Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:57 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 36 processors 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 k-point group (pool) 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 28 28 8 1756 1756 257 Max 29 29 10 1762 1762 270 Sum 1015 1015 295 63305 63305 9501 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 = 103.0000 Ry charge density cutoff = 412.0000 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)= 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: /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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 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 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 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: 63305 G-vectors FFT dimensions: ( 40, 40, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 454, 44) NL pseudopotentials 0.39 Mb ( 227, 112) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1762) G-vector shells 0.01 Mb ( 850) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 454, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.15 Mb ( 112, 2, 44) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000002 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 1.8 secs per-process dynamical memory: 16.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 4.1 secs total energy = -188.77992959 Ry Harris-Foulkes estimate = -189.31987281 Ry estimated scf accuracy < 0.85516497 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 3.8 total cpu time spent up to now is 6.9 secs total energy = -188.96226700 Ry Harris-Foulkes estimate = -189.23761244 Ry estimated scf accuracy < 0.52553258 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 1.6 total cpu time spent up to now is 8.7 secs total energy = -189.00933036 Ry Harris-Foulkes estimate = -189.02724712 Ry estimated scf accuracy < 0.03540212 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-05, avg # of iterations = 4.2 total cpu time spent up to now is 12.0 secs total energy = -189.07294378 Ry Harris-Foulkes estimate = -189.13782023 Ry estimated scf accuracy < 0.13851382 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14.8 secs total energy = -189.09635446 Ry Harris-Foulkes estimate = -189.09652619 Ry estimated scf accuracy < 0.00056599 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 4.3 total cpu time spent up to now is 17.7 secs total energy = -189.09652936 Ry Harris-Foulkes estimate = -189.09656248 Ry estimated scf accuracy < 0.00005028 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 3.2 total cpu time spent up to now is 20.2 secs total energy = -189.09654783 Ry Harris-Foulkes estimate = -189.09655815 Ry estimated scf accuracy < 0.00001946 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-08, avg # of iterations = 2.1 total cpu time spent up to now is 22.1 secs total energy = -189.09655026 Ry Harris-Foulkes estimate = -189.09655050 Ry estimated scf accuracy < 0.00000081 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 4.3 total cpu time spent up to now is 25.1 secs total energy = -189.09655361 Ry Harris-Foulkes estimate = -189.09655375 Ry estimated scf accuracy < 0.00000195 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 1.0 total cpu time spent up to now is 26.8 secs total energy = -189.09655288 Ry Harris-Foulkes estimate = -189.09655361 Ry estimated scf accuracy < 0.00000164 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 3.2 total cpu time spent up to now is 29.0 secs total energy = -189.09655315 Ry Harris-Foulkes estimate = -189.09655315 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-11, avg # of iterations = 4.3 total cpu time spent up to now is 31.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7967 PWs) bands (ev): -39.8575 -39.8575 -39.8218 -39.8218 -39.6859 -39.6859 -39.6508 -39.6508 -19.3808 -19.3808 -19.3798 -19.3798 -9.6692 -9.6692 -9.2458 -9.2458 -3.1965 -3.1965 -1.9238 -1.9238 -0.3781 -0.3781 -0.3569 -0.3569 -0.2261 -0.2261 -0.2043 -0.2043 5.0274 5.0274 5.0525 5.0525 5.4356 5.4356 5.4626 5.4626 8.1788 8.1788 9.9690 9.9690 10.6470 10.6470 11.7114 11.7114 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 ( 7925 PWs) bands (ev): -39.8498 -39.8498 -39.8322 -39.8322 -39.6756 -39.6756 -39.6583 -39.6583 -19.3805 -19.3805 -19.3800 -19.3800 -9.5726 -9.5726 -9.3618 -9.3618 -2.8892 -2.8892 -2.2564 -2.2564 -0.3415 -0.3415 -0.3202 -0.3202 -0.2656 -0.2656 -0.2440 -0.2440 5.1287 5.1287 5.1542 5.1542 5.3326 5.3326 5.3591 5.3591 8.8105 8.8105 9.9853 9.9853 10.4869 10.4869 10.5776 10.5776 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 ( 7947 PWs) bands (ev): -39.8493 -39.8493 -39.8139 -39.8139 -39.6892 -39.6892 -39.6546 -39.6546 -19.3584 -19.3584 -19.3576 -19.3576 -9.6389 -9.6389 -9.2443 -9.2443 -3.1456 -3.1456 -1.9529 -1.9529 -0.6484 -0.6484 -0.4947 -0.4947 -0.4575 -0.4575 -0.2757 -0.2757 4.8311 4.8311 4.9178 4.9178 5.2175 5.2175 5.4129 5.4129 8.4329 8.4329 10.3076 10.3076 11.1191 11.1191 11.7825 11.7825 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 ( 7930 PWs) bands (ev): -39.8417 -39.8417 -39.8243 -39.8243 -39.6789 -39.6789 -39.6619 -39.6619 -19.3582 -19.3582 -19.3578 -19.3578 -9.5484 -9.5484 -9.3518 -9.3518 -2.8575 -2.8575 -2.2641 -2.2641 -0.6114 -0.6114 -0.5343 -0.5343 -0.4146 -0.4146 -0.3236 -0.3236 4.9384 4.9384 5.0400 5.0400 5.1356 5.1356 5.2880 5.2880 8.9782 8.9782 10.1481 10.1481 10.8994 10.8994 10.9648 10.9648 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 ( 7919 PWs) bands (ev): -39.8271 -39.8271 -39.7930 -39.7930 -39.6992 -39.6992 -39.6658 -39.6658 -19.3039 -19.3039 -19.3030 -19.3030 -9.5576 -9.5576 -9.2458 -9.2458 -3.0051 -3.0051 -2.0438 -2.0438 -1.2724 -1.2724 -1.0903 -1.0903 -0.6642 -0.6642 -0.4259 -0.4259 4.2213 4.2213 4.6512 4.6512 4.8388 4.8388 5.3059 5.3059 9.1086 9.1086 10.5630 10.5630 12.1612 12.1612 12.6393 12.6393 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 ( 7915 PWs) bands (ev): -39.8200 -39.8200 -39.8034 -39.8034 -39.6890 -39.6890 -39.6727 -39.6727 -19.3036 -19.3036 -19.3032 -19.3032 -9.4849 -9.4849 -9.3294 -9.3294 -2.7718 -2.7718 -2.2922 -2.2922 -1.2316 -1.2316 -1.1398 -1.1398 -0.6082 -0.6082 -0.4893 -0.4893 4.3964 4.3964 4.7066 4.7066 4.8150 4.8150 5.1404 5.1404 9.4559 9.4559 10.2748 10.2748 11.8597 11.8597 12.0619 12.0619 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 ( 7882 PWs) bands (ev): -39.7990 -39.7990 -39.7663 -39.7663 -39.7151 -39.7151 -39.6827 -39.6827 -19.2485 -19.2485 -19.2466 -19.2466 -9.4547 -9.4547 -9.2642 -9.2642 -2.8051 -2.8051 -2.2460 -2.2460 -1.7774 -1.7774 -1.6217 -1.6217 -0.8552 -0.8552 -0.5744 -0.5744 3.6086 3.6086 4.4128 4.4128 4.5242 4.5242 5.1901 5.1901 10.0969 10.0969 10.3761 10.3761 12.5596 12.5596 13.2523 13.2523 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 ( 7886 PWs) bands (ev): -39.7928 -39.7928 -39.7773 -39.7773 -39.7041 -39.7041 -39.6888 -39.6888 -19.2480 -19.2480 -19.2470 -19.2470 -9.4093 -9.4093 -9.3142 -9.3142 -2.6551 -2.6551 -2.3660 -2.3660 -1.7701 -1.7701 -1.6819 -1.6819 -0.7900 -0.7900 -0.6500 -0.6500 3.8525 3.8525 4.3126 4.3126 4.6064 4.6064 4.9932 4.9932 10.0678 10.0678 10.4498 10.4498 12.2326 12.2326 12.9044 12.9044 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 ( 7894 PWs) bands (ev): -39.7829 -39.7829 -39.7507 -39.7507 -39.7262 -39.7262 -39.6942 -39.6942 -19.2252 -19.2252 -19.2227 -19.2227 -9.3921 -9.3921 -9.2904 -9.2904 -2.5763 -2.5763 -2.5348 -2.5348 -1.8725 -1.8725 -1.8667 -1.8667 -0.9309 -0.9309 -0.6350 -0.6350 3.3644 3.3644 4.3196 4.3196 4.3979 4.3979 5.1412 5.1412 10.2670 10.2670 11.1279 11.1279 11.4983 11.4983 13.6689 13.6689 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 ( 7894 PWs) bands (ev): -39.7774 -39.7774 -39.7630 -39.7630 -39.7139 -39.7139 -39.6997 -39.6997 -19.2246 -19.2246 -19.2233 -19.2233 -9.3676 -9.3676 -9.3167 -9.3167 -2.5249 -2.5249 -2.5045 -2.5045 -1.9239 -1.9239 -1.9199 -1.9199 -0.8624 -0.8624 -0.7150 -0.7150 3.6332 3.6332 4.1519 4.1519 4.5243 4.5243 4.9329 4.9329 10.2374 10.2374 10.8540 10.8540 11.8570 11.8570 13.0738 13.0738 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 ( 7901 PWs) bands (ev): -39.8340 -39.8340 -39.7995 -39.7995 -39.6959 -39.6959 -39.6621 -39.6621 -19.3198 -19.3198 -19.3193 -19.3193 -9.5830 -9.5830 -9.2441 -9.2441 -3.0495 -3.0495 -2.0093 -2.0093 -1.0230 -1.0230 -0.9852 -0.9852 -0.5749 -0.5749 -0.4391 -0.4391 4.3907 4.3907 4.6590 4.6590 5.0895 5.0895 5.2649 5.2649 8.8944 8.8944 10.6167 10.6167 11.9272 11.9272 12.2026 12.2026 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 ( 7917 PWs) bands (ev): -39.8267 -39.8267 -39.8099 -39.8099 -39.6856 -39.6856 -39.6691 -39.6691 -19.3196 -19.3196 -19.3194 -19.3194 -9.5044 -9.5044 -9.3354 -9.3354 -2.7980 -2.7980 -2.2799 -2.2799 -1.0051 -1.0051 -0.9839 -0.9839 -0.5575 -0.5575 -0.4878 -0.4878 4.5630 4.5630 4.7149 4.7149 5.0505 5.0505 5.1157 5.1157 9.3092 9.3092 10.2768 10.2768 11.6208 11.6208 11.7376 11.7376 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 ( 7935 PWs) bands (ev): -39.8083 -39.8083 -39.7751 -39.7751 -39.7094 -39.7094 -39.6767 -39.6767 -19.2644 -19.2644 -19.2636 -19.2636 -9.4899 -9.4899 -9.2531 -9.2531 -2.8771 -2.8771 -2.1254 -2.1254 -1.5854 -1.5854 -1.4552 -1.4552 -0.8409 -0.8409 -0.6475 -0.6475 3.6965 3.6965 4.4498 4.4498 4.8229 4.8229 5.1237 5.1237 9.7253 9.7253 10.6221 10.6221 13.0852 13.0852 13.1488 13.1488 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 ( 7897 PWs) bands (ev): -39.8017 -39.8017 -39.7858 -39.7858 -39.6988 -39.6988 -39.6831 -39.6831 -19.2642 -19.2642 -19.2638 -19.2638 -9.4339 -9.4339 -9.3156 -9.3156 -2.6922 -2.6922 -2.3150 -2.3150 -1.5555 -1.5555 -1.4872 -1.4872 -0.8066 -0.8066 -0.7092 -0.7092 3.9530 3.9530 4.3845 4.3845 4.8045 4.8045 4.9848 4.9848 9.9273 9.9273 10.4577 10.4577 12.4085 12.4085 12.7287 12.7287 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 ( 7894 PWs) bands (ev): -39.7830 -39.7830 -39.7507 -39.7507 -39.7261 -39.7261 -39.6942 -39.6942 -19.2248 -19.2248 -19.2230 -19.2230 -9.3988 -9.3988 -9.2811 -9.2811 -2.6540 -2.6540 -2.3675 -2.3675 -1.8823 -1.8823 -1.7672 -1.7672 -1.0361 -1.0361 -0.7830 -0.7830 3.2365 3.2365 4.3767 4.3767 4.5269 4.5269 5.0620 5.0620 10.5049 10.5049 10.8090 10.8090 12.0954 12.0954 14.0555 14.0558 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 ( 7896 PWs) bands (ev): -39.7775 -39.7775 -39.7631 -39.7631 -39.7138 -39.7138 -39.6996 -39.6996 -19.2243 -19.2243 -19.2234 -19.2234 -9.3704 -9.3704 -9.3116 -9.3116 -2.5585 -2.5585 -2.4047 -2.4047 -1.8950 -1.8950 -1.8288 -1.8288 -0.9831 -0.9831 -0.8570 -0.8570 3.5429 3.5429 4.1373 4.1373 4.6313 4.6313 4.9094 4.9094 10.4459 10.4459 10.8676 10.8676 12.0758 12.0758 13.0262 13.0262 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 ( 7902 PWs) bands (ev): -39.7831 -39.7831 -39.7508 -39.7508 -39.7260 -39.7260 -39.6941 -39.6941 -19.2241 -19.2241 -19.2235 -19.2235 -9.4046 -9.4046 -9.2727 -9.2727 -2.6797 -2.6797 -2.2279 -2.2279 -1.8876 -1.8876 -1.6602 -1.6602 -1.1009 -1.1009 -1.0068 -1.0068 3.1333 3.1333 4.3754 4.3754 4.8017 4.8017 4.8709 4.8709 10.6613 10.6613 10.7709 10.7709 12.6964 12.6964 13.6061 13.6062 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 ( 7898 PWs) bands (ev): -39.7776 -39.7776 -39.7632 -39.7632 -39.7138 -39.7138 -39.6995 -39.6995 -19.2239 -19.2239 -19.2236 -19.2236 -9.3728 -9.3728 -9.3070 -9.3070 -2.5629 -2.5629 -2.3340 -2.3340 -1.8316 -1.8316 -1.7200 -1.7200 -1.0993 -1.0993 -1.0544 -1.0544 3.4665 3.4665 4.1193 4.1193 4.7677 4.7677 4.8456 4.8456 10.6958 10.6958 10.8483 10.8483 12.3836 12.3836 12.8950 12.8950 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 ( 7878 PWs) bands (ev): -39.7645 -39.7645 -39.7410 -39.7410 -39.7327 -39.7327 -39.7093 -39.7093 -19.2073 -19.2073 -19.2065 -19.2065 -9.3476 -9.3476 -9.3009 -9.3009 -2.4692 -2.4692 -2.3918 -2.3918 -2.0252 -2.0252 -1.6602 -1.6602 -1.2789 -1.2789 -1.1617 -1.1617 2.9058 2.9058 4.3914 4.3914 4.6533 4.6533 4.8569 4.8569 10.8334 10.8334 11.5857 11.5857 11.9779 11.9779 13.3365 13.3365 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 ( 7894 PWs) bands (ev): -39.7609 -39.7609 -39.7511 -39.7511 -39.7226 -39.7226 -39.7129 -39.7129 -19.2071 -19.2071 -19.2067 -19.2067 -9.3364 -9.3364 -9.3130 -9.3130 -2.4339 -2.4339 -2.3907 -2.3907 -1.9578 -1.9578 -1.7710 -1.7710 -1.2665 -1.2665 -1.2085 -1.2085 3.2665 3.2665 4.0063 4.0063 4.7224 4.7224 4.8218 4.8218 11.0742 11.0742 11.5256 11.5256 11.7754 11.7754 12.6624 12.6624 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 7.3370 ev ! total energy = -189.09655320 Ry Harris-Foulkes estimate = -189.09655320 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -87.73771078 Ry hartree contribution = 56.94444673 Ry xc contribution = -45.15897443 Ry ewald contribution = -113.14431472 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Li2O2.save init_run : 1.06s CPU 1.13s WALL ( 1 calls) electrons : 29.47s CPU 29.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 1.02s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 25.96s CPU 26.32s WALL ( 12 calls) sum_band : 3.31s CPU 3.37s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.11s CPU 0.12s WALL ( 13 calls) mix_rho : 0.05s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 500 calls) cegterg : 25.10s CPU 25.41s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.15s WALL ( 240 calls) addusdens : 0.08s CPU 0.09s WALL ( 12 calls) Called by *egterg: h_psi : 17.47s CPU 17.71s WALL ( 1035 calls) s_psi : 0.62s CPU 0.62s WALL ( 1035 calls) g_psi : 0.04s CPU 0.06s WALL ( 775 calls) cdiaghg : 4.81s CPU 4.83s WALL ( 1015 calls) cegterg:over : 0.90s CPU 0.90s WALL ( 775 calls) cegterg:upda : 0.95s CPU 0.95s WALL ( 775 calls) cegterg:last : 0.21s CPU 0.26s WALL ( 242 calls) cdiaghg:chol : 0.32s CPU 0.29s WALL ( 1015 calls) cdiaghg:inve : 0.11s CPU 0.14s WALL ( 1015 calls) cdiaghg:para : 0.29s CPU 0.28s WALL ( 2030 calls) Called by h_psi: h_psi:vloc : 15.81s CPU 15.99s WALL ( 1035 calls) h_psi:vnl : 1.59s CPU 1.64s WALL ( 1035 calls) add_vuspsi : 0.58s CPU 0.67s WALL ( 1035 calls) General routines calbec : 1.26s CPU 1.23s WALL ( 1275 calls) fft : 0.06s CPU 0.06s WALL ( 243 calls) fftw : 17.44s CPU 17.72s WALL ( 146792 calls) Parallel routines fft_scatter : 6.26s CPU 6.60s WALL ( 147035 calls) PWSCF : 32.28s CPU 33.50s WALL This run was terminated on: 20:36:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=