Program PWSCF v.5.1.1 starts on 9Nov2015 at 16:40:58 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 32 9 1311 967 149 Max 41 33 10 1318 987 154 Sum 1917 1581 457 63077 46897 7249 bravais-lattice index = 14 lattice parameter (alat) = 8.5857 a.u. unit-cell volume = 632.8938 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.585724 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: /home/autes/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 Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 C read from file: /home/autes/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) Na 9.00 22.98980 Na( 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 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 63077 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 46897 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 256, 76) NL pseudopotentials 0.25 Mb ( 128, 126) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1312) G-vector shells 0.00 Mb ( 345) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 256, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.29 Mb ( 126, 2, 76) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 63.97479, renormalised to 64.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 59.7 secs per-process dynamical memory: 29.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 74.5 secs total energy = -531.37577151 Ry Harris-Foulkes estimate = -532.02669388 Ry estimated scf accuracy < 1.55914194 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-03, avg # of iterations = 3.5 total cpu time spent up to now is 84.2 secs total energy = -531.53898095 Ry Harris-Foulkes estimate = -531.59011826 Ry estimated scf accuracy < 0.14134784 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 5.3 total cpu time spent up to now is 96.4 secs total energy = -531.58060459 Ry Harris-Foulkes estimate = -531.59303888 Ry estimated scf accuracy < 0.03759888 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.87E-05, avg # of iterations = 3.1 total cpu time spent up to now is 106.0 secs total energy = -531.58370124 Ry Harris-Foulkes estimate = -531.59250778 Ry estimated scf accuracy < 0.02103503 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-05, avg # of iterations = 3.9 total cpu time spent up to now is 114.0 secs total energy = -531.58513917 Ry Harris-Foulkes estimate = -531.58609433 Ry estimated scf accuracy < 0.00165076 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 4.5 total cpu time spent up to now is 127.3 secs total energy = -531.58686823 Ry Harris-Foulkes estimate = -531.59071819 Ry estimated scf accuracy < 0.01129718 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 3.0 total cpu time spent up to now is 137.0 secs total energy = -531.58749720 Ry Harris-Foulkes estimate = -531.58786794 Ry estimated scf accuracy < 0.00111706 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 1.0 total cpu time spent up to now is 142.7 secs total energy = -531.58742066 Ry Harris-Foulkes estimate = -531.58755018 Ry estimated scf accuracy < 0.00031566 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-07, avg # of iterations = 3.1 total cpu time spent up to now is 152.2 secs total energy = -531.58758657 Ry Harris-Foulkes estimate = -531.58759898 Ry estimated scf accuracy < 0.00004340 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 2.1 total cpu time spent up to now is 158.8 secs total energy = -531.58758431 Ry Harris-Foulkes estimate = -531.58758831 Ry estimated scf accuracy < 0.00001680 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 3.8 total cpu time spent up to now is 168.1 secs total energy = -531.58758783 Ry Harris-Foulkes estimate = -531.58758757 Ry estimated scf accuracy < 0.00000132 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 2.3 total cpu time spent up to now is 174.8 secs total energy = -531.58758736 Ry Harris-Foulkes estimate = -531.58758787 Ry estimated scf accuracy < 0.00000152 Ry iteration # 13 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 2.7 total cpu time spent up to now is 182.0 secs total energy = -531.58758747 Ry Harris-Foulkes estimate = -531.58758747 Ry estimated scf accuracy < 0.00000030 Ry iteration # 14 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 3.2 total cpu time spent up to now is 189.7 secs total energy = -531.58758744 Ry Harris-Foulkes estimate = -531.58758749 Ry estimated scf accuracy < 0.00000025 Ry iteration # 15 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.91E-10, avg # of iterations = 3.0 total cpu time spent up to now is 197.0 secs total energy = -531.58758746 Ry Harris-Foulkes estimate = -531.58758745 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 2.4 total cpu time spent up to now is 203.9 secs total energy = -531.58758745 Ry Harris-Foulkes estimate = -531.58758746 Ry estimated scf accuracy < 0.00000011 Ry iteration # 17 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 1.0 total cpu time spent up to now is 209.7 secs total energy = -531.58758744 Ry Harris-Foulkes estimate = -531.58758745 Ry estimated scf accuracy < 0.00000008 Ry iteration # 18 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 2.5 total cpu time spent up to now is 216.7 secs total energy = -531.58758744 Ry Harris-Foulkes estimate = -531.58758745 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-11, avg # of iterations = 1.9 total cpu time spent up to now is 223.1 secs total energy = -531.58758743 Ry Harris-Foulkes estimate = -531.58758744 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-11, avg # of iterations = 3.2 total cpu time spent up to now is 232.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5887 PWs) bands (ev): -45.1655 -45.1655 -45.1148 -45.1148 -45.1148 -45.1148 -45.1148 -45.1148 -17.6695 -17.6695 -17.2704 -17.2704 -17.2704 -17.2704 -17.1608 -17.1608 -17.0882 -17.0882 -17.0882 -17.0882 -17.0675 -17.0675 -17.0211 -17.0211 -16.9296 -16.9296 -16.9296 -16.9296 -16.9135 -16.9135 -16.9135 -16.9135 -15.0612 -15.0612 -11.6713 -11.6713 -11.6711 -11.6711 -11.6711 -11.6711 -2.9254 -2.9254 0.0247 0.0247 0.0247 0.0247 0.0320 0.0320 2.6006 2.6006 2.6006 2.6006 4.5371 4.5371 4.5715 4.5715 4.5715 4.5715 5.1325 5.1325 5.1507 5.1507 5.1507 5.1507 8.3116 8.3116 13.7384 13.7384 14.0731 14.0731 14.0731 14.0731 14.5412 14.5412 14.5450 14.5450 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 0.0000 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 0.1667 ( 5855 PWs) bands (ev): -45.1641 -45.1641 -45.1160 -45.1160 -45.1147 -45.1147 -45.1147 -45.1147 -17.6436 -17.6436 -17.2843 -17.2843 -17.2696 -17.2696 -17.1791 -17.1791 -17.0938 -17.0938 -17.0888 -17.0888 -17.0652 -17.0652 -17.0219 -17.0219 -16.9456 -16.9456 -16.9298 -16.9298 -16.9262 -16.9262 -16.9104 -16.9104 -15.0196 -15.0196 -11.6966 -11.6966 -11.6585 -11.6585 -11.6584 -11.6584 -2.8490 -2.8490 -0.0092 -0.0092 -0.0054 -0.0054 0.0056 0.0056 2.6464 2.6464 2.6793 2.6793 4.2538 4.2538 4.5256 4.5256 4.5477 4.5477 5.0455 5.0455 5.1965 5.1965 5.2085 5.2085 8.6701 8.6701 13.0177 13.0177 14.0484 14.0484 14.1728 14.1728 14.6883 14.6883 14.6907 14.6907 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 0.0000 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 0.3333 ( 5830 PWs) bands (ev): -45.1613 -45.1613 -45.1188 -45.1188 -45.1147 -45.1147 -45.1147 -45.1147 -17.5698 -17.5698 -17.3454 -17.3454 -17.2674 -17.2674 -17.2164 -17.2164 -17.1036 -17.1036 -17.0864 -17.0864 -17.0591 -17.0591 -17.0219 -17.0219 -16.9795 -16.9795 -16.9348 -16.9348 -16.9333 -16.9333 -16.9111 -16.9111 -14.9385 -14.9385 -11.7481 -11.7481 -11.6329 -11.6329 -11.6328 -11.6328 -2.6860 -2.6860 -0.0761 -0.0761 -0.0716 -0.0716 -0.0454 -0.0454 2.7486 2.7486 2.8822 2.8822 3.6819 3.6819 4.4993 4.4993 4.5217 4.5217 4.8415 4.8415 5.2869 5.2869 5.2985 5.2985 9.3509 9.3509 12.1857 12.1857 14.3073 14.3073 14.3694 14.3694 15.0836 15.0836 15.0860 15.0860 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 0.0000 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 0.0000-0.5000 ( 5846 PWs) bands (ev): -45.1597 -45.1597 -45.1204 -45.1204 -45.1147 -45.1147 -45.1147 -45.1147 -17.4771 -17.4771 -17.4404 -17.4404 -17.2658 -17.2658 -17.2310 -17.2310 -17.1081 -17.1081 -17.0841 -17.0841 -17.0554 -17.0554 -17.0164 -17.0164 -17.0007 -17.0007 -16.9376 -16.9376 -16.9338 -16.9338 -16.9132 -16.9132 -14.8987 -14.8987 -11.7743 -11.7743 -11.6201 -11.6201 -11.6200 -11.6200 -2.5986 -2.5986 -0.1093 -0.1093 -0.1047 -0.1047 -0.0741 -0.0741 2.8066 2.8066 3.1213 3.1213 3.2843 3.2843 4.4938 4.4938 4.5160 4.5160 4.7341 4.7341 5.3233 5.3233 5.3343 5.3343 9.7099 9.7099 11.8340 11.8340 14.4665 14.4665 14.4720 14.4720 15.3887 15.3887 15.3916 15.3916 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 0.0000 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 0.1667 0.1667 ( 5858 PWs) bands (ev): -45.1629 -45.1629 -45.1161 -45.1161 -45.1158 -45.1158 -45.1148 -45.1148 -17.6237 -17.6223 -17.3079 -17.2990 -17.2714 -17.2707 -17.2016 -17.1764 -17.1121 -17.1071 -17.0802 -17.0778 -17.0646 -17.0628 -17.0267 -17.0160 -16.9584 -16.9520 -16.9447 -16.9420 -16.9239 -16.9206 -16.9141 -16.9050 -14.9845 -14.9842 -11.6881 -11.6880 -11.6757 -11.6756 -11.6471 -11.6470 -2.7805 -2.7805 -0.0871 -0.0830 -0.0251 -0.0209 0.0050 0.0056 2.7101 2.7106 2.7400 2.7408 4.1199 4.1213 4.4094 4.4096 4.5073 4.5081 5.0987 5.1000 5.1314 5.1321 5.2549 5.2561 8.9292 8.9297 12.9671 12.9671 13.5131 13.5150 14.0885 14.0922 14.8653 14.8665 15.2679 15.2722 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 0.0000 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 0.1667 0.3333 ( 5842 PWs) bands (ev): -45.1602 -45.1602 -45.1186 -45.1186 -45.1158 -45.1158 -45.1148 -45.1148 -17.5667 -17.5617 -17.3743 -17.3656 -17.2708 -17.2665 -17.2334 -17.1864 -17.1265 -17.1199 -17.0799 -17.0712 -17.0581 -17.0552 -17.0294 -17.0092 -16.9885 -16.9771 -16.9511 -16.9479 -16.9251 -16.9231 -16.9122 -16.9048 -14.9151 -14.9144 -11.7301 -11.7300 -11.6516 -11.6516 -11.6244 -11.6243 -2.6349 -2.6349 -0.2053 -0.2022 -0.0711 -0.0685 -0.0186 -0.0159 2.8188 2.8193 2.9347 2.9355 3.6711 3.6718 4.3506 4.3523 4.4720 4.4741 4.9371 4.9384 5.2260 5.2261 5.3458 5.3466 9.4210 9.4223 12.3867 12.3870 13.6769 13.6791 14.1857 14.1890 15.1213 15.1228 15.4848 15.4890 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 0.0000 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 0.1667-0.5000 ( 5868 PWs) bands (ev): -45.1587 -45.1587 -45.1201 -45.1201 -45.1157 -45.1157 -45.1149 -45.1149 -17.5050 -17.4857 -17.4498 -17.4425 -17.2698 -17.2578 -17.2527 -17.1934 -17.1307 -17.1252 -17.0815 -17.0689 -17.0526 -17.0516 -17.0198 -17.0129 -17.0058 -16.9893 -16.9535 -16.9483 -16.9279 -16.9240 -16.9119 -16.9061 -14.8808 -14.8800 -11.7538 -11.7538 -11.6371 -11.6370 -11.6133 -11.6132 -2.5571 -2.5570 -0.2621 -0.2596 -0.0974 -0.0973 -0.0292 -0.0263 2.8759 2.8764 3.1778 3.1778 3.3007 3.3015 4.3452 4.3465 4.4607 4.4611 4.8476 4.8491 5.2708 5.2710 5.3842 5.3849 9.6679 9.6699 12.1046 12.1052 13.8136 13.8174 14.3886 14.3890 15.2267 15.2278 15.5479 15.5526 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 0.0000 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 0.3333 0.3333 ( 5888 PWs) bands (ev): -45.1578 -45.1578 -45.1184 -45.1184 -45.1179 -45.1179 -45.1153 -45.1153 -17.5516 -17.5421 -17.4241 -17.4224 -17.2720 -17.2604 -17.2335 -17.1803 -17.1463 -17.1425 -17.0746 -17.0659 -17.0530 -17.0497 -17.0292 -16.9998 -16.9915 -16.9826 -16.9685 -16.9625 -16.9210 -16.9207 -16.9054 -16.8994 -14.8676 -14.8667 -11.6983 -11.6981 -11.6848 -11.6847 -11.6083 -11.6082 -2.5272 -2.5271 -0.3730 -0.3713 -0.0668 -0.0648 -0.0419 -0.0415 2.9667 2.9674 3.0704 3.0718 3.5563 3.5577 4.1044 4.1057 4.4470 4.4493 5.0646 5.0654 5.1064 5.1067 5.4497 5.4503 9.5257 9.5279 12.7445 12.7463 13.1667 13.1672 14.0950 14.0984 14.9899 14.9906 15.4741 15.4774 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 0.0000 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 0.3333-0.5000 ( 5886 PWs) bands (ev): -45.1565 -45.1565 -45.1194 -45.1194 -45.1178 -45.1178 -45.1155 -45.1155 -17.5369 -17.5223 -17.4601 -17.4538 -17.2703 -17.2578 -17.2327 -17.1847 -17.1534 -17.1515 -17.0726 -17.0675 -17.0472 -17.0464 -17.0272 -17.0062 -16.9891 -16.9817 -16.9735 -16.9688 -16.9224 -16.9191 -16.9012 -16.8976 -14.8437 -14.8429 -11.7115 -11.7115 -11.6718 -11.6717 -11.6008 -11.6007 -2.4702 -2.4701 -0.4474 -0.4463 -0.0773 -0.0772 -0.0480 -0.0465 3.0340 3.0345 3.2736 3.2743 3.3253 3.3263 4.0342 4.0358 4.4443 4.4460 5.0124 5.0125 5.1536 5.1539 5.4983 5.4987 9.5622 9.5644 12.7061 12.7068 13.2372 13.2398 14.2399 14.2408 14.8726 14.8735 15.3253 15.3297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 5856 PWs) bands (ev): -45.1553 -45.1553 -45.1190 -45.1190 -45.1190 -45.1190 -45.1159 -45.1159 -17.5454 -17.5454 -17.4619 -17.4619 -17.2644 -17.2644 -17.2026 -17.2026 -17.1633 -17.1633 -17.0663 -17.0663 -17.0501 -17.0501 -17.0094 -17.0094 -16.9841 -16.9841 -16.9786 -16.9786 -16.9185 -16.9185 -16.8951 -16.8951 -14.8244 -14.8244 -11.6903 -11.6903 -11.6886 -11.6886 -11.5954 -11.5954 -2.4246 -2.4246 -0.5263 -0.5263 -0.0684 -0.0684 -0.0649 -0.0649 3.1406 3.1406 3.3092 3.3092 3.3246 3.3246 3.8795 3.8795 4.4465 4.4465 5.0884 5.0884 5.0980 5.0980 5.5539 5.5539 9.4967 9.4967 13.0651 13.0651 13.0689 13.0689 14.1755 14.1755 14.6898 14.6898 15.3679 15.3689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 5845 PWs) bands (ev): -45.1617 -45.1617 -45.1162 -45.1162 -45.1158 -45.1158 -45.1158 -45.1158 -17.6108 -17.6108 -17.3180 -17.3180 -17.2778 -17.2769 -17.1930 -17.1930 -17.1271 -17.1271 -17.0704 -17.0659 -17.0631 -17.0631 -17.0190 -17.0190 -16.9613 -16.9613 -16.9559 -16.9500 -16.9196 -16.9196 -16.9123 -16.9027 -14.9543 -14.9543 -11.6800 -11.6800 -11.6631 -11.6630 -11.6629 -11.6629 -2.7205 -2.7205 -0.1220 -0.1220 -0.0410 -0.0406 -0.0362 -0.0362 2.7870 2.7870 2.7884 2.7899 4.0222 4.0222 4.3833 4.3833 4.4007 4.4017 5.1516 5.1516 5.1640 5.1676 5.2151 5.2151 9.1084 9.1084 13.0461 13.0461 13.4602 13.4602 13.4611 13.4663 15.4907 15.4962 15.4962 15.5004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 5846 PWs) bands (ev): -45.1592 -45.1592 -45.1185 -45.1185 -45.1160 -45.1160 -45.1157 -45.1157 -17.5803 -17.5760 -17.3703 -17.3631 -17.2799 -17.2791 -17.2261 -17.1829 -17.1501 -17.1419 -17.0687 -17.0580 -17.0530 -17.0517 -17.0245 -17.0074 -16.9886 -16.9793 -16.9586 -16.9557 -16.9202 -16.9167 -16.9105 -16.9019 -14.8951 -14.8945 -11.7137 -11.7137 -11.6458 -11.6457 -11.6376 -11.6375 -2.5937 -2.5936 -0.2250 -0.2227 -0.1239 -0.1237 -0.0431 -0.0407 2.8903 2.8910 2.9874 2.9883 3.6682 3.6683 4.3091 4.3100 4.3689 4.3703 5.0143 5.0161 5.2609 5.2626 5.3107 5.3115 9.4538 9.4550 12.5409 12.5420 13.3949 13.3985 13.6907 13.6907 15.3277 15.3321 15.7063 15.7075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 5888 PWs) bands (ev): -45.1578 -45.1578 -45.1199 -45.1199 -45.1160 -45.1160 -45.1158 -45.1158 -17.5573 -17.5485 -17.4050 -17.4006 -17.2810 -17.2770 -17.2408 -17.1817 -17.1556 -17.1480 -17.0705 -17.0497 -17.0484 -17.0472 -17.0227 -17.0067 -17.0034 -16.9891 -16.9609 -16.9545 -16.9234 -16.9160 -16.9101 -16.9024 -14.8656 -14.8647 -11.7351 -11.7351 -11.6330 -11.6329 -11.6249 -11.6248 -2.5261 -2.5260 -0.2796 -0.2772 -0.1655 -0.1654 -0.0419 -0.0393 2.9462 2.9470 3.2278 3.2304 3.3291 3.3333 4.3002 4.3006 4.3599 4.3618 4.9344 4.9365 5.3061 5.3078 5.3574 5.3583 9.6293 9.6312 12.2677 12.2683 13.3765 13.3807 14.0124 14.0128 15.1818 15.1861 15.5454 15.5471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 5861 PWs) bands (ev): -45.1569 -45.1569 -45.1183 -45.1183 -45.1179 -45.1179 -45.1161 -45.1161 -17.6033 -17.5993 -17.3784 -17.3735 -17.2890 -17.2838 -17.2187 -17.1821 -17.1761 -17.1690 -17.0581 -17.0482 -17.0443 -17.0398 -17.0213 -16.9982 -16.9912 -16.9843 -16.9718 -16.9652 -16.9143 -16.9133 -16.9038 -16.8972 -14.8548 -14.8542 -11.6853 -11.6852 -11.6723 -11.6722 -11.6220 -11.6219 -2.5066 -2.5065 -0.3431 -0.3416 -0.1320 -0.1304 -0.1059 -0.1055 3.0409 3.0421 3.1238 3.1252 3.5801 3.5805 4.1134 4.1142 4.3409 4.3420 5.1350 5.1361 5.1763 5.1773 5.4087 5.4091 9.5155 9.5169 12.7086 12.7102 12.9040 12.9051 13.4269 13.4287 15.1787 15.1809 15.7182 15.7220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 5864 PWs) bands (ev): -45.1557 -45.1557 -45.1193 -45.1193 -45.1179 -45.1179 -45.1163 -45.1163 -17.6135 -17.6090 -17.3871 -17.3838 -17.2899 -17.2843 -17.2181 -17.1864 -17.1791 -17.1774 -17.0547 -17.0415 -17.0392 -17.0354 -17.0203 -17.0029 -16.9908 -16.9836 -16.9763 -16.9685 -16.9155 -16.9112 -16.8996 -16.8953 -14.8345 -14.8339 -11.6969 -11.6969 -11.6612 -11.6611 -11.6130 -11.6129 -2.4605 -2.4604 -0.4081 -0.4071 -0.1595 -0.1584 -0.1051 -0.1035 3.1064 3.1074 3.3206 3.3289 3.3731 3.3827 4.0453 4.0466 4.3420 4.3429 5.0912 5.0928 5.2230 5.2244 5.4635 5.4638 9.5462 9.5478 12.5558 12.5576 12.8571 12.8599 13.4322 13.4332 15.2291 15.2343 15.5067 15.5098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 5848 PWs) bands (ev): -45.1546 -45.1546 -45.1190 -45.1190 -45.1190 -45.1190 -45.1166 -45.1166 -17.6333 -17.6333 -17.3878 -17.3878 -17.2881 -17.2881 -17.1963 -17.1963 -17.1887 -17.1887 -17.0429 -17.0429 -17.0367 -17.0367 -17.0044 -17.0044 -16.9858 -16.9858 -16.9791 -16.9791 -16.9110 -16.9110 -16.8931 -16.8931 -14.8184 -14.8184 -11.6778 -11.6778 -11.6763 -11.6763 -11.6062 -11.6062 -2.4258 -2.4258 -0.4773 -0.4773 -0.1428 -0.1428 -0.1394 -0.1394 3.2126 3.2126 3.3703 3.3703 3.3867 3.3867 3.8978 3.8978 4.3479 4.3479 5.1664 5.1664 5.1771 5.1771 5.5248 5.5248 9.4993 9.4993 12.7068 12.7068 12.7095 12.7095 13.1056 13.1056 15.5667 15.5667 15.5726 15.5726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 5854 PWs) bands (ev): -45.1550 -45.1550 -45.1184 -45.1184 -45.1179 -45.1179 -45.1179 -45.1179 -17.6664 -17.6664 -17.3402 -17.3402 -17.3145 -17.3107 -17.2122 -17.2122 -17.1825 -17.1825 -17.0398 -17.0330 -17.0330 -17.0157 -17.0034 -17.0034 -16.9867 -16.9867 -16.9790 -16.9695 -16.9042 -16.9012 -16.9012 -16.8932 -14.8287 -14.8287 -11.6620 -11.6620 -11.6477 -11.6475 -11.6469 -11.6469 -2.4609 -2.4609 -0.3137 -0.3137 -0.2294 -0.2293 -0.2258 -0.2258 3.2237 3.2237 3.2313 3.2339 3.5792 3.5792 4.1292 4.1292 4.1389 4.1391 5.2744 5.2744 5.2861 5.2893 5.3590 5.3590 9.5118 9.5118 12.4793 12.4793 12.4795 12.4835 12.7767 12.7767 15.2184 15.2184 16.0669 16.0699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 5852 PWs) bands (ev): -45.1539 -45.1539 -45.1191 -45.1191 -45.1182 -45.1182 -45.1178 -45.1178 -17.6918 -17.6905 -17.3430 -17.3419 -17.3186 -17.3160 -17.2229 -17.2219 -17.1819 -17.1680 -17.0343 -17.0225 -17.0202 -17.0118 -17.0065 -16.9968 -16.9893 -16.9848 -16.9830 -16.9710 -16.9034 -16.8975 -16.8966 -16.8907 -14.8156 -14.8154 -11.6674 -11.6673 -11.6434 -11.6432 -11.6348 -11.6347 -2.4358 -2.4358 -0.3515 -0.3507 -0.2858 -0.2857 -0.2232 -0.2223 3.2785 3.2795 3.4194 3.4317 3.4561 3.4708 4.0401 4.0406 4.1452 4.1457 5.2546 5.2555 5.3540 5.3557 5.4102 5.4111 9.5208 9.5215 12.2615 12.2632 12.2961 12.2985 12.6000 12.6005 15.4826 15.4882 15.7120 15.7148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 5868 PWs) bands (ev): -45.1530 -45.1530 -45.1190 -45.1190 -45.1189 -45.1189 -45.1181 -45.1181 -17.7207 -17.7207 -17.3439 -17.3439 -17.3240 -17.3240 -17.2351 -17.2351 -17.1631 -17.1631 -17.0218 -17.0218 -17.0049 -17.0049 -16.9990 -16.9990 -16.9827 -16.9827 -16.9819 -16.9819 -16.8971 -16.8971 -16.8894 -16.8894 -14.8059 -14.8059 -11.6528 -11.6528 -11.6517 -11.6517 -11.6284 -11.6284 -2.4209 -2.4209 -0.3879 -0.3879 -0.2826 -0.2826 -0.2795 -0.2795 3.3941 3.3941 3.4802 3.4802 3.4972 3.4972 3.9365 3.9365 4.1192 4.1192 5.3352 5.3352 5.3474 5.3474 5.4649 5.4649 9.5122 9.5122 12.1261 12.1261 12.1274 12.1274 12.2035 12.2035 15.7781 15.7781 15.7858 15.7858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 5904 PWs) bands (ev): -45.1522 -45.1522 -45.1190 -45.1190 -45.1190 -45.1190 -45.1190 -45.1190 -17.7530 -17.7530 -17.3394 -17.3394 -17.3394 -17.3394 -17.2494 -17.2494 -17.1488 -17.1488 -17.0061 -17.0061 -17.0061 -17.0061 -16.9889 -16.9889 -16.9817 -16.9817 -16.9817 -16.9817 -16.8891 -16.8891 -16.8891 -16.8891 -14.7994 -14.7994 -11.6403 -11.6403 -11.6403 -11.6403 -11.6389 -11.6389 -2.4150 -2.4150 -0.3487 -0.3487 -0.3487 -0.3487 -0.3443 -0.3443 3.5190 3.5190 3.5465 3.5465 3.5465 3.5465 3.9570 3.9570 3.9570 3.9570 5.4211 5.4211 5.4391 5.4391 5.4391 5.4391 9.5235 9.5235 11.8714 11.8714 11.8721 11.8721 11.8721 11.8721 15.8224 15.8320 15.8344 15.8344 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 0.0000 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 6.5206 ev ! total energy = -531.58758743 Ry Harris-Foulkes estimate = -531.58758744 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -308.34276752 Ry hartree contribution = 184.01849447 Ry xc contribution = -94.36400401 Ry ewald contribution = -312.89931037 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file Na4CO4.save init_run : 8.73s CPU 30.99s WALL ( 1 calls) electrons : 165.35s CPU 173.44s WALL ( 1 calls) Called by init_run: wfcinit : 2.69s CPU 6.71s WALL ( 1 calls) potinit : 0.43s CPU 3.06s WALL ( 1 calls) Called by electrons: c_bands : 145.94s CPU 150.42s WALL ( 20 calls) sum_band : 16.94s CPU 17.86s WALL ( 20 calls) v_of_rho : 0.38s CPU 1.43s WALL ( 21 calls) v_h : 0.05s CPU 0.07s WALL ( 21 calls) v_xc : 0.32s CPU 0.81s WALL ( 21 calls) newd : 1.24s CPU 2.67s WALL ( 21 calls) mix_rho : 0.38s CPU 2.10s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.31s WALL ( 820 calls) cegterg : 142.87s CPU 146.89s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.88s CPU 1.01s WALL ( 400 calls) addusdens : 0.52s CPU 0.62s WALL ( 20 calls) Called by *egterg: h_psi : 64.39s CPU 66.67s WALL ( 1633 calls) s_psi : 5.07s CPU 5.20s WALL ( 1633 calls) g_psi : 0.15s CPU 0.16s WALL ( 1213 calls) cdiaghg : 45.42s CPU 47.35s WALL ( 1613 calls) cegterg:over : 12.52s CPU 12.26s WALL ( 1213 calls) cegterg:upda : 3.00s CPU 3.42s WALL ( 1213 calls) cegterg:last : 1.65s CPU 1.76s WALL ( 400 calls) Called by h_psi: h_psi:vloc : 51.26s CPU 52.56s WALL ( 1633 calls) h_psi:vnl : 12.86s CPU 13.74s WALL ( 1633 calls) add_vuspsi : 3.85s CPU 4.37s WALL ( 1633 calls) General routines calbec : 12.52s CPU 12.75s WALL ( 2033 calls) fft : 0.99s CPU 2.76s WALL ( 635 calls) ffts : 0.04s CPU 0.23s WALL ( 164 calls) fftw : 59.11s CPU 60.20s WALL ( 354468 calls) interpolate : 0.16s CPU 0.48s WALL ( 164 calls) Parallel routines fft_scatter : 40.51s CPU 40.41s WALL ( 355267 calls) PWSCF : 3m 0.70s CPU 4m 5.90s WALL This run was terminated on: 16:45: 0 9Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=