Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:23:36 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 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 259 150 39 16516 7292 991 Max 260 151 40 16520 7317 996 Sum 9331 5425 1417 594659 263011 35749 bravais-lattice index = 14 lattice parameter (alat) = 20.4402 a.u. unit-cell volume = 6038.6399 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 20.440180 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.2721655), wk = 0.2222222 k( 5) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.2222222 k( 6) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.2222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.2222222 k( 6) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.2222222 Dense grid: 594659 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 263011 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.36 Mb ( 1856, 154) NL pseudopotentials 7.02 Mb ( 928, 496) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.13 Mb ( 16520) G-vector shells 0.02 Mb ( 2207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.45 Mb ( 1856, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.33 Mb ( 496, 2, 154) Arrays for rho mixing 7.03 Mb ( 57600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000464 starting charge 127.99557, renormalised to 128.00000 negative rho (up, down): 4.636E-04 0.000E+00 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 negative rho (up, down): 8.944E-04 0.000E+00 total cpu time spent up to now is 30.0 secs total energy = -609.51826484 Ry Harris-Foulkes estimate = -614.00173816 Ry estimated scf accuracy < 6.29297828 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 4.0 negative rho (up, down): 7.798E-04 0.000E+00 total cpu time spent up to now is 51.5 secs total energy = -611.20559587 Ry Harris-Foulkes estimate = -613.76339818 Ry estimated scf accuracy < 5.14338351 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-03, avg # of iterations = 1.3 negative rho (up, down): 9.319E-04 0.000E+00 total cpu time spent up to now is 64.7 secs total energy = -611.06312430 Ry Harris-Foulkes estimate = -611.59078953 Ry estimated scf accuracy < 0.81479731 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 4.0 negative rho (up, down): 1.455E-03 0.000E+00 total cpu time spent up to now is 86.9 secs total energy = -612.34900835 Ry Harris-Foulkes estimate = -612.88863502 Ry estimated scf accuracy < 2.06714663 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 1.0 negative rho (up, down): 1.590E-03 0.000E+00 total cpu time spent up to now is 100.0 secs total energy = -612.01475552 Ry Harris-Foulkes estimate = -612.38205862 Ry estimated scf accuracy < 1.05960833 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 3.0 negative rho (up, down): 1.653E-03 0.000E+00 total cpu time spent up to now is 120.0 secs total energy = -612.26263465 Ry Harris-Foulkes estimate = -612.26090560 Ry estimated scf accuracy < 0.01167264 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-06, avg # of iterations = 12.8 negative rho (up, down): 1.707E-03 0.000E+00 total cpu time spent up to now is 144.5 secs total energy = -612.26354071 Ry Harris-Foulkes estimate = -612.26607239 Ry estimated scf accuracy < 0.01737108 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-06, avg # of iterations = 1.2 negative rho (up, down): 1.884E-03 0.000E+00 total cpu time spent up to now is 157.8 secs total energy = -612.26006969 Ry Harris-Foulkes estimate = -612.26375151 Ry estimated scf accuracy < 0.01173649 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-06, avg # of iterations = 2.0 negative rho (up, down): 1.848E-03 0.000E+00 total cpu time spent up to now is 171.9 secs total energy = -612.26036938 Ry Harris-Foulkes estimate = -612.26101888 Ry estimated scf accuracy < 0.00309104 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 5.0 negative rho (up, down): 1.831E-03 0.000E+00 total cpu time spent up to now is 190.4 secs total energy = -612.26111653 Ry Harris-Foulkes estimate = -612.26114794 Ry estimated scf accuracy < 0.00062013 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-07, avg # of iterations = 3.2 negative rho (up, down): 1.823E-03 0.000E+00 total cpu time spent up to now is 205.1 secs total energy = -612.26108088 Ry Harris-Foulkes estimate = -612.26116146 Ry estimated scf accuracy < 0.00045574 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 1.5 negative rho (up, down): 1.824E-03 0.000E+00 total cpu time spent up to now is 218.3 secs total energy = -612.26098001 Ry Harris-Foulkes estimate = -612.26109409 Ry estimated scf accuracy < 0.00025802 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 3.0 negative rho (up, down): 1.823E-03 0.000E+00 total cpu time spent up to now is 235.9 secs total energy = -612.26105863 Ry Harris-Foulkes estimate = -612.26105978 Ry estimated scf accuracy < 0.00001335 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 4.0 negative rho (up, down): 1.823E-03 0.000E+00 total cpu time spent up to now is 251.6 secs total energy = -612.26106028 Ry Harris-Foulkes estimate = -612.26106088 Ry estimated scf accuracy < 0.00001090 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-09, avg # of iterations = 1.0 negative rho (up, down): 1.828E-03 0.000E+00 total cpu time spent up to now is 264.8 secs total energy = -612.26106200 Ry Harris-Foulkes estimate = -612.26106042 Ry estimated scf accuracy < 0.00000984 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-09, avg # of iterations = 1.0 negative rho (up, down): 1.832E-03 0.000E+00 total cpu time spent up to now is 278.0 secs total energy = -612.26106118 Ry Harris-Foulkes estimate = -612.26106222 Ry estimated scf accuracy < 0.00001271 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-09, avg # of iterations = 3.0 negative rho (up, down): 1.830E-03 0.000E+00 total cpu time spent up to now is 293.0 secs total energy = -612.26105964 Ry Harris-Foulkes estimate = -612.26106221 Ry estimated scf accuracy < 0.00001101 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-09, avg # of iterations = 2.0 negative rho (up, down): 1.830E-03 0.000E+00 total cpu time spent up to now is 306.8 secs total energy = -612.26105900 Ry Harris-Foulkes estimate = -612.26106028 Ry estimated scf accuracy < 0.00000740 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 1.0 negative rho (up, down): 1.829E-03 0.000E+00 total cpu time spent up to now is 320.0 secs total energy = -612.26105669 Ry Harris-Foulkes estimate = -612.26105917 Ry estimated scf accuracy < 0.00000503 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 3.0 negative rho (up, down): 1.829E-03 0.000E+00 total cpu time spent up to now is 336.3 secs total energy = -612.26105777 Ry Harris-Foulkes estimate = -612.26105778 Ry estimated scf accuracy < 0.00000008 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-11, avg # of iterations = 4.0 negative rho (up, down): 1.830E-03 0.000E+00 total cpu time spent up to now is 357.1 secs total energy = -612.26105788 Ry Harris-Foulkes estimate = -612.26105788 Ry estimated scf accuracy < 0.00000004 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 1.3 negative rho (up, down): 1.830E-03 0.000E+00 total cpu time spent up to now is 370.6 secs total energy = -612.26105787 Ry Harris-Foulkes estimate = -612.26105788 Ry estimated scf accuracy < 0.00000004 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 1.0 negative rho (up, down): 1.830E-03 0.000E+00 total cpu time spent up to now is 383.9 secs total energy = -612.26105787 Ry Harris-Foulkes estimate = -612.26105787 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 3.5 negative rho (up, down): 1.830E-03 0.000E+00 total cpu time spent up to now is 400.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32743 PWs) bands (ev): -24.0467 -24.0467 -23.5074 -23.5074 -23.4385 -23.4385 -23.4359 -23.4359 -23.4359 -23.4359 -22.5968 -22.5968 -22.0804 -22.0804 -22.0804 -22.0804 -22.0798 -22.0798 -21.8642 -21.8642 -21.8642 -21.8642 -21.8594 -21.8594 -21.3202 -21.3202 -21.3202 -21.3202 -21.3122 -21.3122 -21.3122 -21.3122 -13.0917 -13.0917 -13.0917 -13.0917 -13.0879 -13.0879 -11.9434 -11.9434 -10.5967 -10.5967 -10.5919 -10.5919 -10.5919 -10.5919 -9.3867 -9.3867 -9.3817 -9.3817 -9.3817 -9.3817 -9.3583 -9.3583 -9.3479 -9.3479 -9.3479 -9.3479 -9.1101 -9.1101 -9.0706 -9.0706 -8.7213 -8.7213 -8.7140 -8.7140 -8.7140 -8.7140 -7.3883 -7.3883 -7.3883 -7.3883 -7.3808 -7.3808 -7.3456 -7.3456 -7.3456 -7.3456 -7.3336 -7.3336 -7.2781 -7.2781 -7.2781 -7.2781 -6.8979 -6.8979 -6.8814 -6.8814 -6.8814 -6.8814 -6.2410 -6.2410 -6.2289 -6.2289 -6.2289 -6.2289 -5.5406 -5.5406 -5.5177 -5.5177 -5.5177 -5.5177 -5.3368 -5.3368 -5.3147 -5.3147 -5.3147 -5.3147 -5.2632 -5.2632 -5.2632 -5.2632 -5.1620 -5.1620 -5.1620 -5.1620 -4.6960 -4.6960 -4.6893 -4.6893 -4.6893 -4.6893 -4.6796 -4.6796 -4.6737 -4.6737 -4.6737 -4.6737 1.3578 1.3578 3.2054 3.2054 3.4590 3.4590 3.4727 3.4727 3.4727 3.4727 3.7725 3.7725 3.7725 3.7725 3.8561 3.8561 4.0135 4.0135 4.0152 4.0152 4.0152 4.0152 4.2344 4.2347 4.2348 4.2348 occupation numbers 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 32877 PWs) bands (ev): -24.0010 -24.0010 -23.7276 -23.7276 -23.4377 -23.4377 -23.4359 -23.4359 -23.1791 -23.1791 -22.7158 -22.7158 -22.0793 -22.0793 -22.0789 -22.0789 -22.0196 -22.0196 -21.8881 -21.8881 -21.8653 -21.8653 -21.8620 -21.8620 -21.3188 -21.3188 -21.3188 -21.3188 -21.3136 -21.3136 -21.3136 -21.3136 -13.0872 -13.0872 -13.0845 -13.0845 -12.9476 -12.9476 -12.2488 -12.2488 -10.6334 -10.6334 -10.6298 -10.6298 -10.3307 -10.3307 -9.4489 -9.4489 -9.3778 -9.3778 -9.3741 -9.3741 -9.3512 -9.3512 -9.2078 -9.2078 -9.2022 -9.2022 -9.0967 -9.0967 -9.0751 -9.0751 -8.8872 -8.8872 -8.8815 -8.8815 -8.7164 -8.7164 -7.3938 -7.3938 -7.3822 -7.3822 -7.3742 -7.3742 -7.3518 -7.3518 -7.3490 -7.3490 -7.3345 -7.3345 -7.1494 -7.1494 -7.1485 -7.1485 -6.9575 -6.9575 -6.8309 -6.8309 -6.8182 -6.8182 -6.4220 -6.4220 -6.4141 -6.4141 -6.2328 -6.2328 -5.4966 -5.4966 -5.4754 -5.4754 -5.4735 -5.4735 -5.3645 -5.3645 -5.3435 -5.3435 -5.3423 -5.3423 -5.2350 -5.2350 -5.2332 -5.2332 -5.1729 -5.1729 -5.1721 -5.1721 -4.6961 -4.6961 -4.6892 -4.6892 -4.6856 -4.6856 -4.6822 -4.6822 -4.6779 -4.6779 -4.6716 -4.6716 1.6028 1.6028 2.6974 2.6974 3.3790 3.3790 3.4318 3.4318 3.4397 3.4397 3.7459 3.7459 3.9029 3.9029 3.9040 3.9040 3.9701 3.9701 3.9718 3.9718 4.1109 4.1109 4.2034 4.2034 4.3458 4.3458 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 32877 PWs) bands (ev): -24.0010 -24.0010 -23.7276 -23.7276 -23.4377 -23.4377 -23.4359 -23.4359 -23.1791 -23.1791 -22.7158 -22.7158 -22.0793 -22.0793 -22.0789 -22.0789 -22.0196 -22.0196 -21.8881 -21.8881 -21.8653 -21.8653 -21.8620 -21.8620 -21.3188 -21.3188 -21.3188 -21.3188 -21.3136 -21.3136 -21.3136 -21.3136 -13.0872 -13.0872 -13.0845 -13.0845 -12.9476 -12.9476 -12.2488 -12.2488 -10.6334 -10.6334 -10.6298 -10.6298 -10.3307 -10.3307 -9.4489 -9.4489 -9.3778 -9.3778 -9.3741 -9.3741 -9.3512 -9.3512 -9.2078 -9.2078 -9.2022 -9.2022 -9.0967 -9.0967 -9.0751 -9.0751 -8.8872 -8.8872 -8.8815 -8.8815 -8.7164 -8.7164 -7.3938 -7.3938 -7.3822 -7.3822 -7.3742 -7.3742 -7.3518 -7.3518 -7.3490 -7.3490 -7.3345 -7.3345 -7.1494 -7.1494 -7.1485 -7.1485 -6.9575 -6.9575 -6.8309 -6.8309 -6.8181 -6.8181 -6.4220 -6.4220 -6.4141 -6.4141 -6.2328 -6.2328 -5.4966 -5.4966 -5.4754 -5.4754 -5.4735 -5.4735 -5.3645 -5.3645 -5.3435 -5.3435 -5.3423 -5.3423 -5.2350 -5.2350 -5.2332 -5.2332 -5.1729 -5.1729 -5.1721 -5.1721 -4.6962 -4.6962 -4.6892 -4.6892 -4.6856 -4.6856 -4.6822 -4.6822 -4.6779 -4.6779 -4.6716 -4.6716 1.6028 1.6028 2.6974 2.6974 3.3790 3.3790 3.4318 3.4318 3.4397 3.4397 3.7459 3.7459 3.9029 3.9029 3.9040 3.9040 3.9700 3.9701 3.9718 3.9718 4.1109 4.1109 4.2034 4.2034 4.3457 4.3458 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 32816 PWs) bands (ev): -23.9773 -23.9773 -23.7781 -23.7781 -23.4373 -23.4373 -23.4364 -23.4364 -23.1095 -23.1095 -22.7687 -22.7687 -22.0781 -22.0781 -22.0779 -22.0779 -21.9988 -21.9988 -21.8989 -21.8989 -21.8656 -21.8656 -21.8639 -21.8639 -21.3182 -21.3182 -21.3182 -21.3182 -21.3142 -21.3142 -21.3142 -21.3142 -13.0819 -13.0819 -13.0806 -13.0806 -12.8853 -12.8853 -12.3577 -12.3577 -10.6678 -10.6678 -10.6664 -10.6664 -10.1551 -10.1551 -9.5971 -9.5971 -9.3680 -9.3680 -9.3680 -9.3680 -9.2322 -9.2322 -9.1868 -9.1868 -9.1829 -9.1829 -9.0942 -9.0942 -9.0771 -9.0771 -8.9308 -8.9308 -8.8343 -8.8343 -8.8300 -8.8300 -7.3898 -7.3898 -7.3797 -7.3797 -7.3672 -7.3672 -7.3628 -7.3628 -7.3397 -7.3397 -7.3340 -7.3340 -7.1763 -7.1763 -6.9955 -6.9955 -6.9743 -6.9743 -6.8424 -6.8424 -6.8346 -6.8346 -6.4721 -6.4721 -6.3591 -6.3591 -6.3530 -6.3530 -5.4851 -5.4851 -5.4534 -5.4534 -5.4426 -5.4426 -5.3897 -5.3897 -5.3592 -5.3592 -5.3482 -5.3482 -5.2244 -5.2244 -5.2225 -5.2225 -5.1788 -5.1788 -5.1774 -5.1774 -4.6943 -4.6943 -4.6912 -4.6912 -4.6870 -4.6870 -4.6811 -4.6811 -4.6751 -4.6751 -4.6742 -4.6742 1.7178 1.7178 2.6165 2.6165 3.3069 3.3069 3.3093 3.3093 3.3222 3.3222 3.6211 3.6211 3.8645 3.8645 3.9748 3.9748 4.0205 4.0205 4.0618 4.0618 4.3188 4.3188 4.3212 4.3212 4.3624 4.3624 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 32850 PWs) bands (ev): -23.9375 -23.9375 -23.8409 -23.8409 -23.4375 -23.4375 -23.4363 -23.4363 -23.0157 -23.0157 -22.8491 -22.8491 -22.0780 -22.0780 -22.0771 -22.0771 -21.9679 -21.9679 -21.9204 -21.9204 -21.8663 -21.8663 -21.8641 -21.8641 -21.3172 -21.3172 -21.3172 -21.3172 -21.3152 -21.3152 -21.3152 -21.3152 -13.0814 -13.0814 -13.0773 -13.0773 -12.7684 -12.7684 -12.5154 -12.5154 -10.6909 -10.6909 -10.6671 -10.6671 -10.0291 -10.0291 -9.6988 -9.6988 -9.3683 -9.3683 -9.2489 -9.2489 -9.2379 -9.2379 -9.1812 -9.1812 -9.1035 -9.1035 -9.0922 -9.0922 -9.0750 -9.0750 -9.0145 -9.0145 -8.9228 -8.9228 -8.8363 -8.8363 -7.3974 -7.3974 -7.3859 -7.3859 -7.3611 -7.3611 -7.3474 -7.3474 -7.3423 -7.3423 -7.3353 -7.3353 -7.0873 -7.0873 -7.0551 -7.0551 -7.0109 -7.0109 -6.7731 -6.7731 -6.6711 -6.6711 -6.5801 -6.5801 -6.5116 -6.5116 -6.3451 -6.3451 -5.4549 -5.4549 -5.4307 -5.4307 -5.4217 -5.4217 -5.3998 -5.3998 -5.3797 -5.3797 -5.3740 -5.3740 -5.2107 -5.2107 -5.2088 -5.2088 -5.1880 -5.1880 -5.1866 -5.1866 -4.6950 -4.6950 -4.6897 -4.6897 -4.6871 -4.6871 -4.6797 -4.6797 -4.6788 -4.6788 -4.6730 -4.6730 1.9271 1.9271 2.3425 2.3425 2.9938 2.9938 3.3478 3.3478 3.5576 3.5576 3.7751 3.7751 3.9349 3.9349 4.0235 4.0235 4.1045 4.1045 4.1065 4.1065 4.3014 4.3014 4.3341 4.3341 4.4269 4.4269 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 32850 PWs) bands (ev): -23.9375 -23.9375 -23.8409 -23.8409 -23.4375 -23.4375 -23.4363 -23.4363 -23.0157 -23.0157 -22.8491 -22.8491 -22.0780 -22.0780 -22.0771 -22.0771 -21.9679 -21.9679 -21.9204 -21.9204 -21.8663 -21.8663 -21.8641 -21.8641 -21.3172 -21.3172 -21.3172 -21.3172 -21.3152 -21.3152 -21.3152 -21.3152 -13.0814 -13.0814 -13.0773 -13.0773 -12.7683 -12.7683 -12.5154 -12.5154 -10.6909 -10.6909 -10.6671 -10.6671 -10.0291 -10.0291 -9.6988 -9.6988 -9.3683 -9.3683 -9.2489 -9.2489 -9.2379 -9.2379 -9.1812 -9.1812 -9.1035 -9.1035 -9.0922 -9.0922 -9.0750 -9.0750 -9.0145 -9.0145 -8.9228 -8.9228 -8.8363 -8.8363 -7.3974 -7.3974 -7.3859 -7.3859 -7.3611 -7.3611 -7.3474 -7.3474 -7.3423 -7.3423 -7.3353 -7.3353 -7.0873 -7.0873 -7.0550 -7.0550 -7.0109 -7.0109 -6.7730 -6.7730 -6.6711 -6.6711 -6.5801 -6.5801 -6.5116 -6.5116 -6.3452 -6.3452 -5.4549 -5.4549 -5.4307 -5.4307 -5.4217 -5.4217 -5.3998 -5.3998 -5.3797 -5.3797 -5.3740 -5.3740 -5.2107 -5.2107 -5.2088 -5.2088 -5.1880 -5.1880 -5.1866 -5.1866 -4.6950 -4.6950 -4.6897 -4.6897 -4.6871 -4.6871 -4.6797 -4.6797 -4.6788 -4.6788 -4.6730 -4.6730 1.9271 1.9271 2.3425 2.3425 2.9938 2.9938 3.3478 3.3478 3.5576 3.5576 3.7751 3.7751 3.9349 3.9349 4.0235 4.0235 4.1045 4.1045 4.1065 4.1065 4.3014 4.3014 4.3341 4.3341 4.4268 4.4269 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.6779 ev ! total energy = -612.26105786 Ry Harris-Foulkes estimate = -612.26105787 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1360.70344966 Ry hartree contribution = 716.81564567 Ry xc contribution = -171.74010026 Ry ewald contribution = 203.36684638 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file SiO2.save init_run : 10.28s CPU 7.29s WALL ( 1 calls) electrons : 566.57s CPU 392.18s WALL ( 1 calls) Called by init_run: wfcinit : 7.60s CPU 5.38s WALL ( 1 calls) potinit : 0.28s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 370.16s CPU 285.31s WALL ( 24 calls) sum_band : 168.63s CPU 89.32s WALL ( 24 calls) v_of_rho : 2.50s CPU 1.28s WALL ( 25 calls) v_h : 0.21s CPU 0.11s WALL ( 25 calls) v_xc : 2.29s CPU 1.18s WALL ( 25 calls) newd : 22.36s CPU 14.46s WALL ( 25 calls) mix_rho : 1.90s CPU 0.96s WALL ( 24 calls) Called by c_bands: init_us_2 : 2.94s CPU 1.54s WALL ( 294 calls) cegterg : 341.23s CPU 270.20s WALL ( 144 calls) Called by sum_band: sum_band:bec : 5.66s CPU 2.87s WALL ( 144 calls) addusdens : 16.20s CPU 11.09s WALL ( 24 calls) Called by *egterg: h_psi : 256.51s CPU 186.71s WALL ( 577 calls) s_psi : 18.17s CPU 17.97s WALL ( 577 calls) g_psi : 0.50s CPU 0.59s WALL ( 427 calls) cdiaghg : 24.21s CPU 24.64s WALL ( 571 calls) cegterg:over : 14.13s CPU 14.06s WALL ( 427 calls) cegterg:upda : 14.11s CPU 14.25s WALL ( 427 calls) cegterg:last : 4.77s CPU 4.74s WALL ( 144 calls) cdiaghg:chol : 1.42s CPU 1.58s WALL ( 571 calls) cdiaghg:inve : 1.10s CPU 1.20s WALL ( 571 calls) cdiaghg:para : 2.14s CPU 2.21s WALL ( 1142 calls) Called by h_psi: h_psi:vloc : 221.17s CPU 151.92s WALL ( 577 calls) h_psi:vnl : 33.49s CPU 33.34s WALL ( 577 calls) add_vuspsi : 16.50s CPU 16.57s WALL ( 577 calls) General routines calbec : 36.80s CPU 26.82s WALL ( 721 calls) fft : 6.18s CPU 3.17s WALL ( 759 calls) ffts : 0.83s CPU 0.43s WALL ( 196 calls) fftw : 289.24s CPU 179.16s WALL ( 270640 calls) interpolate : 2.36s CPU 1.22s WALL ( 196 calls) Parallel routines fft_scatter : 71.33s CPU 52.79s WALL ( 271595 calls) PWSCF : 9m42.56s CPU 6m57.48s WALL This run was terminated on: 1:30:34 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=