Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 99 99 27 4499 4499 637 Max 100 100 28 4506 4506 642 Sum 3577 3577 973 162075 162075 22983 bravais-lattice index = 14 lattice parameter (alat) = 10.4729 a.u. unit-cell volume = 1148.6721 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 60.00 number of Kohn-Sham states= 72 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)= 10.472861 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) 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 PseudoPot. # 3 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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) Co 17.00 58.93320 Co( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops. (no inversion) found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6S4 -6S4 6s_d -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 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 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -5 -7 -8 -6 -12 -9 -10 -11 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -15 -16 -20 -19 -23 -24 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 162075 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 1138, 72) NL pseudopotentials 1.39 Mb ( 569, 160) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4501) G-vector shells 0.01 Mb ( 773) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.00 Mb ( 1138, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.35 Mb ( 160, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 59.99493, renormalised to 60.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.6 secs total energy = -474.52426672 Ry Harris-Foulkes estimate = -475.73594978 Ry estimated scf accuracy < 1.67458793 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 4.2 total cpu time spent up to now is 14.3 secs total energy = -473.69102470 Ry Harris-Foulkes estimate = -477.05017862 Ry estimated scf accuracy < 11.23890898 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 4.2 total cpu time spent up to now is 19.0 secs total energy = -474.96645585 Ry Harris-Foulkes estimate = -475.35545545 Ry estimated scf accuracy < 1.52597078 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 3.9 total cpu time spent up to now is 23.2 secs total energy = -475.22234881 Ry Harris-Foulkes estimate = -475.36541168 Ry estimated scf accuracy < 0.84911789 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 1.1 total cpu time spent up to now is 26.8 secs total energy = -475.22393732 Ry Harris-Foulkes estimate = -475.26197071 Ry estimated scf accuracy < 0.15193041 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 3.7 total cpu time spent up to now is 30.9 secs total energy = -475.25342423 Ry Harris-Foulkes estimate = -475.25896422 Ry estimated scf accuracy < 0.02478613 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-05, avg # of iterations = 2.9 total cpu time spent up to now is 34.6 secs total energy = -475.25614311 Ry Harris-Foulkes estimate = -475.25646322 Ry estimated scf accuracy < 0.00057608 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-07, avg # of iterations = 7.2 total cpu time spent up to now is 41.5 secs total energy = -475.25676173 Ry Harris-Foulkes estimate = -475.25689871 Ry estimated scf accuracy < 0.00058365 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-07, avg # of iterations = 2.9 total cpu time spent up to now is 45.6 secs total energy = -475.25676255 Ry Harris-Foulkes estimate = -475.25679519 Ry estimated scf accuracy < 0.00012824 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 3.9 total cpu time spent up to now is 50.0 secs total energy = -475.25679355 Ry Harris-Foulkes estimate = -475.25679525 Ry estimated scf accuracy < 0.00001133 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 2.0 total cpu time spent up to now is 53.7 secs total energy = -475.25679157 Ry Harris-Foulkes estimate = -475.25679498 Ry estimated scf accuracy < 0.00001350 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 2.6 total cpu time spent up to now is 57.4 secs total energy = -475.25679277 Ry Harris-Foulkes estimate = -475.25679286 Ry estimated scf accuracy < 0.00000047 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-10, avg # of iterations = 4.2 total cpu time spent up to now is 63.0 secs total energy = -475.25679314 Ry Harris-Foulkes estimate = -475.25679315 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-11, avg # of iterations = 1.2 total cpu time spent up to now is 66.3 secs total energy = -475.25679313 Ry Harris-Foulkes estimate = -475.25679314 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 3.6 total cpu time spent up to now is 71.4 secs total energy = -475.25679314 Ry Harris-Foulkes estimate = -475.25679314 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 2.1 total cpu time spent up to now is 75.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20341 PWs) bands (ev): -90.4119 -90.4119 -56.1047 -56.1047 -54.3712 -54.3712 -54.3712 -54.3712 -43.7217 -43.7217 -22.2072 -22.2072 -22.1473 -22.1473 -22.1472 -22.1472 -22.1472 -22.1472 -8.5010 -8.5010 -7.8525 -7.8525 -7.8499 -7.8499 -7.8499 -7.8499 -5.8773 -5.8773 -5.3019 -5.3019 -5.3019 -5.3019 -4.8179 -4.8179 -4.8075 -4.8075 -4.8075 -4.8075 -4.6714 -4.6714 -4.6577 -4.6577 -4.6577 -4.6577 -4.3651 -4.3651 -4.3474 -4.3474 -4.3474 -4.3474 -0.3892 -0.3892 -0.3892 -0.3892 0.7081 0.7081 0.7081 0.7081 0.7274 0.7274 5.1797 5.1797 5.1797 5.1797 5.3046 5.3046 5.3046 5.3046 5.3281 5.3281 5.5395 5.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 20234 PWs) bands (ev): -90.4118 -90.4118 -56.1047 -56.1047 -54.3712 -54.3712 -54.3712 -54.3712 -43.7217 -43.7217 -22.2019 -22.2019 -22.1526 -22.1526 -22.1472 -22.1472 -22.1472 -22.1472 -8.4533 -8.4533 -7.9298 -7.9298 -7.8525 -7.8525 -7.8500 -7.8500 -5.8230 -5.8230 -5.2722 -5.2722 -5.2499 -5.2499 -4.8361 -4.8361 -4.8079 -4.8079 -4.8020 -4.8020 -4.7292 -4.7292 -4.6846 -4.6846 -4.6766 -4.6766 -4.3978 -4.3978 -4.3567 -4.3567 -4.3481 -4.3481 -0.3942 -0.3942 -0.3665 -0.3665 0.7217 0.7217 0.7807 0.7807 0.7951 0.7951 5.1779 5.1779 5.1899 5.1899 5.2238 5.2238 5.2461 5.2461 5.3188 5.3188 5.4979 5.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 20242 PWs) bands (ev): -90.4118 -90.4118 -56.1047 -56.1047 -54.3712 -54.3712 -54.3712 -54.3712 -43.7217 -43.7217 -22.1889 -22.1889 -22.1655 -22.1655 -22.1471 -22.1471 -22.1471 -22.1471 -8.3248 -8.3248 -8.1057 -8.1057 -7.8537 -7.8537 -7.8504 -7.8504 -5.7474 -5.7474 -5.1520 -5.1520 -5.1158 -5.1158 -4.9454 -4.9454 -4.8851 -4.8851 -4.7949 -4.7949 -4.7875 -4.7875 -4.7194 -4.7194 -4.7129 -4.7129 -4.4589 -4.4589 -4.3555 -4.3555 -4.3502 -4.3502 -0.4005 -0.4005 -0.3303 -0.3303 0.7347 0.7347 0.9039 0.9039 0.9180 0.9180 5.0131 5.0131 5.0289 5.0289 5.2668 5.2668 5.3049 5.3049 5.3433 5.3433 5.3943 5.3943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 20234 PWs) bands (ev): -90.4118 -90.4118 -56.1047 -56.1047 -54.3712 -54.3712 -54.3712 -54.3712 -43.7217 -43.7217 -22.1970 -22.1970 -22.1527 -22.1527 -22.1513 -22.1513 -22.1476 -22.1476 -8.4161 -8.4158 -7.9951 -7.9929 -7.8529 -7.8496 -7.8482 -7.8477 -5.7737 -5.7728 -5.2478 -5.2470 -5.2166 -5.2164 -4.8845 -4.8844 -4.8156 -4.8119 -4.7910 -4.7872 -4.7830 -4.7770 -4.6974 -4.6905 -4.6742 -4.6691 -4.4184 -4.4156 -4.3634 -4.3620 -4.3546 -4.3520 -0.3814 -0.3791 -0.3715 -0.3698 0.7754 0.7773 0.7993 0.8011 0.8379 0.8393 5.1278 5.1295 5.1747 5.2142 5.2170 5.2279 5.2395 5.2745 5.2828 5.2972 5.4694 5.4833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 20294 PWs) bands (ev): -90.4118 -90.4118 -56.1047 -56.1047 -54.3712 -54.3712 -54.3712 -54.3712 -43.7217 -43.7217 -22.1853 -22.1853 -22.1637 -22.1637 -22.1506 -22.1506 -22.1487 -22.1487 -8.3177 -8.3171 -8.1308 -8.1288 -7.8524 -7.8491 -7.8482 -7.8467 -5.6981 -5.6961 -5.1655 -5.1629 -5.1129 -5.1109 -5.0024 -5.0014 -4.9346 -4.9314 -4.7851 -4.7795 -4.7662 -4.7639 -4.7170 -4.7076 -4.6942 -4.6869 -4.4557 -4.4509 -4.3677 -4.3632 -4.3608 -4.3559 -0.3852 -0.3843 -0.3475 -0.3468 0.7903 0.7911 0.8982 0.9009 0.9173 0.9206 5.0356 5.0489 5.0570 5.0754 5.2574 5.2766 5.2935 5.3141 5.3288 5.3369 5.3965 5.4075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 20282 PWs) bands (ev): -90.4118 -90.4118 -56.1047 -56.1047 -54.3712 -54.3712 -54.3712 -54.3712 -43.7217 -43.7217 -22.1769 -22.1769 -22.1603 -22.1603 -22.1579 -22.1579 -22.1529 -22.1529 -8.3003 -8.2999 -8.1733 -8.1718 -7.8479 -7.8455 -7.8432 -7.8430 -5.6037 -5.6016 -5.1694 -5.1691 -5.1057 -5.1051 -5.0913 -5.0874 -5.0031 -5.0007 -4.7858 -4.7807 -4.7298 -4.7282 -4.7193 -4.7109 -4.6705 -4.6661 -4.4464 -4.4409 -4.3753 -4.3731 -4.3708 -4.3687 -0.3896 -0.3890 -0.3431 -0.3425 0.8783 0.8785 0.8916 0.8951 0.9211 0.9274 5.0886 5.0989 5.1435 5.1680 5.1827 5.1871 5.2750 5.2778 5.2888 5.2917 5.3909 5.4271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 20248 PWs) bands (ev): -90.4118 -90.4118 -56.1047 -56.1047 -54.3712 -54.3712 -54.3712 -54.3712 -43.7217 -43.7217 -22.1927 -22.1927 -22.1533 -22.1533 -22.1513 -22.1513 -22.1512 -22.1512 -8.3994 -8.3994 -8.0243 -8.0243 -7.8514 -7.8514 -7.8498 -7.8497 -5.7344 -5.7344 -5.2143 -5.2143 -5.2130 -5.2125 -4.9372 -4.9372 -4.8180 -4.8180 -4.8142 -4.8050 -4.7612 -4.7612 -4.7567 -4.7494 -4.6235 -4.6235 -4.4273 -4.4273 -4.3674 -4.3674 -4.3590 -4.3561 -0.3774 -0.3747 -0.3718 -0.3718 0.8068 0.8068 0.8361 0.8386 0.8499 0.8499 5.1419 5.1419 5.1576 5.1728 5.1728 5.1747 5.2671 5.2982 5.3110 5.3110 5.4952 5.4955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 20287 PWs) bands (ev): -90.4118 -90.4118 -56.1047 -56.1047 -54.3712 -54.3712 -54.3712 -54.3712 -43.7217 -43.7217 -22.1823 -22.1822 -22.1625 -22.1625 -22.1522 -22.1522 -22.1511 -22.1511 -8.3652 -8.3648 -8.0836 -8.0816 -7.8549 -7.8545 -7.8484 -7.8458 -5.6707 -5.6687 -5.1752 -5.1718 -5.1388 -5.1366 -5.0546 -5.0530 -4.9226 -4.9180 -4.8197 -4.8147 -4.7346 -4.7329 -4.7207 -4.7172 -4.6308 -4.6294 -4.4487 -4.4440 -4.3745 -4.3727 -4.3652 -4.3625 -0.3781 -0.3775 -0.3614 -0.3610 0.8192 0.8214 0.8861 0.8897 0.9117 0.9120 5.0861 5.0879 5.1150 5.1213 5.2096 5.2256 5.3171 5.3371 5.3586 5.3641 5.4268 5.4310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 20284 PWs) bands (ev): -90.4118 -90.4118 -56.1047 -56.1047 -54.3712 -54.3712 -54.3712 -54.3712 -43.7217 -43.7217 -22.1753 -22.1753 -22.1602 -22.1602 -22.1578 -22.1578 -22.1544 -22.1544 -8.4177 -8.4174 -8.0374 -8.0358 -7.8535 -7.8511 -7.8491 -7.8490 -5.6186 -5.6173 -5.1894 -5.1892 -5.1589 -5.1576 -5.1455 -5.1444 -4.9383 -4.9366 -4.8323 -4.8298 -4.6868 -4.6851 -4.6773 -4.6748 -4.6087 -4.6073 -4.4386 -4.4338 -4.3842 -4.3821 -4.3780 -4.3755 -0.3882 -0.3880 -0.3598 -0.3595 0.8596 0.8598 0.8746 0.8775 0.8972 0.9016 5.1737 5.1786 5.1971 5.2109 5.2214 5.2235 5.3301 5.3323 5.3581 5.3622 5.4170 5.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 20255 PWs) bands (ev): -90.4118 -90.4118 -56.1047 -56.1047 -54.3712 -54.3712 -54.3712 -54.3712 -43.7217 -43.7217 -22.1720 -22.1720 -22.1599 -22.1599 -22.1577 -22.1577 -22.1576 -22.1576 -8.5114 -8.5114 -7.9141 -7.9141 -7.8594 -7.8594 -7.8579 -7.8579 -5.6434 -5.6434 -5.2230 -5.2230 -5.2117 -5.2102 -5.2060 -5.2060 -4.8815 -4.8798 -4.8798 -4.8775 -4.6095 -4.6095 -4.5984 -4.5983 -4.5597 -4.5597 -4.4261 -4.4261 -4.4033 -4.4033 -4.3970 -4.3946 -0.3870 -0.3863 -0.3851 -0.3851 0.8320 0.8320 0.8414 0.8428 0.8619 0.8619 5.2894 5.2894 5.3268 5.3332 5.3332 5.3395 5.3755 5.3757 5.4161 5.4161 5.5132 5.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.5674 ev ! total energy = -475.25679314 Ry Harris-Foulkes estimate = -475.25679314 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -460.26405250 Ry hartree contribution = 243.73344359 Ry xc contribution = -80.29374484 Ry ewald contribution = -178.43243938 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file LiCoxCOx4.save init_run : 4.40s CPU 2.35s WALL ( 1 calls) electrons : 125.54s CPU 71.50s WALL ( 1 calls) Called by init_run: wfcinit : 3.52s CPU 1.82s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 105.96s CPU 61.22s WALL ( 16 calls) sum_band : 17.01s CPU 8.94s WALL ( 16 calls) v_of_rho : 0.26s CPU 0.13s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.25s CPU 0.13s WALL ( 17 calls) newd : 1.90s CPU 0.98s WALL ( 17 calls) mix_rho : 0.37s CPU 0.19s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.73s CPU 0.40s WALL ( 330 calls) cegterg : 100.57s CPU 58.41s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.25s WALL ( 160 calls) addusdens : 0.93s CPU 0.58s WALL ( 16 calls) Called by *egterg: h_psi : 69.27s CPU 37.69s WALL ( 697 calls) s_psi : 4.89s CPU 2.71s WALL ( 697 calls) g_psi : 0.22s CPU 0.14s WALL ( 527 calls) cdiaghg : 10.78s CPU 7.81s WALL ( 687 calls) cegterg:over : 5.29s CPU 3.55s WALL ( 527 calls) cegterg:upda : 5.31s CPU 3.43s WALL ( 527 calls) cegterg:last : 1.46s CPU 1.20s WALL ( 167 calls) cdiaghg:chol : 0.62s CPU 0.46s WALL ( 687 calls) cdiaghg:inve : 0.36s CPU 0.29s WALL ( 687 calls) cdiaghg:para : 0.66s CPU 0.51s WALL ( 1374 calls) Called by h_psi: h_psi:vloc : 57.75s CPU 31.23s WALL ( 697 calls) h_psi:vnl : 11.08s CPU 6.19s WALL ( 697 calls) add_vuspsi : 5.55s CPU 3.07s WALL ( 697 calls) General routines calbec : 7.83s CPU 4.30s WALL ( 857 calls) fft : 0.42s CPU 0.22s WALL ( 319 calls) fftw : 64.72s CPU 34.72s WALL ( 146672 calls) Parallel routines fft_scatter : 28.88s CPU 15.87s WALL ( 146991 calls) PWSCF : 2m13.45s CPU 1m17.90s WALL This run was terminated on: 2:35:20 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=