Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8: 5 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 64 17 2930 2906 409 Max 65 65 18 2938 2925 415 Sum 4675 4675 1261 211375 210103 29627 bravais-lattice index = 14 lattice parameter (alat) = 14.5383 a.u. unit-cell volume = 2172.8173 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 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)= 14.538270 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Co 17.00 58.93320 Co( 1.00) I 7.00 126.90450 I( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 211375 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 210103 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 742, 82) NL pseudopotentials 1.25 Mb ( 371, 220) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2931) G-vector shells 0.01 Mb ( 936) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.71 Mb ( 742, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.55 Mb ( 220, 2, 82) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 67.99943, renormalised to 68.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 63.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.1 secs total energy = -486.47732207 Ry Harris-Foulkes estimate = -502.06138539 Ry estimated scf accuracy < 18.41127879 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 26.9 secs total energy = -499.71342737 Ry Harris-Foulkes estimate = -532.71307344 Ry estimated scf accuracy < 91.94077573 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 38.9 secs total energy = -502.96061509 Ry Harris-Foulkes estimate = -506.03900771 Ry estimated scf accuracy < 19.21096743 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 46.7 secs total energy = -502.14992560 Ry Harris-Foulkes estimate = -503.20761914 Ry estimated scf accuracy < 11.58701749 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 54.3 secs total energy = -502.18425268 Ry Harris-Foulkes estimate = -502.23905986 Ry estimated scf accuracy < 7.62287276 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 61.8 secs total energy = -501.44968890 Ry Harris-Foulkes estimate = -502.19374997 Ry estimated scf accuracy < 7.46324715 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 69.5 secs total energy = -500.97796407 Ry Harris-Foulkes estimate = -501.54977719 Ry estimated scf accuracy < 2.91809696 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 1.8 total cpu time spent up to now is 77.4 secs total energy = -501.53679784 Ry Harris-Foulkes estimate = -501.65709318 Ry estimated scf accuracy < 10.31647851 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 1.2 total cpu time spent up to now is 85.1 secs total energy = -501.54162216 Ry Harris-Foulkes estimate = -501.62357794 Ry estimated scf accuracy < 5.81439255 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 1.0 total cpu time spent up to now is 92.6 secs total energy = -501.78038103 Ry Harris-Foulkes estimate = -501.56018337 Ry estimated scf accuracy < 2.70140265 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 2.8 total cpu time spent up to now is 101.1 secs total energy = -500.71402930 Ry Harris-Foulkes estimate = -502.15992812 Ry estimated scf accuracy < 17.77645714 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 1.6 total cpu time spent up to now is 108.9 secs total energy = -501.33564630 Ry Harris-Foulkes estimate = -501.35664804 Ry estimated scf accuracy < 0.64564387 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-04, avg # of iterations = 2.9 total cpu time spent up to now is 117.6 secs total energy = -501.46131281 Ry Harris-Foulkes estimate = -501.44379843 Ry estimated scf accuracy < 0.44628720 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 125.4 secs total energy = -501.45610870 Ry Harris-Foulkes estimate = -501.46565794 Ry estimated scf accuracy < 0.84925149 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 133.1 secs total energy = -501.39568311 Ry Harris-Foulkes estimate = -501.45713511 Ry estimated scf accuracy < 0.72240440 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 1.5 total cpu time spent up to now is 140.8 secs total energy = -501.42334000 Ry Harris-Foulkes estimate = -501.42479949 Ry estimated scf accuracy < 0.05780577 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-05, avg # of iterations = 4.7 total cpu time spent up to now is 150.2 secs total energy = -501.42659473 Ry Harris-Foulkes estimate = -501.42706620 Ry estimated scf accuracy < 0.02022877 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 3.7 total cpu time spent up to now is 159.6 secs total energy = -501.43173749 Ry Harris-Foulkes estimate = -501.43234120 Ry estimated scf accuracy < 0.01188670 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 2.6 total cpu time spent up to now is 167.7 secs total energy = -501.43299766 Ry Harris-Foulkes estimate = -501.43381591 Ry estimated scf accuracy < 0.02749366 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 1.0 total cpu time spent up to now is 175.2 secs total energy = -501.42847899 Ry Harris-Foulkes estimate = -501.43329083 Ry estimated scf accuracy < 0.01809938 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 4.6 total cpu time spent up to now is 185.5 secs total energy = -501.42664464 Ry Harris-Foulkes estimate = -501.43613102 Ry estimated scf accuracy < 0.22318143 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 3.5 total cpu time spent up to now is 194.0 secs total energy = -501.43127633 Ry Harris-Foulkes estimate = -501.43166376 Ry estimated scf accuracy < 0.01213062 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 1.0 total cpu time spent up to now is 201.5 secs total energy = -501.43140773 Ry Harris-Foulkes estimate = -501.43146858 Ry estimated scf accuracy < 0.01056909 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 1.0 total cpu time spent up to now is 209.1 secs total energy = -501.43128906 Ry Harris-Foulkes estimate = -501.43145186 Ry estimated scf accuracy < 0.00978833 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 216.6 secs total energy = -501.43098932 Ry Harris-Foulkes estimate = -501.43133426 Ry estimated scf accuracy < 0.00680892 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 224.7 secs total energy = -501.43142462 Ry Harris-Foulkes estimate = -501.43182054 Ry estimated scf accuracy < 0.00297313 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-06, avg # of iterations = 3.3 total cpu time spent up to now is 233.8 secs total energy = -501.43175492 Ry Harris-Foulkes estimate = -501.43180436 Ry estimated scf accuracy < 0.00059360 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-07, avg # of iterations = 4.1 total cpu time spent up to now is 242.8 secs total energy = -501.43178822 Ry Harris-Foulkes estimate = -501.43180134 Ry estimated scf accuracy < 0.00010790 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 4.8 total cpu time spent up to now is 252.6 secs total energy = -501.43180783 Ry Harris-Foulkes estimate = -501.43181028 Ry estimated scf accuracy < 0.00003717 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-08, avg # of iterations = 3.5 total cpu time spent up to now is 261.1 secs total energy = -501.43273312 Ry Harris-Foulkes estimate = -501.43273533 Ry estimated scf accuracy < 0.00029067 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 268.8 secs total energy = -501.43273144 Ry Harris-Foulkes estimate = -501.43273330 Ry estimated scf accuracy < 0.00025741 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 276.3 secs total energy = -501.43272142 Ry Harris-Foulkes estimate = -501.43273161 Ry estimated scf accuracy < 0.00021412 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-08, avg # of iterations = 1.8 total cpu time spent up to now is 284.1 secs total energy = -501.43271814 Ry Harris-Foulkes estimate = -501.43272370 Ry estimated scf accuracy < 0.00007347 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-08, avg # of iterations = 2.8 total cpu time spent up to now is 292.1 secs total energy = -501.43272055 Ry Harris-Foulkes estimate = -501.43272066 Ry estimated scf accuracy < 0.00000399 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-09, avg # of iterations = 5.5 total cpu time spent up to now is 303.1 secs total energy = -501.43272264 Ry Harris-Foulkes estimate = -501.43272263 Ry estimated scf accuracy < 0.00000146 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 310.7 secs total energy = -501.43272260 Ry Harris-Foulkes estimate = -501.43272265 Ry estimated scf accuracy < 0.00000185 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 318.4 secs total energy = -501.43272246 Ry Harris-Foulkes estimate = -501.43272260 Ry estimated scf accuracy < 0.00000154 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 326.4 secs total energy = -501.43272248 Ry Harris-Foulkes estimate = -501.43272251 Ry estimated scf accuracy < 0.00000017 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-10, avg # of iterations = 4.2 total cpu time spent up to now is 335.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26301 PWs) bands (ev): -93.0002 -93.0002 -58.6098 -58.6098 -56.8617 -56.8617 -56.8617 -56.8617 -13.0217 -13.0217 -12.3043 -12.3043 -12.2990 -12.2990 -12.2990 -12.2990 -12.1504 -12.1504 -12.1504 -12.1504 -11.6953 -11.6953 -11.5294 -11.5294 -11.5145 -11.5145 -2.9384 -2.9384 -2.9384 -2.9384 -2.8063 -2.8063 -2.7860 -2.7860 -2.7391 -2.7391 -2.7162 -2.7162 -2.7162 -2.7162 -2.3601 -2.3601 -2.3601 -2.3601 -1.8074 -1.8074 -1.7849 -1.7849 -1.2187 -1.2187 -1.2187 -1.2187 -1.0072 -1.0072 -1.0072 -1.0072 -0.9083 -0.9083 -0.4913 -0.4913 -0.4913 -0.4913 -0.4815 -0.4815 -0.3116 -0.3116 -0.3116 -0.3116 -0.1007 -0.1007 -0.1007 -0.1007 -0.0165 -0.0165 -0.0062 -0.0062 -0.0062 -0.0062 0.1631 0.1631 0.1631 0.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0600 0.0600 0.0600 0.0600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 26260 PWs) bands (ev): -93.0000 -93.0000 -58.6097 -58.6097 -56.8617 -56.8617 -56.8616 -56.8616 -12.9821 -12.9821 -12.3819 -12.3819 -12.2987 -12.2987 -12.2954 -12.2954 -12.1550 -12.1550 -12.1548 -12.1548 -11.6481 -11.6481 -11.5334 -11.5334 -11.5200 -11.5200 -3.1309 -3.1309 -3.0271 -3.0271 -2.9797 -2.9797 -2.7250 -2.7250 -2.6902 -2.6902 -2.6501 -2.6501 -2.3957 -2.3957 -2.1087 -2.1087 -2.0370 -2.0370 -1.8616 -1.8616 -1.7585 -1.7585 -1.3083 -1.3083 -1.2692 -1.2692 -1.0212 -1.0212 -0.9478 -0.9478 -0.8518 -0.8518 -0.6298 -0.6298 -0.4953 -0.4953 -0.4723 -0.4723 -0.4639 -0.4639 -0.4587 -0.4587 -0.2755 -0.2755 -0.1437 -0.1437 -0.0269 -0.0269 -0.0098 -0.0098 0.0000 0.0000 0.0104 0.0104 0.0655 0.0655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9997 0.9997 0.0045 0.0045 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 0.0000-0.6124 ( 26272 PWs) bands (ev): -93.0000 -93.0000 -58.6097 -58.6097 -56.8617 -56.8617 -56.8616 -56.8616 -12.9330 -12.9330 -12.4651 -12.4651 -12.2947 -12.2947 -12.2915 -12.2915 -12.1598 -12.1598 -12.1594 -12.1594 -11.6138 -11.6138 -11.5362 -11.5362 -11.5208 -11.5208 -3.2312 -3.2312 -3.0938 -3.0938 -3.0913 -3.0913 -2.6534 -2.6534 -2.6519 -2.6519 -2.5473 -2.5473 -2.1019 -2.1019 -1.8902 -1.8902 -1.8059 -1.8059 -1.7000 -1.7000 -1.6328 -1.6328 -1.5896 -1.5896 -1.2685 -1.2685 -1.1357 -1.1357 -1.0511 -1.0511 -0.8635 -0.8635 -0.7503 -0.7503 -0.6901 -0.6901 -0.4909 -0.4909 -0.4760 -0.4760 -0.4575 -0.4575 -0.3306 -0.3306 -0.2725 -0.2725 -0.1710 -0.1710 -0.1051 -0.1051 -0.0853 -0.0853 -0.0439 -0.0439 0.0547 0.0547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.2048 0.2048 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 26260 PWs) bands (ev): -93.0000 -93.0000 -58.6097 -58.6097 -56.8617 -56.8617 -56.8616 -56.8616 -12.9821 -12.9821 -12.3819 -12.3819 -12.2987 -12.2987 -12.2954 -12.2954 -12.1550 -12.1550 -12.1548 -12.1548 -11.6481 -11.6481 -11.5334 -11.5334 -11.5200 -11.5200 -3.1309 -3.1309 -3.0271 -3.0271 -2.9797 -2.9797 -2.7250 -2.7250 -2.6902 -2.6902 -2.6501 -2.6501 -2.3957 -2.3957 -2.1087 -2.1087 -2.0370 -2.0370 -1.8616 -1.8616 -1.7585 -1.7585 -1.3083 -1.3083 -1.2692 -1.2692 -1.0212 -1.0212 -0.9478 -0.9478 -0.8518 -0.8518 -0.6298 -0.6298 -0.4953 -0.4953 -0.4723 -0.4723 -0.4639 -0.4639 -0.4587 -0.4587 -0.2755 -0.2755 -0.1437 -0.1437 -0.0269 -0.0269 -0.0098 -0.0098 0.0000 0.0000 0.0103 0.0103 0.0655 0.0655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9997 0.9997 0.0045 0.0045 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 0.2887 0.2041 ( 26309 PWs) bands (ev): -93.0002 -93.0002 -58.6098 -58.6098 -56.8617 -56.8617 -56.8617 -56.8617 -12.9731 -12.9731 -12.3660 -12.3660 -12.3040 -12.3040 -12.3006 -12.3006 -12.1888 -12.1888 -12.1497 -12.1497 -11.6337 -11.6337 -11.5361 -11.5361 -11.5199 -11.5199 -3.1424 -3.1424 -2.9368 -2.9368 -2.8275 -2.8275 -2.7141 -2.7141 -2.7064 -2.7064 -2.6519 -2.6519 -2.5169 -2.5169 -2.2492 -2.2492 -1.9556 -1.9556 -1.9149 -1.9149 -1.7053 -1.7053 -1.4175 -1.4175 -1.1920 -1.1920 -1.1792 -1.1792 -0.9176 -0.9176 -0.7862 -0.7862 -0.6045 -0.6045 -0.5167 -0.5167 -0.4768 -0.4768 -0.4688 -0.4688 -0.4498 -0.4498 -0.2319 -0.2319 -0.1803 -0.1803 -0.0522 -0.0522 -0.0171 -0.0171 -0.0122 -0.0122 0.0012 0.0012 0.0716 0.0716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9994 0.9994 0.0002 0.0002 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 0.2887-0.7144 ( 26245 PWs) bands (ev): -92.9999 -92.9999 -58.6097 -58.6097 -56.8616 -56.8616 -56.8616 -56.8616 -12.9304 -12.9304 -12.4195 -12.4195 -12.3075 -12.3075 -12.2984 -12.2984 -12.2087 -12.2087 -12.1541 -12.1541 -11.5980 -11.5980 -11.5364 -11.5364 -11.5249 -11.5249 -3.1173 -3.1173 -3.0237 -3.0237 -2.9884 -2.9884 -2.6312 -2.6312 -2.6166 -2.6166 -2.5566 -2.5566 -2.2311 -2.2311 -2.0271 -2.0271 -1.9504 -1.9504 -1.9199 -1.9199 -1.7839 -1.7839 -1.5460 -1.5460 -1.2819 -1.2819 -1.1087 -1.1087 -0.9639 -0.9639 -0.8704 -0.8704 -0.6648 -0.6648 -0.5931 -0.5931 -0.4752 -0.4752 -0.4566 -0.4566 -0.4022 -0.4022 -0.3086 -0.3086 -0.2264 -0.2264 -0.1642 -0.1642 -0.0786 -0.0786 -0.0502 -0.0502 0.0044 0.0044 0.0710 0.0710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9803 0.9803 0.0487 0.0487 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 26259 PWs) bands (ev): -92.9999 -92.9999 -58.6097 -58.6097 -56.8616 -56.8616 -56.8616 -56.8616 -12.9410 -12.9410 -12.4252 -12.4252 -12.3099 -12.3099 -12.2930 -12.2930 -12.1776 -12.1776 -12.1596 -12.1596 -11.6096 -11.6096 -11.5342 -11.5342 -11.5253 -11.5253 -3.1937 -3.1937 -3.0908 -3.0908 -2.8885 -2.8885 -2.6570 -2.6570 -2.6298 -2.6298 -2.6109 -2.6109 -2.3475 -2.3475 -2.0052 -2.0052 -1.9286 -1.9286 -1.7365 -1.7365 -1.6150 -1.6150 -1.5593 -1.5593 -1.2327 -1.2327 -1.1847 -1.1847 -0.9762 -0.9762 -0.8952 -0.8952 -0.7468 -0.7468 -0.5635 -0.5635 -0.4596 -0.4596 -0.4537 -0.4537 -0.4098 -0.4098 -0.3337 -0.3337 -0.2632 -0.2632 -0.1384 -0.1384 -0.1073 -0.1073 -0.0519 -0.0519 -0.0127 -0.0127 0.0634 0.0634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9995 0.9995 0.9887 0.9887 0.2446 0.2446 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 26272 PWs) bands (ev): -93.0000 -93.0000 -58.6097 -58.6097 -56.8617 -56.8617 -56.8616 -56.8616 -12.9330 -12.9330 -12.4651 -12.4651 -12.2947 -12.2947 -12.2915 -12.2915 -12.1598 -12.1598 -12.1594 -12.1594 -11.6138 -11.6138 -11.5362 -11.5362 -11.5208 -11.5208 -3.2312 -3.2312 -3.0938 -3.0938 -3.0913 -3.0913 -2.6534 -2.6534 -2.6519 -2.6519 -2.5473 -2.5473 -2.1019 -2.1019 -1.8902 -1.8902 -1.8059 -1.8059 -1.7000 -1.7000 -1.6328 -1.6328 -1.5896 -1.5896 -1.2685 -1.2685 -1.1357 -1.1357 -1.0511 -1.0511 -0.8635 -0.8635 -0.7503 -0.7503 -0.6901 -0.6901 -0.4909 -0.4909 -0.4760 -0.4760 -0.4575 -0.4575 -0.3306 -0.3306 -0.2725 -0.2725 -0.1710 -0.1710 -0.1051 -0.1051 -0.0853 -0.0853 -0.0439 -0.0439 0.0547 0.0547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.2048 0.2048 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 26245 PWs) bands (ev): -92.9999 -92.9999 -58.6097 -58.6097 -56.8616 -56.8616 -56.8616 -56.8616 -12.9304 -12.9304 -12.4195 -12.4195 -12.3075 -12.3075 -12.2984 -12.2984 -12.2087 -12.2087 -12.1541 -12.1541 -11.5980 -11.5980 -11.5364 -11.5364 -11.5249 -11.5249 -3.1173 -3.1173 -3.0237 -3.0237 -2.9884 -2.9884 -2.6312 -2.6312 -2.6166 -2.6166 -2.5566 -2.5566 -2.2311 -2.2311 -2.0271 -2.0271 -1.9504 -1.9504 -1.9199 -1.9199 -1.7839 -1.7839 -1.5460 -1.5460 -1.2819 -1.2819 -1.1087 -1.1087 -0.9639 -0.9639 -0.8704 -0.8704 -0.6648 -0.6648 -0.5931 -0.5931 -0.4752 -0.4752 -0.4566 -0.4566 -0.4022 -0.4022 -0.3086 -0.3086 -0.2264 -0.2264 -0.1642 -0.1642 -0.0786 -0.0786 -0.0502 -0.0502 0.0044 0.0044 0.0710 0.0710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9803 0.9803 0.0487 0.0487 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 26238 PWs) bands (ev): -92.9998 -92.9998 -58.6096 -58.6096 -56.8616 -56.8616 -56.8616 -56.8616 -12.9271 -12.9271 -12.3299 -12.3299 -12.3179 -12.3179 -12.3055 -12.3055 -12.3022 -12.3022 -12.1490 -12.1490 -11.5847 -11.5847 -11.5427 -11.5427 -11.5224 -11.5224 -2.9366 -2.9366 -2.9351 -2.9351 -2.7793 -2.7793 -2.6065 -2.6065 -2.5983 -2.5983 -2.5846 -2.5846 -2.5293 -2.5293 -2.2378 -2.2378 -2.0971 -2.0971 -2.0285 -2.0285 -1.8096 -1.8096 -1.5978 -1.5978 -1.2398 -1.2398 -1.0280 -1.0280 -0.9066 -0.9066 -0.8840 -0.8840 -0.5894 -0.5894 -0.5439 -0.5439 -0.4882 -0.4882 -0.4358 -0.4358 -0.3966 -0.3966 -0.3499 -0.3499 -0.2904 -0.2904 -0.2389 -0.2389 -0.0283 -0.0283 -0.0129 -0.0129 0.0699 0.0699 0.1131 0.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9706 0.9706 0.5164 0.5164 0.0133 0.0133 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 26245 PWs) bands (ev): -92.9999 -92.9999 -58.6097 -58.6097 -56.8616 -56.8616 -56.8616 -56.8616 -12.9304 -12.9304 -12.4195 -12.4195 -12.3075 -12.3075 -12.2984 -12.2984 -12.2087 -12.2087 -12.1541 -12.1541 -11.5980 -11.5980 -11.5364 -11.5364 -11.5249 -11.5249 -3.1173 -3.1173 -3.0237 -3.0237 -2.9884 -2.9884 -2.6312 -2.6312 -2.6166 -2.6166 -2.5566 -2.5566 -2.2311 -2.2311 -2.0271 -2.0271 -1.9504 -1.9504 -1.9200 -1.9200 -1.7839 -1.7839 -1.5460 -1.5460 -1.2819 -1.2819 -1.1087 -1.1087 -0.9639 -0.9639 -0.8704 -0.8704 -0.6648 -0.6648 -0.5931 -0.5931 -0.4752 -0.4752 -0.4566 -0.4566 -0.4022 -0.4022 -0.3086 -0.3086 -0.2264 -0.2264 -0.1642 -0.1642 -0.0786 -0.0786 -0.0502 -0.0502 0.0044 0.0044 0.0710 0.0710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9803 0.9803 0.0487 0.0487 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 26259 PWs) bands (ev): -92.9999 -92.9999 -58.6097 -58.6097 -56.8616 -56.8616 -56.8616 -56.8616 -12.9410 -12.9410 -12.4252 -12.4252 -12.3099 -12.3099 -12.2930 -12.2930 -12.1776 -12.1776 -12.1596 -12.1596 -11.6096 -11.6096 -11.5342 -11.5342 -11.5253 -11.5253 -3.1937 -3.1937 -3.0908 -3.0908 -2.8885 -2.8885 -2.6570 -2.6570 -2.6298 -2.6298 -2.6109 -2.6109 -2.3475 -2.3475 -2.0052 -2.0052 -1.9286 -1.9286 -1.7365 -1.7365 -1.6150 -1.6150 -1.5593 -1.5593 -1.2327 -1.2327 -1.1847 -1.1847 -0.9762 -0.9762 -0.8952 -0.8952 -0.7468 -0.7468 -0.5635 -0.5635 -0.4596 -0.4596 -0.4537 -0.4537 -0.4098 -0.4098 -0.3337 -0.3337 -0.2632 -0.2632 -0.1384 -0.1384 -0.1073 -0.1073 -0.0519 -0.0519 -0.0127 -0.0127 0.0635 0.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9995 0.9995 0.9887 0.9887 0.2446 0.2446 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 26204 PWs) bands (ev): -92.9997 -92.9997 -58.6096 -58.6096 -56.8616 -56.8616 -56.8616 -56.8616 -12.9199 -12.9199 -12.3985 -12.3985 -12.3184 -12.3184 -12.3156 -12.3156 -12.2230 -12.2230 -12.1558 -12.1558 -11.5845 -11.5845 -11.5324 -11.5324 -11.5323 -11.5323 -3.1533 -3.1533 -2.9365 -2.9365 -2.8427 -2.8427 -2.6033 -2.6033 -2.5976 -2.5976 -2.5320 -2.5320 -2.4468 -2.4468 -2.1357 -2.1357 -1.9553 -1.9553 -1.9352 -1.9352 -1.6908 -1.6908 -1.5213 -1.5213 -1.3123 -1.3123 -1.0645 -1.0645 -0.9742 -0.9742 -0.9088 -0.9088 -0.7206 -0.7206 -0.6950 -0.6950 -0.4580 -0.4580 -0.4509 -0.4509 -0.3385 -0.3385 -0.2976 -0.2976 -0.2325 -0.2325 -0.1499 -0.1499 -0.0822 -0.0822 -0.0746 -0.0746 -0.0237 -0.0237 -0.0207 -0.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9994 0.9994 0.3159 0.3159 0.0222 0.0222 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.3490 ev ! total energy = -501.43272249 Ry Harris-Foulkes estimate = -501.43272250 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -439.01033372 Ry hartree contribution = 235.77279069 Ry xc contribution = -106.39885605 Ry ewald contribution = -191.79554558 Ry smearing contrib. (-TS) = -0.00077783 Ry convergence has been achieved in 39 iterations Writing output data file CoxIN2x3.save init_run : 3.43s CPU 3.53s WALL ( 1 calls) electrons : 327.55s CPU 330.32s WALL ( 1 calls) Called by init_run: wfcinit : 3.07s CPU 3.10s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 266.32s CPU 268.64s WALL ( 39 calls) sum_band : 56.76s CPU 57.12s WALL ( 39 calls) v_of_rho : 0.55s CPU 0.57s WALL ( 40 calls) v_h : 0.02s CPU 0.05s WALL ( 40 calls) v_xc : 0.53s CPU 0.53s WALL ( 40 calls) newd : 2.96s CPU 2.99s WALL ( 40 calls) mix_rho : 0.58s CPU 0.57s WALL ( 39 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.82s WALL ( 1027 calls) cegterg : 256.38s CPU 258.45s WALL ( 507 calls) Called by sum_band: sum_band:bec : 2.06s CPU 2.11s WALL ( 507 calls) addusdens : 1.82s CPU 1.84s WALL ( 39 calls) Called by *egterg: h_psi : 206.57s CPU 208.67s WALL ( 1681 calls) s_psi : 5.62s CPU 5.57s WALL ( 1681 calls) g_psi : 0.24s CPU 0.24s WALL ( 1161 calls) cdiaghg : 22.86s CPU 22.92s WALL ( 1668 calls) cegterg:over : 6.25s CPU 6.32s WALL ( 1161 calls) cegterg:upda : 5.90s CPU 5.79s WALL ( 1161 calls) cegterg:last : 2.45s CPU 2.50s WALL ( 507 calls) cdiaghg:chol : 1.09s CPU 1.00s WALL ( 1668 calls) cdiaghg:inve : 0.59s CPU 0.61s WALL ( 1668 calls) cdiaghg:para : 1.14s CPU 1.30s WALL ( 3336 calls) Called by h_psi: h_psi:vloc : 192.16s CPU 194.21s WALL ( 1681 calls) h_psi:vnl : 14.08s CPU 14.07s WALL ( 1681 calls) add_vuspsi : 6.74s CPU 6.73s WALL ( 1681 calls) General routines calbec : 10.52s CPU 10.51s WALL ( 2188 calls) fft : 1.26s CPU 1.31s WALL ( 1224 calls) ffts : 0.42s CPU 0.39s WALL ( 316 calls) fftw : 228.98s CPU 231.13s WALL ( 449972 calls) interpolate : 0.76s CPU 0.75s WALL ( 316 calls) Parallel routines fft_scatter : 103.07s CPU 104.61s WALL ( 451512 calls) PWSCF : 5m36.97s CPU 5m41.69s WALL This run was terminated on: 12:13:47 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=