Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:31:32 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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 16 4 1697 608 94 Max 32 17 5 1706 624 105 Sum 1135 583 163 61239 22155 3613 bravais-lattice index = 14 lattice parameter (alat) = 6.4005 a.u. unit-cell volume = 449.3935 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 6.400502 celldm(2)= 1.000000 celldm(3)= 1.979037 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 1.979037 ) 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 0.505296 ) PseudoPot. # 1 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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. # 2 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 Sc 11.00 44.95590 Sc( 1.00) C 4.00 12.01070 C( 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 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 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 inv. 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 ) 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= 43 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1263240), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.2526481), wk = 0.0030864 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1283001 0.1263240), wk = 0.0185185 k( 6) = ( 0.0000000 0.1283001 -0.2526481), wk = 0.0185185 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2566001 0.1263240), wk = 0.0185185 k( 9) = ( 0.0000000 0.2566001 -0.2526481), wk = 0.0185185 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3849002 0.1263240), wk = 0.0185185 k( 12) = ( 0.0000000 0.3849002 -0.2526481), wk = 0.0185185 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.5132002 0.1263240), wk = 0.0185185 k( 15) = ( 0.0000000 0.5132002 -0.2526481), wk = 0.0185185 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1924501 0.1263240), wk = 0.0370370 k( 18) = ( 0.1111111 0.1924501 -0.2526481), wk = 0.0185185 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.3207501 0.1263240), wk = 0.0370370 k( 21) = ( 0.1111111 0.3207501 -0.2526481), wk = 0.0370370 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.4490502 0.1263240), wk = 0.0370370 k( 24) = ( 0.1111111 0.4490502 -0.2526481), wk = 0.0370370 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.5773503 0.1263240), wk = 0.0370370 k( 27) = ( 0.1111111 0.5773503 -0.2526481), wk = 0.0185185 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.3849002 0.1263240), wk = 0.0370370 k( 30) = ( 0.2222222 0.3849002 -0.2526481), wk = 0.0185185 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.5132002 0.1263240), wk = 0.0370370 k( 33) = ( 0.2222222 0.5132002 -0.2526481), wk = 0.0370370 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.5773503 0.1263240), wk = 0.0123457 k( 36) = ( 0.3333333 0.5773503 -0.2526481), wk = 0.0061728 k( 37) = ( 0.0000000 0.1283001 -0.1263240), wk = 0.0185185 k( 38) = ( 0.0000000 0.2566001 -0.1263240), wk = 0.0185185 k( 39) = ( 0.0000000 0.3849002 -0.1263240), wk = 0.0185185 k( 40) = ( 0.0000000 0.5132002 -0.1263240), wk = 0.0185185 k( 41) = ( -0.1111111 0.3207501 -0.1263240), wk = 0.0370370 k( 42) = ( -0.1111111 0.4490502 -0.1263240), wk = 0.0370370 k( 43) = ( -0.2222222 0.5132002 -0.1263240), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0030864 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0185185 k( 9) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0185185 k( 15) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0185185 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0370370 k( 18) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0185185 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0370370 k( 21) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0370370 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0370370 k( 24) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0370370 k( 27) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0185185 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0370370 k( 30) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0185185 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0370370 k( 33) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0370370 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0123457 k( 36) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0061728 k( 37) = ( 0.0000000 0.1111111 -0.2500000), wk = 0.0185185 k( 38) = ( 0.0000000 0.2222222 -0.2500000), wk = 0.0185185 k( 39) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0185185 k( 40) = ( 0.0000000 0.4444444 -0.2500000), wk = 0.0185185 k( 41) = ( -0.1111111 0.3333333 -0.2500000), wk = 0.0370370 k( 42) = ( -0.1111111 0.4444444 -0.2500000), wk = 0.0370370 k( 43) = ( -0.2222222 0.5555556 -0.2500000), wk = 0.0370370 Dense grid: 61239 G-vectors FFT dimensions: ( 45, 45, 81) Smooth grid: 22155 G-vectors FFT dimensions: ( 30, 30, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 156, 34) NL pseudopotentials 0.10 Mb ( 78, 82) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1699) G-vector shells 0.01 Mb ( 822) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 156, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.09 Mb ( 82, 2, 34) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 25.99483, renormalised to 26.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 21.9 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 4.3 secs total energy = -207.03102562 Ry Harris-Foulkes estimate = -208.65537300 Ry estimated scf accuracy < 2.00990699 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-03, avg # of iterations = 5.0 total cpu time spent up to now is 7.5 secs total energy = -206.36780596 Ry Harris-Foulkes estimate = -210.48580356 Ry estimated scf accuracy < 13.08268421 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-03, avg # of iterations = 5.0 total cpu time spent up to now is 10.3 secs total energy = -208.23045626 Ry Harris-Foulkes estimate = -208.30334784 Ry estimated scf accuracy < 0.26911699 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.8 total cpu time spent up to now is 12.3 secs total energy = -208.26159136 Ry Harris-Foulkes estimate = -208.26528388 Ry estimated scf accuracy < 0.03955292 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 6.1 total cpu time spent up to now is 15.5 secs total energy = -208.26580616 Ry Harris-Foulkes estimate = -208.27191353 Ry estimated scf accuracy < 0.02968377 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 5.0 total cpu time spent up to now is 18.3 secs total energy = -208.27369334 Ry Harris-Foulkes estimate = -208.27988873 Ry estimated scf accuracy < 0.06087495 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 19.9 secs total energy = -208.26121757 Ry Harris-Foulkes estimate = -208.27474068 Ry estimated scf accuracy < 0.04424542 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 3.7 total cpu time spent up to now is 22.1 secs total energy = -208.26424117 Ry Harris-Foulkes estimate = -208.26555822 Ry estimated scf accuracy < 0.00462452 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.5 total cpu time spent up to now is 25.0 secs total energy = -208.26589871 Ry Harris-Foulkes estimate = -208.26594517 Ry estimated scf accuracy < 0.00016798 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-07, avg # of iterations = 6.7 total cpu time spent up to now is 28.8 secs total energy = -208.26601442 Ry Harris-Foulkes estimate = -208.26601621 Ry estimated scf accuracy < 0.00009877 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 30.4 secs total energy = -208.26598978 Ry Harris-Foulkes estimate = -208.26601744 Ry estimated scf accuracy < 0.00008703 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 1.7 total cpu time spent up to now is 32.1 secs total energy = -208.26599290 Ry Harris-Foulkes estimate = -208.26599407 Ry estimated scf accuracy < 0.00002845 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 5.0 total cpu time spent up to now is 34.6 secs total energy = -208.26599751 Ry Harris-Foulkes estimate = -208.26599834 Ry estimated scf accuracy < 0.00000459 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 3.7 total cpu time spent up to now is 36.8 secs total energy = -208.26599816 Ry Harris-Foulkes estimate = -208.26599812 Ry estimated scf accuracy < 0.00000194 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-09, avg # of iterations = 2.3 total cpu time spent up to now is 38.6 secs total energy = -208.26599802 Ry Harris-Foulkes estimate = -208.26599828 Ry estimated scf accuracy < 0.00000187 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-09, avg # of iterations = 1.1 total cpu time spent up to now is 40.3 secs total energy = -208.26599798 Ry Harris-Foulkes estimate = -208.26599809 Ry estimated scf accuracy < 0.00000133 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-09, avg # of iterations = 2.3 total cpu time spent up to now is 42.1 secs total energy = -208.26599780 Ry Harris-Foulkes estimate = -208.26599804 Ry estimated scf accuracy < 0.00000091 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 5.0 total cpu time spent up to now is 44.6 secs total energy = -208.26599802 Ry Harris-Foulkes estimate = -208.26599803 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 5.1 total cpu time spent up to now is 47.5 secs total energy = -208.26599807 Ry Harris-Foulkes estimate = -208.26599806 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-11, avg # of iterations = 5.0 total cpu time spent up to now is 50.3 secs total energy = -208.26599808 Ry Harris-Foulkes estimate = -208.26599807 Ry estimated scf accuracy < 0.00000006 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-11, avg # of iterations = 1.2 total cpu time spent up to now is 52.1 secs total energy = -208.26599806 Ry Harris-Foulkes estimate = -208.26599808 Ry estimated scf accuracy < 0.00000007 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-11, avg # of iterations = 4.2 total cpu time spent up to now is 54.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2759 PWs) bands (ev): -42.0631 -42.0631 -42.0011 -42.0011 -21.0802 -21.0802 -20.8777 -20.8777 -20.5722 -20.5722 -20.3930 -20.3930 -20.3861 -20.3861 -20.3381 -20.3381 -2.7872 -2.7872 3.3221 3.3221 5.3751 5.3751 5.6013 5.6013 5.6018 5.6018 8.8384 8.8384 8.8493 8.8493 8.9215 8.9215 9.8333 9.8333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1263 ( 2783 PWs) bands (ev): -42.0631 -42.0631 -42.0012 -42.0012 -21.0791 -21.0791 -20.8784 -20.8784 -20.5717 -20.5717 -20.3931 -20.3931 -20.3872 -20.3872 -20.3382 -20.3382 -2.7778 -2.7778 3.1648 3.1648 5.5991 5.5991 5.5996 5.5996 5.7372 5.7372 8.5981 8.5981 8.8280 8.8280 8.8400 8.8400 9.6972 9.6972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2526 ( 2800 PWs) bands (ev): -42.0630 -42.0630 -42.0012 -42.0012 -21.0781 -21.0781 -20.8792 -20.8792 -20.5712 -20.5712 -20.3931 -20.3931 -20.3883 -20.3883 -20.3384 -20.3384 -2.7683 -2.7683 3.0331 3.0331 5.5973 5.5973 5.5978 5.5978 6.1527 6.1527 8.1682 8.1682 8.8176 8.8176 8.8295 8.8295 9.6234 9.6235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2767 PWs) bands (ev): -42.0583 -42.0583 -41.9996 -41.9996 -21.0789 -21.0789 -20.8932 -20.8932 -20.5787 -20.5787 -20.4233 -20.4233 -20.3826 -20.3826 -20.3530 -20.3530 -2.6737 -2.6737 3.5389 3.5389 4.9682 4.9682 5.6289 5.6289 5.9209 5.9209 8.5086 8.5086 8.9444 8.9444 8.9745 8.9745 9.2228 9.2229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1263 ( 2768 PWs) bands (ev): -42.0582 -42.0582 -41.9996 -41.9996 -21.0779 -21.0779 -20.8939 -20.8939 -20.5781 -20.5781 -20.4238 -20.4238 -20.3831 -20.3831 -20.3531 -20.3531 -2.6657 -2.6657 3.3871 3.3871 5.1516 5.1516 5.6286 5.6286 6.0129 6.0129 8.4627 8.4627 8.6784 8.6784 8.9554 8.9555 9.5036 9.5036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2526 ( 2784 PWs) bands (ev): -42.0582 -42.0582 -41.9997 -41.9997 -21.0771 -21.0771 -20.8946 -20.8946 -20.5776 -20.5776 -20.4242 -20.4242 -20.3837 -20.3837 -20.3531 -20.3531 -2.6575 -2.6575 3.2571 3.2571 5.2492 5.2492 5.6257 5.6257 6.2513 6.2513 8.2800 8.2800 8.5417 8.5417 8.9546 8.9546 9.6585 9.6588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2775 PWs) bands (ev): -42.0456 -42.0456 -41.9962 -41.9962 -21.0780 -21.0780 -20.9369 -20.9369 -20.5929 -20.5929 -20.4739 -20.4739 -20.4139 -20.4139 -20.3709 -20.3709 -2.3854 -2.3854 4.0662 4.0662 4.4742 4.4742 5.6703 5.6703 6.3319 6.3319 7.8595 7.8595 8.5895 8.5895 9.0945 9.0945 9.2948 9.2949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1263 ( 2759 PWs) bands (ev): -42.0455 -42.0455 -41.9963 -41.9963 -21.0773 -21.0773 -20.9373 -20.9373 -20.5923 -20.5923 -20.4743 -20.4743 -20.4136 -20.4136 -20.3712 -20.3712 -2.3811 -2.3811 3.9792 3.9792 4.5550 4.5550 5.6722 5.6722 6.3121 6.3121 7.8526 7.8526 8.4746 8.4746 9.2680 9.2683 9.3966 9.3966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2526 ( 2760 PWs) bands (ev): -42.0455 -42.0455 -41.9963 -41.9963 -21.0766 -21.0766 -20.9379 -20.9379 -20.5917 -20.5917 -20.4747 -20.4747 -20.4139 -20.4139 -20.3714 -20.3714 -2.3757 -2.3757 3.8325 3.8325 4.6394 4.6394 5.6698 5.6698 6.5288 6.5288 7.8467 7.8467 8.3687 8.3687 9.2877 9.2877 9.4283 9.4283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2766 PWs) bands (ev): -42.0296 -42.0296 -41.9939 -41.9939 -21.0796 -21.0796 -20.9956 -20.9956 -20.6026 -20.6026 -20.5255 -20.5255 -20.4545 -20.4545 -20.3839 -20.3839 -2.0574 -2.0574 3.8989 3.8989 4.8800 4.8800 5.6704 5.6704 6.8204 6.8204 7.3153 7.3153 8.2508 8.2508 9.4448 9.4448 9.7515 9.7515 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1263 ( 2764 PWs) bands (ev): -42.0296 -42.0296 -41.9939 -41.9939 -21.0793 -21.0793 -20.9959 -20.9959 -20.6021 -20.6021 -20.5260 -20.5260 -20.4540 -20.4540 -20.3842 -20.3842 -2.0568 -2.0568 3.9723 3.9723 4.7984 4.7984 5.6741 5.6741 6.7426 6.7426 7.3006 7.3006 8.2462 8.2462 9.5702 9.5702 9.7172 9.7172 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2526 ( 2760 PWs) bands (ev): -42.0295 -42.0295 -41.9939 -41.9939 -21.0789 -21.0789 -20.9964 -20.9964 -20.6017 -20.6017 -20.5263 -20.5263 -20.4539 -20.4539 -20.3843 -20.3843 -2.0544 -2.0544 3.9251 3.9251 4.7856 4.7856 5.6741 5.6741 6.9396 6.9396 7.2756 7.2756 8.3381 8.3381 9.4325 9.4325 9.7517 9.7518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2784 PWs) bands (ev): -42.0172 -42.0172 -41.9943 -41.9943 -21.0762 -21.0762 -21.0454 -21.0454 -20.6008 -20.6008 -20.5622 -20.5622 -20.4770 -20.4770 -20.3933 -20.3933 -1.8451 -1.8451 3.6576 3.6576 5.2923 5.2923 5.6467 5.6467 6.9285 6.9285 7.5067 7.5067 8.1039 8.1039 9.8957 9.8957 10.3013 10.3015 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 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1263 ( 2769 PWs) bands (ev): -42.0172 -42.0172 -41.9944 -41.9944 -21.0762 -21.0762 -21.0455 -21.0455 -20.6006 -20.6006 -20.5625 -20.5625 -20.4764 -20.4764 -20.3934 -20.3934 -1.8457 -1.8457 3.6822 3.6822 5.2667 5.2667 5.6510 5.6510 6.9473 6.9473 7.4944 7.4944 8.0697 8.0697 9.8131 9.8131 10.2497 10.2498 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 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.2526 ( 2748 PWs) bands (ev): -42.0171 -42.0171 -41.9944 -41.9944 -21.0760 -21.0760 -21.0459 -21.0459 -20.6004 -20.6004 -20.5625 -20.5625 -20.4761 -20.4761 -20.3933 -20.3933 -1.8454 -1.8454 3.6740 3.6740 5.2476 5.2476 5.6541 5.6541 6.9751 6.9751 7.5743 7.5743 8.1732 8.1732 9.6216 9.6216 10.2682 10.2684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2761 PWs) bands (ev): -42.0495 -42.0495 -41.9972 -41.9972 -21.0778 -21.0778 -20.9226 -20.9226 -20.5890 -20.5890 -20.4603 -20.4603 -20.3998 -20.3998 -20.3696 -20.3696 -2.4728 -2.4728 3.9339 3.9339 4.5899 4.5899 5.6164 5.6164 6.2246 6.2246 8.1002 8.1002 8.8073 8.8074 8.9162 8.9162 9.2199 9.2199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1263 ( 2766 PWs) bands (ev): -42.0495 -42.0495 -41.9972 -41.9972 -21.0771 -21.0771 -20.9232 -20.9232 -20.5884 -20.5884 -20.4608 -20.4608 -20.4000 -20.4000 -20.3698 -20.3698 -2.4670 -2.4670 3.7846 3.7846 4.7167 4.7167 5.5998 5.5998 6.3559 6.3559 8.1005 8.1005 8.5074 8.5074 9.0150 9.0151 9.4359 9.4359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.2526 ( 2760 PWs) bands (ev): -42.0494 -42.0494 -41.9973 -41.9973 -21.0763 -21.0763 -20.9237 -20.9237 -20.5878 -20.5878 -20.4612 -20.4612 -20.4001 -20.4001 -20.3701 -20.3701 -2.4611 -2.4611 3.6708 3.6708 4.8065 4.8065 5.5861 5.5861 6.5009 6.5009 8.1009 8.1009 8.3070 8.3070 9.0398 9.0398 9.6976 9.6978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2756 PWs) bands (ev): -42.0351 -42.0351 -41.9944 -41.9944 -21.0784 -21.0784 -20.9726 -20.9726 -20.6011 -20.6011 -20.5094 -20.5094 -20.4380 -20.4380 -20.3854 -20.3854 -2.1650 -2.1650 4.1508 4.1508 4.6034 4.6034 5.5359 5.5359 6.6511 6.6511 7.5751 7.5751 8.4836 8.4836 9.1210 9.1210 9.4273 9.4273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1263 ( 2755 PWs) bands (ev): -42.0350 -42.0350 -41.9944 -41.9944 -21.0780 -21.0780 -20.9730 -20.9730 -20.6007 -20.6007 -20.5099 -20.5099 -20.4377 -20.4377 -20.3857 -20.3857 -2.1628 -2.1628 4.2483 4.2483 4.4760 4.4760 5.5120 5.5120 6.7120 6.7120 7.5995 7.5995 8.3269 8.3269 9.1473 9.1473 9.6213 9.6213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.2526 ( 2768 PWs) bands (ev): -42.0350 -42.0350 -41.9945 -41.9945 -21.0775 -21.0775 -20.9735 -20.9735 -20.6002 -20.6002 -20.5102 -20.5102 -20.4378 -20.4378 -20.3858 -20.3858 -2.1597 -2.1597 4.1766 4.1766 4.4905 4.4905 5.5023 5.5023 6.9267 6.9267 7.5950 7.5950 8.2728 8.2728 8.9772 8.9772 9.8843 9.8844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2776 PWs) bands (ev): -42.0204 -42.0204 -41.9939 -41.9939 -21.0780 -21.0780 -21.0250 -21.0250 -20.6081 -20.6081 -20.5477 -20.5477 -20.4716 -20.4716 -20.3989 -20.3989 -1.8968 -1.8968 3.8609 3.8609 5.1642 5.1642 5.4518 5.4518 7.0914 7.0914 7.3463 7.3463 8.1955 8.1955 9.6374 9.6374 9.8324 9.8324 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1263 ( 2767 PWs) bands (ev): -42.0204 -42.0204 -41.9940 -41.9940 -21.0780 -21.0780 -21.0252 -21.0252 -20.6079 -20.6079 -20.5480 -20.5480 -20.4711 -20.4711 -20.3990 -20.3990 -1.8969 -1.8969 3.9033 3.9033 5.1103 5.1103 5.4417 5.4417 7.0642 7.0642 7.4313 7.4313 8.1648 8.1648 9.4264 9.4264 9.9551 9.9551 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 0.5231 0.5231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.2526 ( 2760 PWs) bands (ev): -42.0204 -42.0204 -41.9940 -41.9940 -21.0777 -21.0777 -21.0256 -21.0256 -20.6078 -20.6078 -20.5480 -20.5480 -20.4709 -20.4709 -20.3989 -20.3989 -1.8959 -1.8959 3.8885 3.8885 5.0799 5.0799 5.4388 5.4388 7.1683 7.1683 7.5233 7.5233 8.2701 8.2701 9.1150 9.1150 10.0461 10.0462 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2774 PWs) bands (ev): -42.0132 -42.0132 -41.9952 -41.9952 -21.0708 -21.0708 -21.0546 -21.0546 -20.6101 -20.6101 -20.5616 -20.5616 -20.4840 -20.4840 -20.4046 -20.4046 -1.7921 -1.7921 3.7572 3.7572 5.3567 5.3567 5.4180 5.4180 7.1079 7.1079 7.6568 7.6568 8.0197 8.0197 9.9570 9.9570 10.1865 10.1865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1263 ( 2757 PWs) bands (ev): -42.0131 -42.0131 -41.9952 -41.9952 -21.0708 -21.0708 -21.0548 -21.0548 -20.6101 -20.6101 -20.5616 -20.5616 -20.4836 -20.4836 -20.4045 -20.4045 -1.7923 -1.7923 3.7631 3.7631 5.3352 5.3352 5.4144 5.4144 7.1278 7.1278 7.7742 7.7742 8.0515 8.0515 9.7688 9.7688 9.9088 9.9088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.2526 ( 2762 PWs) bands (ev): -42.0131 -42.0131 -41.9952 -41.9952 -21.0708 -21.0708 -21.0550 -21.0550 -20.6103 -20.6103 -20.5616 -20.5616 -20.4832 -20.4832 -20.4045 -20.4045 -1.7927 -1.7927 3.7689 3.7689 5.3148 5.3148 5.4103 5.4103 7.1447 7.1447 7.9118 7.9118 8.0906 8.0906 9.5551 9.5551 9.7136 9.7136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2769 PWs) bands (ev): -42.0216 -42.0216 -41.9938 -41.9938 -21.0775 -21.0775 -21.0141 -21.0141 -20.6129 -20.6129 -20.5405 -20.5405 -20.4675 -20.4675 -20.4069 -20.4069 -1.9183 -1.9183 4.0887 4.0887 5.0190 5.0190 5.2732 5.2732 7.0886 7.0886 7.4554 7.4554 8.2897 8.2897 9.3838 9.3838 9.5936 9.5936 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 0.1580 0.1580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1263 ( 2754 PWs) bands (ev): -42.0216 -42.0216 -41.9938 -41.9938 -21.0772 -21.0772 -21.0144 -21.0144 -20.6128 -20.6128 -20.5405 -20.5405 -20.4674 -20.4674 -20.4069 -20.4069 -1.9174 -1.9174 4.1180 4.1180 4.9384 4.9384 5.2688 5.2688 7.1953 7.1953 7.5721 7.5721 8.3579 8.3579 8.8389 8.8389 9.9023 9.9023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2526 ( 2760 PWs) bands (ev): -42.0216 -42.0216 -41.9939 -41.9939 -21.0771 -21.0771 -21.0148 -21.0148 -20.6128 -20.6128 -20.5406 -20.5406 -20.4672 -20.4672 -20.4069 -20.4069 -1.9167 -1.9167 4.1514 4.1514 4.8583 4.8583 5.2647 5.2647 7.2476 7.2476 7.9433 7.9433 8.1955 8.1955 8.5355 8.5355 9.9785 9.9785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 2762 PWs) bands (ev): -42.0102 -42.0102 -41.9961 -41.9961 -21.0709 -21.0709 -21.0465 -21.0465 -20.6280 -20.6280 -20.5467 -20.5467 -20.4930 -20.4930 -20.4217 -20.4217 -1.7612 -1.7612 4.0912 4.0912 4.9848 4.9848 5.3663 5.3663 7.4892 7.4892 7.5875 7.5875 8.0059 8.0059 9.6953 9.6954 9.9966 9.9966 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 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1263 ( 2762 PWs) bands (ev): -42.0101 -42.0101 -41.9961 -41.9961 -21.0710 -21.0710 -21.0467 -21.0467 -20.6282 -20.6282 -20.5466 -20.5466 -20.4928 -20.4928 -20.4215 -20.4215 -1.7612 -1.7612 4.1051 4.1051 4.9649 4.9649 5.3390 5.3390 7.4611 7.4611 7.8002 7.8002 8.1075 8.1075 9.2945 9.2945 9.8129 9.8131 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 0.1096 0.1096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.2526 ( 2770 PWs) bands (ev): -42.0101 -42.0101 -41.9961 -41.9961 -21.0709 -21.0709 -21.0470 -21.0470 -20.6285 -20.6285 -20.5466 -20.5466 -20.4927 -20.4927 -20.4212 -20.4212 -1.7611 -1.7611 4.1053 4.1053 4.9524 4.9524 5.3145 5.3145 7.4899 7.4899 8.0785 8.0785 8.2450 8.2450 8.8537 8.8537 9.6373 9.6373 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 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2757 PWs) bands (ev): -42.0015 -42.0015 -42.0015 -42.0015 -21.0635 -21.0635 -21.0567 -21.0567 -20.6407 -20.6407 -20.5325 -20.5325 -20.5119 -20.5119 -20.4324 -20.4324 -1.7095 -1.7095 4.4989 4.4989 4.5113 4.5113 5.4212 5.4212 7.7586 7.7586 7.7959 7.7959 7.7998 7.7998 9.6919 9.6920 10.2442 10.2457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1263 ( 2766 PWs) bands (ev): -42.0015 -42.0015 -42.0015 -42.0015 -21.0635 -21.0635 -21.0569 -21.0569 -20.6410 -20.6410 -20.5326 -20.5326 -20.5116 -20.5116 -20.4320 -20.4320 -1.7096 -1.7096 4.4959 4.4959 4.5079 4.5079 5.3906 5.3906 7.8541 7.8541 7.8584 7.8584 7.9712 7.9712 9.3650 9.3651 9.8958 9.8959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.2526 ( 2778 PWs) bands (ev): -42.0015 -42.0015 -42.0015 -42.0015 -21.0636 -21.0636 -21.0572 -21.0572 -20.6414 -20.6414 -20.5327 -20.5327 -20.5114 -20.5114 -20.4315 -20.4315 -1.7095 -1.7095 4.4928 4.4928 4.5045 4.5045 5.3615 5.3615 7.9190 7.9190 7.9239 7.9239 8.3199 8.3199 8.9231 8.9231 9.6821 9.6825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1263 ( 2768 PWs) bands (ev): -42.0582 -42.0582 -41.9996 -41.9996 -21.0779 -21.0779 -20.8939 -20.8939 -20.5781 -20.5781 -20.4238 -20.4238 -20.3832 -20.3832 -20.3530 -20.3530 -2.6655 -2.6655 3.3809 3.3809 5.1199 5.1199 5.6261 5.6261 6.0970 6.0970 8.5058 8.5058 8.5856 8.5856 8.9724 8.9725 9.3979 9.3979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1263 ( 2759 PWs) bands (ev): -42.0455 -42.0455 -41.9963 -41.9963 -21.0772 -21.0772 -20.9374 -20.9374 -20.5923 -20.5923 -20.4742 -20.4742 -20.4140 -20.4140 -20.3710 -20.3710 -2.3801 -2.3801 3.8890 3.8890 4.5894 4.5894 5.6682 5.6682 6.5532 6.5532 7.8638 7.8638 8.4395 8.4395 9.1187 9.1187 9.3152 9.3152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1263 ( 2764 PWs) bands (ev): -42.0296 -42.0296 -41.9939 -41.9939 -21.0792 -21.0792 -20.9961 -20.9961 -20.6021 -20.6021 -20.5258 -20.5258 -20.4544 -20.4544 -20.3840 -20.3840 -2.0550 -2.0550 3.8577 3.8577 4.8590 4.8590 5.6706 5.6706 7.0290 7.0290 7.3003 7.3003 8.3467 8.3467 9.2731 9.2731 9.7891 9.7891 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1263 ( 2769 PWs) bands (ev): -42.0172 -42.0172 -41.9944 -41.9944 -21.0760 -21.0760 -21.0458 -21.0458 -20.6007 -20.6007 -20.5622 -20.5622 -20.4767 -20.4767 -20.3933 -20.3933 -1.8447 -1.8447 3.6496 3.6496 5.2718 5.2718 5.6496 5.6496 6.9565 6.9565 7.5949 7.5949 8.2011 8.2011 9.7101 9.7102 10.3022 10.3036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.1263 ( 2755 PWs) bands (ev): -42.0350 -42.0350 -41.9944 -41.9944 -21.0779 -21.0779 -20.9731 -20.9731 -20.6006 -20.6006 -20.5097 -20.5097 -20.4380 -20.4380 -20.3855 -20.3855 -2.1619 -2.1619 4.1028 4.1028 4.5912 4.5912 5.5221 5.5221 6.8706 6.8706 7.5589 7.5589 8.5328 8.5328 8.7905 8.7905 9.7009 9.7009 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.1263 ( 2767 PWs) bands (ev): -42.0204 -42.0204 -41.9940 -41.9940 -21.0778 -21.0778 -21.0254 -21.0254 -20.6080 -20.6080 -20.5477 -20.5477 -20.4714 -20.4714 -20.3988 -20.3988 -1.8957 -1.8957 3.8468 3.8468 5.1315 5.1315 5.4477 5.4477 7.2236 7.2236 7.4003 7.4003 8.3233 8.3233 9.1974 9.1974 10.0760 10.0761 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 0.9145 0.9145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.1263 ( 2762 PWs) bands (ev): -42.0101 -42.0101 -41.9961 -41.9961 -21.0709 -21.0709 -21.0467 -21.0467 -20.6282 -20.6282 -20.5466 -20.5466 -20.4929 -20.4929 -20.4214 -20.4214 -1.7610 -1.7610 4.0913 4.0913 4.9730 4.9730 5.3394 5.3394 7.5094 7.5094 7.7909 7.7909 8.1014 8.1014 9.2658 9.2658 9.8857 9.8857 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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4326 ev ! total energy = -208.26599805 Ry Harris-Foulkes estimate = -208.26599806 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -136.48353137 Ry hartree contribution = 73.19441372 Ry xc contribution = -39.51355030 Ry ewald contribution = -105.46319705 Ry smearing contrib. (-TS) = -0.00013306 Ry convergence has been achieved in 22 iterations Writing output data file Sc2C.save init_run : 0.86s CPU 0.94s WALL ( 1 calls) electrons : 48.94s CPU 52.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.68s CPU 0.72s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 40.70s CPU 43.83s WALL ( 22 calls) sum_band : 7.14s CPU 7.26s WALL ( 22 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 23 calls) v_h : 0.01s CPU 0.01s WALL ( 23 calls) v_xc : 0.08s CPU 0.08s WALL ( 23 calls) newd : 0.91s CPU 0.94s WALL ( 23 calls) mix_rho : 0.06s CPU 0.06s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 1935 calls) cegterg : 39.06s CPU 39.78s WALL ( 946 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.97s WALL ( 946 calls) addusdens : 0.58s CPU 0.59s WALL ( 22 calls) Called by *egterg: h_psi : 21.56s CPU 21.97s WALL ( 4483 calls) s_psi : 0.92s CPU 0.97s WALL ( 4483 calls) g_psi : 0.07s CPU 0.05s WALL ( 3494 calls) cdiaghg : 14.15s CPU 14.38s WALL ( 4440 calls) cegterg:over : 1.00s CPU 0.98s WALL ( 3494 calls) cegterg:upda : 0.65s CPU 0.78s WALL ( 3494 calls) cegterg:last : 0.35s CPU 0.31s WALL ( 959 calls) cdiaghg:chol : 0.74s CPU 0.75s WALL ( 4440 calls) cdiaghg:inve : 0.26s CPU 0.29s WALL ( 4440 calls) cdiaghg:para : 0.99s CPU 0.92s WALL ( 8880 calls) Called by h_psi: h_psi:vloc : 19.21s CPU 19.56s WALL ( 4483 calls) h_psi:vnl : 2.32s CPU 2.38s WALL ( 4483 calls) add_vuspsi : 1.22s CPU 1.24s WALL ( 4483 calls) General routines calbec : 1.46s CPU 1.51s WALL ( 5429 calls) fft : 0.17s CPU 0.19s WALL ( 697 calls) ffts : 0.02s CPU 0.02s WALL ( 180 calls) fftw : 20.99s CPU 21.51s WALL ( 401984 calls) interpolate : 0.07s CPU 0.07s WALL ( 180 calls) Parallel routines fft_scatter : 8.84s CPU 9.24s WALL ( 402861 calls) PWSCF : 52.03s CPU 59.79s WALL This run was terminated on: 17:32:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=