Program PWSCF v.5.1.1 starts on 31Jul2015 at 6:57: 3 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 16 10 3 920 440 69 Max 17 11 4 929 453 77 Sum 805 499 151 44243 21419 3545 bravais-lattice index = 14 lattice parameter (alat) = 5.9574 a.u. unit-cell volume = 447.8079 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 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)= 5.957361 celldm(2)= 1.000000 celldm(3)= 2.445678 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 2.445678 ) 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 0.408885 ) PseudoPot. # 1 for O read from file: /home/autes/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 Li read from file: /home/autes/Pseudo/Li.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 42a5b1a926f6369f3011008fc0e1d799 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( 1.2228390 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2228390 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2228390 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2228390 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 ) ( 1.2228390 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -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 ) ( 1.2228390 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2228390 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2228390 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2228390 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2228390 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2228390 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2228390 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1362949), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1362949), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1362949), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1362949), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1362949), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1362949), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1362949), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1362949), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1362949), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1362949), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 44243 G-vectors FFT dimensions: ( 36, 36, 90) Smooth grid: 21419 G-vectors FFT dimensions: ( 27, 27, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 112, 44) NL pseudopotentials 0.10 Mb ( 56, 112) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 920) G-vector shells 0.00 Mb ( 448) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 112, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.15 Mb ( 112, 2, 44) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 35.98156, renormalised to 36.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 38.6 secs per-process dynamical memory: 19.5 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 total cpu time spent up to now is 44.0 secs total energy = -188.89489574 Ry Harris-Foulkes estimate = -189.21085616 Ry estimated scf accuracy < 0.87691090 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-03, avg # of iterations = 2.9 total cpu time spent up to now is 47.5 secs total energy = -189.01795790 Ry Harris-Foulkes estimate = -189.06235474 Ry estimated scf accuracy < 0.14323193 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.98E-04, avg # of iterations = 4.9 total cpu time spent up to now is 51.5 secs total energy = -189.04384258 Ry Harris-Foulkes estimate = -189.05005600 Ry estimated scf accuracy < 0.03002770 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.34E-05, avg # of iterations = 4.0 total cpu time spent up to now is 55.3 secs total energy = -189.05118911 Ry Harris-Foulkes estimate = -189.05124057 Ry estimated scf accuracy < 0.00331390 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.21E-06, avg # of iterations = 4.6 total cpu time spent up to now is 59.2 secs total energy = -189.05213928 Ry Harris-Foulkes estimate = -189.05224945 Ry estimated scf accuracy < 0.00077775 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 3.5 total cpu time spent up to now is 62.5 secs total energy = -189.05224950 Ry Harris-Foulkes estimate = -189.05227734 Ry estimated scf accuracy < 0.00006022 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 4.8 total cpu time spent up to now is 67.1 secs total energy = -189.05228726 Ry Harris-Foulkes estimate = -189.05231000 Ry estimated scf accuracy < 0.00005152 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 3.1 total cpu time spent up to now is 70.1 secs total energy = -189.05229755 Ry Harris-Foulkes estimate = -189.05229778 Ry estimated scf accuracy < 0.00000060 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 4.8 total cpu time spent up to now is 75.1 secs total energy = -189.05230022 Ry Harris-Foulkes estimate = -189.05230015 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.45E-10, avg # of iterations = 1.1 total cpu time spent up to now is 77.2 secs total energy = -189.05230021 Ry Harris-Foulkes estimate = -189.05230022 Ry estimated scf accuracy < 0.00000029 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.45E-10, avg # of iterations = 3.0 total cpu time spent up to now is 80.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2685 PWs) bands (ev): -39.8684 -39.8684 -39.8325 -39.8325 -39.6968 -39.6968 -39.6618 -39.6618 -19.3792 -19.3792 -19.3780 -19.3780 -9.6697 -9.6697 -9.2457 -9.2457 -3.1928 -3.1928 -1.9206 -1.9206 -0.3741 -0.3741 -0.3529 -0.3529 -0.2220 -0.2220 -0.2002 -0.2002 5.0301 5.0301 5.0552 5.0552 5.4385 5.4385 5.4655 5.4655 8.1858 8.1858 9.9769 9.9769 10.6554 10.6554 11.7136 11.7136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1363 ( 2691 PWs) bands (ev): -39.8607 -39.8607 -39.8430 -39.8430 -39.6865 -39.6865 -39.6693 -39.6693 -19.3789 -19.3789 -19.3783 -19.3783 -9.5730 -9.5730 -9.3620 -9.3620 -2.8855 -2.8855 -2.2531 -2.2531 -0.3375 -0.3375 -0.3162 -0.3162 -0.2615 -0.2615 -0.2399 -0.2399 5.1314 5.1314 5.1570 5.1570 5.3355 5.3355 5.3620 5.3620 8.8170 8.8170 9.9946 9.9946 10.4942 10.4942 10.5796 10.5796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2687 PWs) bands (ev): -39.8601 -39.8601 -39.8247 -39.8247 -39.7001 -39.7001 -39.6655 -39.6655 -19.3568 -19.3568 -19.3558 -19.3558 -9.6394 -9.6394 -9.2442 -9.2442 -3.1419 -3.1419 -1.9498 -1.9498 -0.6443 -0.6443 -0.4906 -0.4906 -0.4536 -0.4536 -0.2717 -0.2717 4.8341 4.8341 4.9204 4.9204 5.2208 5.2208 5.4158 5.4158 8.4391 8.4391 10.3150 10.3150 11.1266 11.1266 11.7839 11.7839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1363 ( 2683 PWs) bands (ev): -39.8525 -39.8525 -39.8352 -39.8352 -39.6898 -39.6898 -39.6729 -39.6729 -19.3565 -19.3565 -19.3560 -19.3560 -9.5487 -9.5487 -9.3519 -9.3519 -2.8539 -2.8539 -2.2608 -2.2608 -0.6073 -0.6073 -0.5302 -0.5302 -0.4106 -0.4106 -0.3195 -0.3195 4.9414 4.9414 5.0427 5.0427 5.1387 5.1387 5.2908 5.2908 8.9841 8.9841 10.1555 10.1555 10.9024 10.9024 10.9710 10.9710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2676 PWs) bands (ev): -39.8379 -39.8379 -39.8038 -39.8038 -39.7101 -39.7101 -39.6767 -39.6767 -19.3020 -19.3020 -19.3011 -19.3011 -9.5579 -9.5579 -9.2457 -9.2457 -3.0015 -3.0015 -2.0407 -2.0407 -1.2681 -1.2681 -1.0860 -1.0860 -0.6603 -0.6603 -0.4218 -0.4218 4.2249 4.2249 4.6536 4.6536 4.8426 4.8426 5.3087 5.3087 9.1138 9.1138 10.5671 10.5671 12.1661 12.1661 12.6428 12.6428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1363 ( 2670 PWs) bands (ev): -39.8308 -39.8308 -39.8142 -39.8142 -39.6999 -39.6999 -39.6836 -39.6836 -19.3017 -19.3017 -19.3013 -19.3013 -9.4851 -9.4851 -9.3294 -9.3294 -2.7682 -2.7682 -2.2889 -2.2889 -1.2273 -1.2273 -1.1355 -1.1355 -0.6043 -0.6043 -0.4853 -0.4853 4.3998 4.3998 4.7102 4.7102 4.8176 4.8176 5.1431 5.1431 9.4606 9.4606 10.2791 10.2791 11.8628 11.8628 12.0667 12.0667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2674 PWs) bands (ev): -39.8099 -39.8099 -39.7772 -39.7772 -39.7260 -39.7260 -39.6937 -39.6937 -19.2465 -19.2465 -19.2446 -19.2446 -9.4548 -9.4548 -9.2640 -9.2640 -2.8016 -2.8016 -2.2427 -2.2427 -1.7732 -1.7732 -1.6174 -1.6174 -0.8514 -0.8514 -0.5704 -0.5704 3.6123 3.6123 4.4152 4.4152 4.5283 4.5283 5.1927 5.1927 10.1015 10.1015 10.3780 10.3780 12.5630 12.5630 13.2568 13.2568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1363 ( 2659 PWs) bands (ev): -39.8037 -39.8037 -39.7882 -39.7882 -39.7151 -39.7151 -39.6998 -39.6998 -19.2459 -19.2459 -19.2450 -19.2450 -9.4093 -9.4093 -9.3140 -9.3140 -2.6517 -2.6517 -2.3628 -2.3628 -1.7657 -1.7657 -1.6775 -1.6775 -0.7861 -0.7861 -0.6460 -0.6460 3.8562 3.8562 4.3164 4.3164 4.6088 4.6088 4.9957 4.9957 10.0711 10.0711 10.4526 10.4526 12.2357 12.2357 12.9088 12.9088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2666 PWs) bands (ev): -39.7937 -39.7937 -39.7616 -39.7616 -39.7371 -39.7371 -39.7052 -39.7052 -19.2231 -19.2231 -19.2206 -19.2206 -9.3920 -9.3920 -9.2902 -9.2902 -2.5730 -2.5730 -2.5310 -2.5310 -1.8679 -1.8679 -1.8630 -1.8630 -0.9271 -0.9271 -0.6310 -0.6310 3.3681 3.3681 4.3219 4.3219 4.4021 4.4021 5.1437 5.1437 10.2684 10.2684 11.1335 11.1335 11.5006 11.5006 13.6734 13.6734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1363 ( 2682 PWs) bands (ev): -39.7883 -39.7883 -39.7739 -39.7739 -39.7248 -39.7248 -39.7106 -39.7106 -19.2225 -19.2225 -19.2212 -19.2212 -9.3675 -9.3675 -9.3165 -9.3165 -2.5217 -2.5217 -2.5010 -2.5010 -1.9192 -1.9192 -1.9157 -1.9157 -0.8586 -0.8586 -0.7110 -0.7110 3.6369 3.6369 4.1558 4.1558 4.5266 4.5266 4.9354 4.9354 10.2396 10.2396 10.8561 10.8561 11.8618 11.8618 13.0787 13.0787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2681 PWs) bands (ev): -39.8448 -39.8448 -39.8103 -39.8103 -39.7068 -39.7068 -39.6731 -39.6731 -19.3180 -19.3180 -19.3174 -19.3174 -9.5833 -9.5833 -9.2439 -9.2439 -3.0458 -3.0458 -2.0062 -2.0062 -1.0187 -1.0187 -0.9812 -0.9812 -0.5708 -0.5708 -0.4350 -0.4350 4.3936 4.3936 4.6623 4.6623 5.0929 5.0929 5.2676 5.2676 8.8998 8.8998 10.6220 10.6220 11.9334 11.9334 12.2043 12.2043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1363 ( 2674 PWs) bands (ev): -39.8376 -39.8376 -39.8207 -39.8207 -39.6966 -39.6966 -39.6801 -39.6801 -19.3179 -19.3179 -19.3175 -19.3175 -9.5046 -9.5046 -9.3354 -9.3354 -2.7944 -2.7944 -2.2766 -2.2766 -1.0009 -1.0009 -0.9797 -0.9797 -0.5535 -0.5535 -0.4838 -0.4838 4.5660 4.5660 4.7183 4.7183 5.0536 5.0536 5.1184 5.1184 9.3143 9.3143 10.2819 10.2819 11.6239 11.6239 11.7428 11.7428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2678 PWs) bands (ev): -39.8191 -39.8191 -39.7860 -39.7860 -39.7203 -39.7203 -39.6877 -39.6877 -19.2624 -19.2624 -19.2616 -19.2616 -9.4900 -9.4900 -9.2529 -9.2529 -2.8735 -2.8735 -2.1224 -2.1224 -1.5813 -1.5813 -1.4509 -1.4509 -0.8369 -0.8369 -0.6434 -0.6434 3.6994 3.6994 4.4534 4.4534 4.8263 4.8263 5.1266 5.1266 9.7300 9.7300 10.6247 10.6247 13.0894 13.0894 13.1525 13.1525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1363 ( 2669 PWs) bands (ev): -39.8126 -39.8126 -39.7967 -39.7967 -39.7097 -39.7097 -39.6941 -39.6941 -19.2622 -19.2622 -19.2618 -19.2618 -9.4339 -9.4339 -9.3155 -9.3155 -2.6887 -2.6887 -2.3117 -2.3117 -1.5513 -1.5513 -1.4829 -1.4829 -0.8025 -0.8025 -0.7051 -0.7051 3.9560 3.9560 4.3879 4.3879 4.8076 4.8076 4.9879 4.9879 9.9316 9.9316 10.4610 10.4610 12.4107 12.4107 12.7318 12.7318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2670 PWs) bands (ev): -39.7938 -39.7938 -39.7616 -39.7616 -39.7370 -39.7370 -39.7051 -39.7051 -19.2226 -19.2226 -19.2209 -19.2209 -9.3987 -9.3987 -9.2809 -9.2809 -2.6505 -2.6505 -2.3642 -2.3642 -1.8785 -1.8785 -1.7628 -1.7628 -1.0321 -1.0321 -0.7789 -0.7789 3.2394 3.2394 4.3804 4.3804 4.5303 4.5303 5.0651 5.0651 10.5065 10.5065 10.8136 10.8136 12.0988 12.0988 14.0590 14.0591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1363 ( 2673 PWs) bands (ev): -39.7883 -39.7883 -39.7740 -39.7740 -39.7248 -39.7248 -39.7106 -39.7106 -19.2222 -19.2222 -19.2213 -19.2213 -9.3703 -9.3703 -9.3114 -9.3114 -2.5551 -2.5551 -2.4014 -2.4014 -1.8909 -1.8909 -1.8244 -1.8244 -0.9791 -0.9791 -0.8529 -0.8529 3.5458 3.5458 4.1406 4.1406 4.6345 4.6345 4.9126 4.9126 10.4486 10.4486 10.8704 10.8704 12.0795 12.0795 13.0298 13.0298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2669 PWs) bands (ev): -39.7939 -39.7939 -39.7617 -39.7617 -39.7369 -39.7369 -39.7051 -39.7051 -19.2219 -19.2219 -19.2214 -19.2214 -9.4045 -9.4045 -9.2725 -9.2725 -2.6761 -2.6761 -2.2247 -2.2247 -1.8839 -1.8839 -1.6558 -1.6558 -1.0965 -1.0965 -1.0026 -1.0026 3.1356 3.1356 4.3789 4.3789 4.8049 4.8049 4.8751 4.8751 10.6658 10.6658 10.7730 10.7730 12.7006 12.7006 13.6086 13.6086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1363 ( 2674 PWs) bands (ev): -39.7884 -39.7884 -39.7740 -39.7740 -39.7247 -39.7247 -39.7105 -39.7105 -19.2218 -19.2218 -19.2216 -19.2216 -9.3727 -9.3727 -9.3068 -9.3068 -2.5595 -2.5595 -2.3308 -2.3308 -1.8277 -1.8277 -1.7157 -1.7157 -1.0950 -1.0950 -1.0501 -1.0501 3.4689 3.4689 4.1221 4.1221 4.7715 4.7715 4.8497 4.8497 10.6998 10.6998 10.8510 10.8510 12.3863 12.3863 12.8972 12.8972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2664 PWs) bands (ev): -39.7754 -39.7754 -39.7519 -39.7519 -39.7437 -39.7437 -39.7203 -39.7203 -19.2051 -19.2051 -19.2044 -19.2044 -9.3474 -9.3474 -9.3007 -9.3007 -2.4659 -2.4659 -2.3884 -2.3884 -2.0216 -2.0216 -1.6559 -1.6559 -1.2744 -1.2744 -1.1573 -1.1573 2.9079 2.9079 4.3942 4.3942 4.6577 4.6577 4.8610 4.8610 10.8353 10.8353 11.5907 11.5907 11.9816 11.9816 13.3391 13.3391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1363 ( 2674 PWs) bands (ev): -39.7718 -39.7718 -39.7620 -39.7620 -39.7336 -39.7336 -39.7239 -39.7239 -19.2049 -19.2049 -19.2046 -19.2046 -9.3362 -9.3362 -9.3129 -9.3129 -2.4307 -2.4307 -2.3874 -2.3874 -1.9540 -1.9540 -1.7669 -1.7669 -1.2620 -1.2620 -1.2041 -1.2041 3.2687 3.2687 4.0087 4.0087 4.7266 4.7266 4.8260 4.8260 11.0769 11.0769 11.5289 11.5289 11.7790 11.7790 12.6650 12.6650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3386 ev ! total energy = -189.05230029 Ry Harris-Foulkes estimate = -189.05230027 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -87.66689528 Ry hartree contribution = 56.89240368 Ry xc contribution = -45.13349397 Ry ewald contribution = -113.14431472 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Li2O2.save init_run : 3.95s CPU 16.12s WALL ( 1 calls) electrons : 39.44s CPU 41.74s WALL ( 1 calls) Called by init_run: wfcinit : 1.59s CPU 3.56s WALL ( 1 calls) potinit : 0.10s CPU 1.75s WALL ( 1 calls) Called by electrons: c_bands : 34.29s CPU 34.72s WALL ( 11 calls) sum_band : 4.02s CPU 4.43s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.97s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.56s WALL ( 12 calls) newd : 0.62s CPU 0.76s WALL ( 12 calls) mix_rho : 0.34s CPU 1.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.11s WALL ( 460 calls) cegterg : 33.51s CPU 33.75s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.29s WALL ( 220 calls) addusdens : 0.17s CPU 0.18s WALL ( 11 calls) Called by *egterg: h_psi : 18.00s CPU 19.42s WALL ( 1033 calls) s_psi : 1.10s CPU 1.14s WALL ( 1033 calls) g_psi : 0.02s CPU 0.03s WALL ( 793 calls) cdiaghg : 9.65s CPU 9.54s WALL ( 1013 calls) cegterg:over : 2.66s CPU 2.42s WALL ( 793 calls) cegterg:upda : 0.19s CPU 0.45s WALL ( 793 calls) cegterg:last : 0.12s CPU 0.21s WALL ( 238 calls) Called by h_psi: h_psi:vloc : 14.55s CPU 15.01s WALL ( 1033 calls) h_psi:vnl : 3.44s CPU 4.35s WALL ( 1033 calls) add_vuspsi : 0.61s CPU 0.94s WALL ( 1033 calls) General routines calbec : 3.69s CPU 4.10s WALL ( 1253 calls) fft : 0.60s CPU 1.91s WALL ( 356 calls) ffts : 0.03s CPU 0.07s WALL ( 92 calls) fftw : 16.46s CPU 16.68s WALL ( 132840 calls) interpolate : 0.08s CPU 0.14s WALL ( 92 calls) Parallel routines fft_scatter : 11.57s CPU 11.78s WALL ( 133288 calls) PWSCF : 0m48.20s CPU 1m23.99s WALL This run was terminated on: 6:58:26 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=