226 -2.2143 -2.2143 -2.0679 -2.0679 -1.6410 -1.6410 -1.5090 -1.5090 -1.4335 -1.4335 -1.3878 -1.3878 -1.2579 -1.2579 -1.0486 -1.0486 -0.9321 -0.9321 -0.8039 -0.8039 -0.4895 -0.4895 -0.4690 -0.4690 3.2435 3.2435 3.3834 3.3834 3.4477 3.4477 3.4690 3.4690 6.1312 6.1312 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 = 0.2000 0.5774-0.4649 ( 7644 PWs) bands (ev): -13.9921 -13.9921 -13.9921 -13.9921 -13.6759 -13.6759 -13.6759 -13.6759 -13.6004 -13.6004 -13.6004 -13.6004 -5.6818 -5.6818 -5.6818 -5.6818 -3.4823 -3.4823 -3.4787 -3.4787 -3.2513 -3.2513 -3.2467 -3.2467 -2.0131 -2.0131 -2.0092 -2.0092 -1.5980 -1.5980 -1.5800 -1.5800 -1.3311 -1.3311 -1.3215 -1.3215 -1.1832 -1.1832 -1.1722 -1.1722 -1.0071 -1.0071 -1.0002 -1.0002 -0.4865 -0.4865 -0.4861 -0.4861 3.2911 3.2911 3.2913 3.2913 3.4551 3.4551 3.4553 3.4553 6.1971 6.1975 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 1.2647 ev ! total energy = -220.46713681 Ry Harris-Foulkes estimate = -220.46713661 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.07160582 Ry hartree contribution = 37.99882060 Ry xc contribution = -69.58873123 Ry ewald contribution = -146.80562035 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BCl3.save init_run : 6.64s CPU 17.56s WALL ( 1 calls) electrons : 96.01s CPU 98.21s WALL ( 1 calls) Called by init_run: wfcinit : 2.79s CPU 3.43s WALL ( 1 calls) potinit : 0.50s CPU 1.59s WALL ( 1 calls) Called by electrons: c_bands : 74.79s CPU 75.37s WALL ( 12 calls) sum_band : 14.09s CPU 14.44s WALL ( 12 calls) v_of_rho : 0.36s CPU 1.16s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.34s CPU 0.79s WALL ( 12 calls) newd : 7.04s CPU 7.10s WALL ( 12 calls) mix_rho : 0.49s CPU 1.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.27s WALL ( 375 calls) cegterg : 70.37s CPU 70.69s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.32s WALL ( 180 calls) addusdens : 2.40s CPU 2.41s WALL ( 12 calls) Called by *egterg: h_psi : 45.17s CPU 45.71s WALL ( 733 calls) s_psi : 5.57s CPU 5.63s WALL ( 733 calls) g_psi : 0.09s CPU 0.12s WALL ( 538 calls) cdiaghg : 11.83s CPU 11.71s WALL ( 703 calls) cegterg:over : 4.29s CPU 4.18s WALL ( 538 calls) cegterg:upda : 1.01s CPU 1.21s WALL ( 538 calls) cegterg:last : 0.53s CPU 0.59s WALL ( 180 calls) Called by h_psi: h_psi:vloc : 33.95s CPU 34.20s WALL ( 733 calls) h_psi:vnl : 11.14s CPU 11.34s WALL ( 733 calls) add_vuspsi : 4.32s CPU 4.54s WALL ( 733 calls) General routines calbec : 9.20s CPU 9.06s WALL ( 913 calls) fft : 0.65s CPU 1.36s WALL ( 366 calls) ffts : 0.06s CPU 0.06s WALL ( 96 calls) fftw : 37.58s CPU 38.05s WALL ( 126000 calls) interpolate : 0.19s CPU 0.21s WALL ( 96 calls) Parallel routines fft_scatter : 22.55s CPU 20.15s WALL ( 126462 calls) PWSCF : 1m49.44s CPU 2m27.93s WALL This run was terminated on: 7:17:26 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=