Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:55 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 1770 1770 268 Max 29 29 9 1777 1777 278 Sum 1027 1027 295 63833 63833 9741 bravais-lattice index = 14 lattice parameter (alat) = 5.9791 a.u. unit-cell volume = 451.9000 (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)= 5.979093 celldm(2)= 1.000000 celldm(3)= 2.441214 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 2.441214 ) 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 0.409632 ) 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 ) ( 1.2206068 ) 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 ) ( 1.2206068 ) 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 ) ( 1.2206068 ) 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 ) ( 1.2206068 ) 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 ) ( 1.2206068 ) 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 ) ( 1.2206068 ) 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 ) ( 1.2206068 ) 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 ) ( 1.2206068 ) 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 ) ( 1.2206068 ) 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 ) ( 1.2206068 ) 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 ) ( 1.2206068 ) 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 ) ( 1.2206068 ) 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 0.1365441), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1365441), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1365441), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1365441), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1365441), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1365441), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1365441), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1365441), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1365441), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1365441), 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: 63833 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 ( 1775) G-vector shells 0.01 Mb ( 793) 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= -0.000003 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 = 3.4 total cpu time spent up to now is 3.8 secs total energy = -189.09040796 Ry Harris-Foulkes estimate = -189.42304029 Ry estimated scf accuracy < 0.57202174 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 3.4 total cpu time spent up to now is 6.5 secs total energy = -189.26041268 Ry Harris-Foulkes estimate = -189.41019752 Ry estimated scf accuracy < 0.28118938 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-04, avg # of iterations = 1.9 total cpu time spent up to now is 8.3 secs total energy = -189.26976904 Ry Harris-Foulkes estimate = -189.28759281 Ry estimated scf accuracy < 0.02844845 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-05, avg # of iterations = 3.8 total cpu time spent up to now is 11.3 secs total energy = -189.31540139 Ry Harris-Foulkes estimate = -189.36071873 Ry estimated scf accuracy < 0.10592737 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-05, avg # of iterations = 3.0 total cpu time spent up to now is 13.9 secs total energy = -189.32788937 Ry Harris-Foulkes estimate = -189.32852774 Ry estimated scf accuracy < 0.00427171 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 1.3 total cpu time spent up to now is 15.5 secs total energy = -189.32672941 Ry Harris-Foulkes estimate = -189.32793976 Ry estimated scf accuracy < 0.00283372 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-06, avg # of iterations = 3.4 total cpu time spent up to now is 17.7 secs total energy = -189.32719539 Ry Harris-Foulkes estimate = -189.32722074 Ry estimated scf accuracy < 0.00007128 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 4.2 total cpu time spent up to now is 20.3 secs total energy = -189.32729089 Ry Harris-Foulkes estimate = -189.32729155 Ry estimated scf accuracy < 0.00000363 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 3.7 total cpu time spent up to now is 22.6 secs total energy = -189.32729110 Ry Harris-Foulkes estimate = -189.32729313 Ry estimated scf accuracy < 0.00000397 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.4 total cpu time spent up to now is 24.4 secs total energy = -189.32729126 Ry Harris-Foulkes estimate = -189.32729146 Ry estimated scf accuracy < 0.00000032 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 3.9 total cpu time spent up to now is 27.2 secs total energy = -189.32729199 Ry Harris-Foulkes estimate = -189.32729205 Ry estimated scf accuracy < 0.00000070 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 28.8 secs total energy = -189.32729169 Ry Harris-Foulkes estimate = -189.32729199 Ry estimated scf accuracy < 0.00000058 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 31.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8003 PWs) bands (ev): -39.9646 -39.9646 -39.9585 -39.9585 -39.5613 -39.5613 -39.5559 -39.5559 -16.0340 -16.0340 -15.8071 -15.8071 -11.7232 -11.7232 -10.9873 -10.9873 -2.1979 -2.1979 -0.3928 -0.3928 0.8982 0.8982 0.9197 0.9197 1.0775 1.0775 1.0994 1.0994 3.6247 3.6247 3.6502 3.6502 3.8849 3.8849 3.9112 3.9112 5.5359 5.5359 7.6451 7.6451 10.2301 10.2301 10.5815 10.5815 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 0.1365 ( 8015 PWs) bands (ev): -39.9631 -39.9631 -39.9600 -39.9600 -39.5600 -39.5600 -39.5573 -39.5573 -15.9816 -15.9816 -15.8685 -15.8685 -11.5444 -11.5444 -11.1778 -11.1778 -1.7948 -1.7948 -0.9083 -0.9083 0.9403 0.9403 0.9618 0.9618 1.0297 1.0297 1.0514 1.0514 3.6924 3.6924 3.7181 3.7181 3.8223 3.8223 3.8484 3.8484 6.1138 6.1138 7.1428 7.1428 10.4341 10.4341 10.6802 10.6802 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 ( 8005 PWs) bands (ev): -39.9621 -39.9621 -39.9568 -39.9568 -39.5587 -39.5587 -39.5540 -39.5540 -16.0067 -16.0067 -15.7901 -15.7901 -11.6598 -11.6598 -10.9553 -10.9553 -2.1625 -2.1625 -0.4238 -0.4238 0.5557 0.5557 0.7696 0.7696 0.8387 0.8387 1.0336 1.0336 3.2463 3.2463 3.5039 3.5039 3.5923 3.5923 3.9081 3.9081 5.6729 5.6729 7.6257 7.6257 10.6126 10.6126 10.9238 10.9238 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 0.1365 ( 7992 PWs) bands (ev): -39.9608 -39.9608 -39.9582 -39.9582 -39.5575 -39.5575 -39.5552 -39.5552 -15.9564 -15.9564 -15.8485 -15.8485 -11.4886 -11.4886 -11.1375 -11.1375 -1.7728 -1.7728 -0.9159 -0.9159 0.6064 0.6064 0.7505 0.7505 0.8305 0.8305 0.9609 0.9609 3.3694 3.3694 3.5544 3.5544 3.6131 3.6131 3.8129 3.8129 6.1722 6.1722 7.1405 7.1405 10.7941 10.7941 11.0030 11.0030 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 ( 7981 PWs) bands (ev): -39.9562 -39.9562 -39.9528 -39.9528 -39.5523 -39.5523 -39.5495 -39.5495 -15.9356 -15.9356 -15.7512 -15.7512 -11.4915 -11.4915 -10.8876 -10.8876 -2.0688 -2.0688 -0.5884 -0.5884 -0.0929 -0.0929 0.2484 0.2484 0.4844 0.4844 0.8714 0.8714 2.5012 2.5012 2.8771 2.8771 3.2519 3.2519 3.8712 3.8712 5.9474 5.9474 7.5338 7.5338 11.3794 11.3794 11.7551 11.7551 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 0.1365 ( 7990 PWs) bands (ev): -39.9554 -39.9554 -39.9536 -39.9536 -39.5516 -39.5516 -39.5502 -39.5502 -15.8923 -15.8923 -15.8003 -15.8003 -11.3444 -11.3444 -11.0431 -11.0431 -1.7179 -1.7179 -0.9519 -0.9519 -0.1155 -0.1155 0.0957 0.0957 0.5681 0.5681 0.7592 0.7592 2.6970 2.6970 2.9124 2.9124 3.4207 3.4207 3.7279 3.7279 6.2914 6.2914 7.0932 7.0932 11.5494 11.5494 11.7640 11.7640 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 ( 8000 PWs) bands (ev): -39.9504 -39.9504 -39.9487 -39.9487 -39.5460 -39.5460 -39.5448 -39.5448 -15.8539 -15.8539 -15.7185 -15.7185 -11.2882 -11.2882 -10.8462 -10.8462 -1.9616 -1.9616 -1.0450 -1.0450 -0.3886 -0.3886 -0.2743 -0.2743 0.2325 0.2325 0.7019 0.7019 1.9221 1.9221 2.1837 2.1837 3.0365 3.0365 3.8077 3.8077 6.2335 6.2335 7.3662 7.3662 11.7962 11.7962 12.6345 12.6345 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 0.1365 ( 7968 PWs) bands (ev): -39.9500 -39.9500 -39.9491 -39.9491 -39.5456 -39.5456 -39.5451 -39.5451 -15.8216 -15.8216 -15.7540 -15.7540 -11.1798 -11.1798 -10.9591 -10.9591 -1.6601 -1.6601 -1.0593 -1.0593 -0.7019 -0.7019 -0.4963 -0.4963 0.3312 0.3312 0.5617 0.5617 2.1532 2.1532 2.3135 2.3135 3.2498 3.2498 3.6311 3.6311 6.4105 6.4105 6.9869 6.9869 12.0442 12.0442 12.4710 12.4710 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 ( 7994 PWs) bands (ev): -39.9480 -39.9480 -39.9470 -39.9470 -39.5434 -39.5434 -39.5427 -39.5427 -15.8142 -15.8142 -15.7096 -15.7096 -11.1826 -11.1826 -10.8477 -10.8477 -1.9108 -1.9108 -1.2859 -1.2859 -0.4927 -0.4927 -0.4323 -0.4323 0.1350 0.1350 0.6320 0.6320 1.7516 1.7516 1.8633 1.8633 2.9537 2.9537 3.7780 3.7780 6.3828 6.3828 7.2561 7.2561 11.8566 11.8566 12.9628 12.9628 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 0.1365 ( 7986 PWs) bands (ev): -39.9478 -39.9478 -39.9473 -39.9473 -39.5432 -39.5432 -39.5429 -39.5429 -15.7889 -15.7889 -15.7367 -15.7367 -11.1001 -11.1001 -10.9328 -10.9328 -1.6333 -1.6333 -1.1852 -1.1852 -0.8533 -0.8533 -0.7295 -0.7295 0.2384 0.2384 0.4820 0.4820 1.9738 1.9738 2.0606 2.0606 3.1827 3.1827 3.5897 3.5897 6.4731 6.4731 6.9166 6.9166 12.1543 12.1543 12.6993 12.6993 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 ( 7975 PWs) bands (ev): -39.9580 -39.9580 -39.9539 -39.9539 -39.5541 -39.5541 -39.5508 -39.5508 -15.9571 -15.9571 -15.7623 -15.7623 -11.5432 -11.5432 -10.9060 -10.9060 -2.0949 -2.0949 -0.5131 -0.5131 0.1277 0.1277 0.2586 0.2586 0.7504 0.7504 0.8102 0.8102 2.7519 2.7519 3.0075 3.0075 3.4233 3.4233 3.7860 3.7860 5.8806 5.8806 7.5679 7.5679 11.2513 11.2513 11.5062 11.5062 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 0.1365 ( 7981 PWs) bands (ev): -39.9570 -39.9570 -39.9550 -39.9550 -39.5533 -39.5533 -39.5516 -39.5516 -15.9115 -15.9115 -15.8144 -15.8144 -11.3881 -11.3881 -11.0703 -11.0703 -1.7323 -1.7323 -0.9380 -0.9380 0.1374 0.1374 0.2399 0.2399 0.6920 0.6920 0.7404 0.7404 2.9307 2.9307 3.0820 3.0820 3.5000 3.5000 3.6781 3.6781 6.2641 6.2641 7.1152 7.1152 11.3988 11.3988 11.5617 11.5617 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 ( 7976 PWs) bands (ev): -39.9521 -39.9521 -39.9499 -39.9499 -39.5478 -39.5478 -39.5462 -39.5462 -15.8782 -15.8782 -15.7278 -15.7278 -11.3511 -11.3511 -10.8564 -10.8564 -1.9742 -1.9742 -0.8327 -0.8327 -0.3322 -0.3322 -0.2372 -0.2372 0.4066 0.4066 0.6406 0.6406 2.1609 2.1609 2.4489 2.4489 3.0615 3.0615 3.6444 3.6444 6.1789 6.1789 7.4262 7.4262 12.0262 12.0262 12.4558 12.4558 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 0.1365 ( 7981 PWs) bands (ev): -39.9516 -39.9516 -39.9505 -39.9505 -39.5474 -39.5474 -39.5466 -39.5466 -15.8425 -15.8425 -15.7674 -15.7674 -11.2301 -11.2301 -10.9832 -10.9832 -1.6632 -1.6632 -1.0110 -1.0110 -0.4757 -0.4757 -0.3322 -0.3322 0.3742 0.3742 0.5053 0.5053 2.3945 2.3945 2.5565 2.5565 3.2288 3.2288 3.5100 3.5100 6.3970 6.3970 7.0346 7.0346 12.1897 12.1897 12.4245 12.4245 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 ( 7969 PWs) bands (ev): -39.9480 -39.9480 -39.9470 -39.9470 -39.5433 -39.5433 -39.5428 -39.5428 -15.8108 -15.8108 -15.7122 -15.7122 -11.1756 -11.1756 -10.8558 -10.8558 -1.8535 -1.8535 -1.2259 -1.2259 -0.5647 -0.5647 -0.5026 -0.5026 0.1796 0.1796 0.5354 0.5354 1.8412 1.8412 2.0103 2.0103 2.8279 2.8279 3.5495 3.5495 6.4439 6.4439 7.2469 7.2469 12.3046 12.3046 13.2669 13.2669 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 0.1365 ( 7971 PWs) bands (ev): -39.9478 -39.9478 -39.9473 -39.9473 -39.5432 -39.5432 -39.5429 -39.5429 -15.7869 -15.7869 -15.7376 -15.7376 -11.0968 -11.0968 -10.9370 -10.9370 -1.5941 -1.5941 -1.1664 -1.1664 -0.8209 -0.8209 -0.6949 -0.6949 0.1561 0.1561 0.3557 0.3557 2.0797 2.0797 2.1873 2.1873 3.0442 3.0442 3.3973 3.3973 6.5157 6.5157 6.9268 6.9268 12.5585 12.5585 13.0364 13.0364 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 ( 7962 PWs) bands (ev): -39.9480 -39.9480 -39.9470 -39.9470 -39.5433 -39.5433 -39.5428 -39.5428 -15.8071 -15.8071 -15.7150 -15.7150 -11.1682 -11.1682 -10.8642 -10.8642 -1.7916 -1.7916 -1.1243 -1.1243 -0.7423 -0.7423 -0.5134 -0.5134 0.2790 0.2790 0.3853 0.3853 1.9863 1.9863 2.1602 2.1602 2.7087 2.7087 3.2616 3.2616 6.5022 6.5022 7.2355 7.2355 13.0769 13.0769 13.3875 13.3875 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 0.1365 ( 7983 PWs) bands (ev): -39.9478 -39.9478 -39.9473 -39.9473 -39.5432 -39.5432 -39.5429 -39.5429 -15.7848 -15.7848 -15.7387 -15.7387 -11.0933 -11.0933 -10.9414 -10.9414 -1.5539 -1.5539 -1.1489 -1.1489 -0.7382 -0.7382 -0.6971 -0.6971 0.1187 0.1187 0.1726 0.1726 2.2546 2.2546 2.3291 2.3291 2.8918 2.8918 3.1383 3.1383 6.5564 6.5564 6.9348 6.9348 13.1952 13.1952 13.3813 13.3813 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 ( 7956 PWs) bands (ev): -39.9464 -39.9464 -39.9458 -39.9458 -39.5415 -39.5415 -39.5413 -39.5413 -15.7642 -15.7642 -15.7222 -15.7222 -11.0478 -11.0478 -10.9112 -10.9112 -1.6185 -1.6185 -1.3287 -1.3287 -0.8976 -0.8976 -0.6614 -0.6614 0.1935 0.1935 0.3232 0.3232 1.9796 1.9796 2.0784 2.0784 2.4801 2.4801 3.0867 3.0867 6.7287 6.7287 7.0604 7.0604 13.4016 13.4016 14.1897 14.1897 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 0.1365 ( 7965 PWs) bands (ev): -39.9462 -39.9462 -39.9460 -39.9460 -39.5415 -39.5415 -39.5414 -39.5414 -15.7539 -15.7539 -15.7328 -15.7328 -11.0138 -11.0138 -10.9456 -10.9456 -1.4497 -1.4497 -1.2714 -1.2714 -0.8955 -0.8955 -0.7716 -0.7716 -0.0321 -0.0321 0.0633 0.0633 2.2325 2.2325 2.3061 2.3061 2.6722 2.6722 2.9597 2.9597 6.6714 6.6714 6.8424 6.8424 13.5848 13.5848 13.9690 13.9690 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 4.8998 ev ! total energy = -189.32729182 Ry Harris-Foulkes estimate = -189.32729182 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.30607462 Ry hartree contribution = 48.55590171 Ry xc contribution = -44.45777348 Ry ewald contribution = -122.11934543 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Li2O2.save init_run : 1.04s CPU 1.11s WALL ( 1 calls) electrons : 29.01s CPU 29.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.96s CPU 1.00s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 25.28s CPU 25.70s WALL ( 13 calls) sum_band : 3.51s CPU 3.55s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.04s WALL ( 14 calls) newd : 0.12s CPU 0.13s WALL ( 14 calls) mix_rho : 0.04s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 540 calls) cegterg : 24.42s CPU 24.70s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.16s WALL ( 260 calls) addusdens : 0.10s CPU 0.10s WALL ( 13 calls) Called by *egterg: h_psi : 17.10s CPU 17.35s WALL ( 1050 calls) s_psi : 0.65s CPU 0.62s WALL ( 1050 calls) g_psi : 0.10s CPU 0.05s WALL ( 770 calls) cdiaghg : 4.40s CPU 4.48s WALL ( 1030 calls) cegterg:over : 0.84s CPU 0.86s WALL ( 770 calls) cegterg:upda : 0.89s CPU 0.87s WALL ( 770 calls) cegterg:last : 0.28s CPU 0.27s WALL ( 260 calls) cdiaghg:chol : 0.30s CPU 0.28s WALL ( 1030 calls) cdiaghg:inve : 0.13s CPU 0.13s WALL ( 1030 calls) cdiaghg:para : 0.22s CPU 0.27s WALL ( 2060 calls) Called by h_psi: h_psi:vloc : 15.32s CPU 15.59s WALL ( 1050 calls) h_psi:vnl : 1.68s CPU 1.67s WALL ( 1050 calls) add_vuspsi : 0.75s CPU 0.68s WALL ( 1050 calls) General routines calbec : 1.20s CPU 1.27s WALL ( 1310 calls) fft : 0.06s CPU 0.07s WALL ( 262 calls) fftw : 17.23s CPU 17.41s WALL ( 149700 calls) Parallel routines fft_scatter : 5.92s CPU 6.06s WALL ( 149962 calls) PWSCF : 31.83s CPU 33.10s WALL This run was terminated on: 20:36:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=