Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:52:27 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 144 42 12 7847 1244 185 Max 146 43 14 7851 1259 190 Sum 5201 1533 437 282545 45025 6763 bravais-lattice index = 14 lattice parameter (alat) = 10.1195 a.u. unit-cell volume = 1036.2748 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.119483 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Cd 12.00 112.41100 Cd( 1.00) O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) 24 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 [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 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 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_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 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_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 282545 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 45025 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 314, 82) NL pseudopotentials 0.42 Mb ( 157, 174) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.06 Mb ( 7851) G-vector shells 0.01 Mb ( 1216) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 314, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.44 Mb ( 174, 2, 82) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 67.99610, renormalised to 68.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 58.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 6.1 secs total energy = -370.80399904 Ry Harris-Foulkes estimate = -374.64296746 Ry estimated scf accuracy < 4.64823308 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-03, avg # of iterations = 4.9 total cpu time spent up to now is 10.1 secs total energy = -373.67398533 Ry Harris-Foulkes estimate = -384.43109273 Ry estimated scf accuracy < 34.69591076 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-03, avg # of iterations = 6.2 total cpu time spent up to now is 13.5 secs total energy = -375.11333970 Ry Harris-Foulkes estimate = -375.63937848 Ry estimated scf accuracy < 6.74564857 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-03, avg # of iterations = 1.0 total cpu time spent up to now is 15.6 secs total energy = -372.64706435 Ry Harris-Foulkes estimate = -375.14270230 Ry estimated scf accuracy < 6.15445071 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-03, avg # of iterations = 7.0 total cpu time spent up to now is 19.5 secs total energy = -375.45079923 Ry Harris-Foulkes estimate = -376.42251008 Ry estimated scf accuracy < 8.60122999 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-03, avg # of iterations = 1.0 total cpu time spent up to now is 21.6 secs total energy = -374.23876354 Ry Harris-Foulkes estimate = -375.49422340 Ry estimated scf accuracy < 6.47990454 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-03, avg # of iterations = 1.0 total cpu time spent up to now is 23.7 secs total energy = -374.53191689 Ry Harris-Foulkes estimate = -374.49647642 Ry estimated scf accuracy < 0.24189857 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 2.9 total cpu time spent up to now is 26.1 secs total energy = -374.41485910 Ry Harris-Foulkes estimate = -374.59313362 Ry estimated scf accuracy < 2.87307460 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 1.5 total cpu time spent up to now is 28.2 secs total energy = -374.58456416 Ry Harris-Foulkes estimate = -374.49865980 Ry estimated scf accuracy < 0.20860657 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 2.5 total cpu time spent up to now is 30.6 secs total energy = -374.59503755 Ry Harris-Foulkes estimate = -374.79209443 Ry estimated scf accuracy < 4.07356761 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.7 total cpu time spent up to now is 32.8 secs total energy = -374.48459841 Ry Harris-Foulkes estimate = -374.60721399 Ry estimated scf accuracy < 2.82448634 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 34.9 secs total energy = -374.46039238 Ry Harris-Foulkes estimate = -374.50361066 Ry estimated scf accuracy < 0.80131002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 37.0 secs total energy = -374.49812959 Ry Harris-Foulkes estimate = -374.49874556 Ry estimated scf accuracy < 0.40815278 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 39.2 secs total energy = -374.48973041 Ry Harris-Foulkes estimate = -374.49848912 Ry estimated scf accuracy < 0.37696882 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 41.3 secs total energy = -374.48696264 Ry Harris-Foulkes estimate = -374.49264411 Ry estimated scf accuracy < 0.04705499 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 43.4 secs total energy = -374.48501339 Ry Harris-Foulkes estimate = -374.49810560 Ry estimated scf accuracy < 0.48932597 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 45.6 secs total energy = -374.49149393 Ry Harris-Foulkes estimate = -374.49145034 Ry estimated scf accuracy < 0.00006028 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-08, avg # of iterations = 6.5 total cpu time spent up to now is 50.4 secs total energy = -374.49262699 Ry Harris-Foulkes estimate = -374.49256992 Ry estimated scf accuracy < 0.05618289 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-08, avg # of iterations = 1.0 total cpu time spent up to now is 52.5 secs total energy = -374.49015043 Ry Harris-Foulkes estimate = -374.49262845 Ry estimated scf accuracy < 0.06076547 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-08, avg # of iterations = 7.1 total cpu time spent up to now is 56.3 secs total energy = -374.49190255 Ry Harris-Foulkes estimate = -374.49199514 Ry estimated scf accuracy < 0.00884223 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-08, avg # of iterations = 1.0 total cpu time spent up to now is 58.5 secs total energy = -374.49174269 Ry Harris-Foulkes estimate = -374.49191447 Ry estimated scf accuracy < 0.00489636 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-08, avg # of iterations = 4.2 total cpu time spent up to now is 61.2 secs total energy = -374.49182528 Ry Harris-Foulkes estimate = -374.49182860 Ry estimated scf accuracy < 0.00001456 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 3.1 total cpu time spent up to now is 63.6 secs total energy = -374.49182734 Ry Harris-Foulkes estimate = -374.49182762 Ry estimated scf accuracy < 0.00008155 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 1.0 total cpu time spent up to now is 65.7 secs total energy = -374.49182438 Ry Harris-Foulkes estimate = -374.49182780 Ry estimated scf accuracy < 0.00012403 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 1.1 total cpu time spent up to now is 67.9 secs total energy = -374.49182571 Ry Harris-Foulkes estimate = -374.49182585 Ry estimated scf accuracy < 0.00000438 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 3.2 total cpu time spent up to now is 70.4 secs total energy = -374.49182592 Ry Harris-Foulkes estimate = -374.49182593 Ry estimated scf accuracy < 0.00000004 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-11, avg # of iterations = 5.3 total cpu time spent up to now is 74.9 secs total energy = -374.49182597 Ry Harris-Foulkes estimate = -374.49182607 Ry estimated scf accuracy < 0.00000237 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-11, avg # of iterations = 3.8 total cpu time spent up to now is 77.5 secs total energy = -374.49182602 Ry Harris-Foulkes estimate = -374.49182603 Ry estimated scf accuracy < 0.00000021 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-11, avg # of iterations = 2.5 total cpu time spent up to now is 79.8 secs total energy = -374.49182603 Ry Harris-Foulkes estimate = -374.49182603 Ry estimated scf accuracy < 0.00000003 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-11, avg # of iterations = 3.1 total cpu time spent up to now is 82.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5575 PWs) bands (ev): -20.0168 -20.0168 -19.7469 -19.7469 -19.7469 -19.7469 -17.7577 -17.7577 -17.7577 -17.7577 -17.7577 -17.7577 -9.4530 -9.4530 -9.4530 -9.4530 -9.3305 -9.3305 -8.1208 -8.1208 -5.3188 -5.3188 -5.3188 -5.3188 -4.6713 -4.6713 -4.6066 -4.6066 -4.6066 -4.6066 -4.4821 -4.4821 -4.4821 -4.4821 -4.4819 -4.4819 -4.0617 -4.0617 -4.0533 -4.0533 -4.0533 -4.0533 -2.9495 -2.9495 -2.9325 -2.9325 -2.9325 -2.9325 -0.5123 -0.5123 -0.5068 -0.5068 -0.5068 -0.5068 -0.1935 -0.1935 -0.1935 -0.1935 -0.1737 -0.1737 1.5367 1.5367 2.6133 2.6133 2.6262 2.6262 2.6262 2.6262 3.1221 3.1221 3.1417 3.1417 3.1417 3.1417 3.8249 3.8249 3.8249 3.8249 4.1878 4.1878 4.1898 4.1898 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 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.9796 0.9796 0.9796 0.9796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5638 PWs) bands (ev): -19.9886 -19.9886 -19.7671 -19.7671 -19.7352 -19.7352 -17.7995 -17.7995 -17.7580 -17.7580 -17.7575 -17.7575 -9.4376 -9.4376 -9.3932 -9.3932 -9.1964 -9.1964 -8.1604 -8.1604 -5.3989 -5.3989 -5.3185 -5.3185 -4.8583 -4.8583 -4.7197 -4.7197 -4.6758 -4.6758 -4.6019 -4.6019 -4.4702 -4.4702 -4.4645 -4.4645 -4.0796 -4.0796 -3.9593 -3.9593 -3.8453 -3.8453 -3.0363 -3.0363 -2.9716 -2.9716 -2.9170 -2.9170 -0.5483 -0.5483 -0.4958 -0.4958 -0.4823 -0.4823 -0.3045 -0.3045 -0.2342 -0.2342 -0.2135 -0.2135 1.8170 1.8170 2.6773 2.6773 2.7772 2.7772 2.8217 2.8217 3.0408 3.0408 3.1588 3.1588 3.2134 3.2134 3.6906 3.6906 4.0918 4.0918 4.1069 4.1069 4.1308 4.1308 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9319 0.9319 0.1981 0.1981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 5618 PWs) bands (ev): -19.9234 -19.9234 -19.8192 -19.8192 -19.7152 -19.7152 -17.8675 -17.8675 -17.7584 -17.7584 -17.7573 -17.7573 -9.4137 -9.4137 -9.3819 -9.3819 -8.8075 -8.8075 -8.2618 -8.2618 -5.5461 -5.5461 -5.3496 -5.3496 -5.3143 -5.3143 -4.9363 -4.9363 -4.6746 -4.6746 -4.6044 -4.6044 -4.4588 -4.4588 -4.4330 -4.4330 -4.1271 -4.1271 -3.7392 -3.7392 -3.4824 -3.4824 -3.2568 -3.2568 -3.1166 -3.1166 -2.8765 -2.8765 -0.6733 -0.6733 -0.4759 -0.4759 -0.4209 -0.4209 -0.4125 -0.4125 -0.3004 -0.3004 -0.2845 -0.2845 2.3244 2.3244 2.7497 2.7497 2.7629 2.7629 3.0899 3.0899 3.3075 3.3075 3.3324 3.3324 3.3476 3.3476 3.4536 3.4536 3.8938 3.8938 3.9031 3.9031 4.1393 4.1393 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 1.0000 1.0000 0.9995 0.9995 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 0.2000 0.2000 ( 5634 PWs) bands (ev): -19.9618 -19.9618 -19.7681 -19.7681 -19.7406 -19.7406 -17.8014 -17.8014 -17.7987 -17.7987 -17.7578 -17.7578 -9.4065 -9.4065 -9.2510 -9.2510 -9.1589 -9.1589 -8.1961 -8.1961 -5.4275 -5.4275 -5.3616 -5.3616 -4.8695 -4.8695 -4.8312 -4.8312 -4.7416 -4.7416 -4.6990 -4.6990 -4.6723 -4.6723 -4.4559 -4.4559 -4.0282 -4.0282 -3.9781 -3.9781 -3.6487 -3.6487 -3.0771 -3.0771 -3.0137 -3.0137 -2.8340 -2.8340 -0.5844 -0.5844 -0.5534 -0.5534 -0.4515 -0.4515 -0.3707 -0.3707 -0.3399 -0.3399 -0.1722 -0.1722 2.0779 2.0779 2.7280 2.7280 2.8725 2.8725 2.9783 2.9783 3.1093 3.1093 3.1660 3.1660 3.2305 3.2305 3.7614 3.7614 3.9375 3.9375 4.0915 4.0915 4.1917 4.1917 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 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.8891 0.8891 0.0657 0.0657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 5623 PWs) bands (ev): -19.8982 -19.8982 -19.8141 -19.8141 -19.7237 -19.7237 -17.8706 -17.8706 -17.7989 -17.7989 -17.7583 -17.7583 -9.3950 -9.3950 -9.1938 -9.1938 -8.7984 -8.7984 -8.2916 -8.2916 -5.5543 -5.5543 -5.3808 -5.3808 -5.3676 -5.3676 -4.9259 -4.9259 -4.8481 -4.8481 -4.7039 -4.7039 -4.6737 -4.6737 -4.4309 -4.4309 -4.0263 -4.0263 -3.9314 -3.9314 -3.3248 -3.3248 -3.1564 -3.1564 -2.9698 -2.9698 -2.8900 -2.8900 -0.7719 -0.7719 -0.5766 -0.5766 -0.4372 -0.4372 -0.4009 -0.4009 -0.3690 -0.3690 -0.1995 -0.1995 2.5378 2.5378 2.7725 2.7725 2.8665 2.8665 3.1744 3.1744 3.2951 3.2951 3.3359 3.3359 3.4488 3.4488 3.5444 3.5444 3.8711 3.8711 3.8766 3.8766 4.1407 4.1407 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 1.0000 1.0000 0.8122 0.8122 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 5632 PWs) bands (ev): -19.8520 -19.8520 -19.7958 -19.7958 -19.7517 -19.7517 -17.8759 -17.8759 -17.8662 -17.8662 -17.7581 -17.7581 -9.3664 -9.3664 -8.8362 -8.8362 -8.7730 -8.7730 -8.3466 -8.3466 -5.5941 -5.5941 -5.4765 -5.4765 -5.4108 -5.4108 -5.3797 -5.3797 -4.9376 -4.9376 -4.9030 -4.9030 -4.6718 -4.6718 -4.4285 -4.4285 -4.0051 -4.0051 -3.8201 -3.8201 -3.2074 -3.2074 -3.1676 -3.1676 -3.0689 -3.0689 -2.5668 -2.5668 -0.8841 -0.8841 -0.7442 -0.7442 -0.4937 -0.4937 -0.4347 -0.4347 -0.4067 -0.4067 -0.1012 -0.1012 2.8291 2.8291 2.8646 2.8646 3.0832 3.0832 3.2545 3.2545 3.3228 3.3228 3.3844 3.3844 3.4561 3.4561 3.5554 3.5554 3.8325 3.8325 4.0596 4.0596 4.2534 4.2534 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 0.9997 0.9997 0.0119 0.0119 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 5632 PWs) bands (ev): -19.9365 -19.9365 -19.7564 -19.7564 -19.7563 -19.7563 -17.8015 -17.8015 -17.8015 -17.8015 -17.7988 -17.7988 -9.2336 -9.2336 -9.2335 -9.2335 -9.1365 -9.1365 -8.2279 -8.2279 -5.4271 -5.4271 -5.4245 -5.4245 -4.8697 -4.8697 -4.8565 -4.8565 -4.8105 -4.8105 -4.7511 -4.7511 -4.7436 -4.7436 -4.6785 -4.6785 -4.3153 -4.3153 -3.6053 -3.6053 -3.5949 -3.5949 -3.1111 -3.1111 -2.8695 -2.8695 -2.8676 -2.8676 -0.7031 -0.7031 -0.4880 -0.4880 -0.4809 -0.4809 -0.4723 -0.4723 -0.2703 -0.2703 -0.2605 -0.2605 2.3195 2.3195 2.8504 2.8504 2.8583 2.8583 3.0615 3.0615 3.1870 3.1870 3.1996 3.1996 3.3257 3.3257 3.8854 3.8854 3.9028 3.9028 3.9039 3.9039 4.2924 4.2924 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 1.0000 1.0000 0.9999 0.9999 0.6319 0.6319 0.4049 0.4049 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 5647 PWs) bands (ev): -19.8786 -19.8786 -19.7988 -19.7988 -19.7361 -19.7361 -17.8703 -17.8703 -17.8027 -17.8027 -17.8002 -17.8002 -9.2011 -9.2011 -9.1792 -9.1792 -8.7988 -8.7988 -8.3067 -8.3067 -5.5580 -5.5580 -5.4256 -5.4256 -5.3858 -5.3858 -4.9265 -4.9265 -4.8516 -4.8516 -4.8135 -4.8135 -4.7675 -4.7675 -4.6751 -4.6751 -4.4105 -4.4105 -3.5066 -3.5066 -3.2657 -3.2657 -3.1156 -3.1156 -2.9511 -2.9511 -2.7720 -2.7720 -0.8142 -0.8142 -0.5655 -0.5655 -0.5418 -0.5418 -0.4603 -0.4603 -0.3989 -0.3989 -0.1921 -0.1921 2.7123 2.7123 2.8993 2.8993 2.9377 2.9377 3.1974 3.1974 3.2479 3.2479 3.3457 3.3457 3.5601 3.5601 3.6980 3.6980 3.7894 3.7894 3.9586 3.9586 4.2099 4.2099 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 1.0000 1.0000 0.4439 0.4439 0.0191 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5639 PWs) bands (ev): -19.8326 -19.8326 -19.7871 -19.7871 -19.7557 -19.7557 -17.8755 -17.8755 -17.8694 -17.8694 -17.8024 -17.8024 -9.1689 -9.1689 -8.8217 -8.8217 -8.7706 -8.7706 -8.3553 -8.3553 -5.5941 -5.5941 -5.5086 -5.5086 -5.4303 -5.4303 -5.4117 -5.4117 -4.9261 -4.9261 -4.9051 -4.9051 -4.8241 -4.8241 -4.6712 -4.6712 -4.5624 -4.5624 -3.2682 -3.2682 -3.1381 -3.1381 -3.0516 -3.0516 -2.9800 -2.9800 -2.5669 -2.5669 -0.9221 -0.9221 -0.7427 -0.7427 -0.5592 -0.5592 -0.5214 -0.5214 -0.3987 -0.3987 -0.1621 -0.1621 2.9495 2.9495 2.9575 2.9575 3.0867 3.0867 3.2368 3.2368 3.3069 3.3069 3.3901 3.3901 3.6127 3.6127 3.6793 3.6793 3.8344 3.8344 4.1332 4.1332 4.3713 4.3713 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 0.9996 0.9996 0.0421 0.0421 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 5682 PWs) bands (ev): -19.7965 -19.7965 -19.7695 -19.7695 -19.7690 -19.7690 -17.8752 -17.8752 -17.8752 -17.8752 -17.8740 -17.8740 -8.7925 -8.7925 -8.7919 -8.7919 -8.7631 -8.7631 -8.3738 -8.3738 -5.5942 -5.5942 -5.5936 -5.5936 -5.4620 -5.4620 -5.4614 -5.4614 -5.4590 -5.4590 -4.9113 -4.9113 -4.9104 -4.9104 -4.8854 -4.8854 -4.6640 -4.6640 -3.0428 -3.0428 -3.0390 -3.0390 -3.0061 -3.0061 -2.5724 -2.5724 -2.5713 -2.5713 -0.9732 -0.9732 -0.7706 -0.7706 -0.7292 -0.7292 -0.7250 -0.7250 -0.2522 -0.2522 -0.2517 -0.2517 3.0438 3.0438 3.0547 3.0547 3.0878 3.0878 3.1262 3.1262 3.4237 3.4237 3.4265 3.4265 3.7693 3.7693 3.8514 3.8514 3.8516 3.8516 4.4080 4.4080 4.6131 4.6131 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 0.9996 0.9996 0.9934 0.9934 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 0.4000 0.2000 ( 5623 PWs) bands (ev): -19.9024 -19.9024 -19.8035 -19.8035 -19.7302 -19.7302 -17.8671 -17.8671 -17.8029 -17.8029 -17.7576 -17.7576 -9.3783 -9.3783 -9.2104 -9.2104 -8.8086 -8.8086 -8.2808 -8.2808 -5.5521 -5.5521 -5.3843 -5.3843 -5.3507 -5.3507 -4.9366 -4.9366 -4.8138 -4.8138 -4.7632 -4.7632 -4.6750 -4.6750 -4.4476 -4.4476 -4.0594 -4.0594 -3.7676 -3.7676 -3.3702 -3.3702 -3.2253 -3.2253 -3.1051 -3.1051 -2.7330 -2.7330 -0.6312 -0.6312 -0.6229 -0.6229 -0.5224 -0.5224 -0.4431 -0.4431 -0.4031 -0.4031 -0.1411 -0.1411 2.5222 2.5222 2.7977 2.7977 2.9503 2.9503 3.1243 3.1243 3.2115 3.2115 3.3569 3.3569 3.4183 3.4183 3.6523 3.6523 3.7902 3.7902 4.0577 4.0577 4.1036 4.1036 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 1.0000 1.0000 0.9942 0.9942 0.2207 0.2207 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 3.1943 ev ! total energy = -374.49182603 Ry Harris-Foulkes estimate = -374.49182603 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -151.41548168 Ry hartree contribution = 109.78045264 Ry xc contribution = -87.36319187 Ry ewald contribution = -245.49265225 Ry smearing contrib. (-TS) = -0.00095287 Ry convergence has been achieved in 30 iterations Writing output data file CdxN2O3x2.save init_run : 1.47s CPU 1.80s WALL ( 1 calls) electrons : 72.85s CPU 78.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.79s CPU 0.90s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 55.88s CPU 57.44s WALL ( 30 calls) sum_band : 12.77s CPU 14.66s WALL ( 30 calls) v_of_rho : 0.48s CPU 0.46s WALL ( 31 calls) v_h : 0.04s CPU 0.04s WALL ( 31 calls) v_xc : 0.43s CPU 0.42s WALL ( 31 calls) newd : 3.21s CPU 5.56s WALL ( 31 calls) mix_rho : 0.30s CPU 0.30s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 671 calls) cegterg : 54.21s CPU 54.96s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.77s WALL ( 330 calls) addusdens : 2.92s CPU 4.72s WALL ( 30 calls) Called by *egterg: h_psi : 34.66s CPU 35.16s WALL ( 1226 calls) s_psi : 1.66s CPU 1.76s WALL ( 1226 calls) g_psi : 0.09s CPU 0.07s WALL ( 885 calls) cdiaghg : 12.49s CPU 12.53s WALL ( 1215 calls) cegterg:over : 1.99s CPU 1.98s WALL ( 885 calls) cegterg:upda : 1.43s CPU 1.53s WALL ( 885 calls) cegterg:last : 0.54s CPU 0.67s WALL ( 339 calls) cdiaghg:chol : 0.72s CPU 0.75s WALL ( 1215 calls) cdiaghg:inve : 0.49s CPU 0.50s WALL ( 1215 calls) cdiaghg:para : 1.11s CPU 0.91s WALL ( 2430 calls) Called by h_psi: h_psi:vloc : 30.05s CPU 30.55s WALL ( 1226 calls) h_psi:vnl : 4.42s CPU 4.43s WALL ( 1226 calls) add_vuspsi : 1.98s CPU 2.05s WALL ( 1226 calls) General routines calbec : 3.44s CPU 3.36s WALL ( 1556 calls) fft : 1.08s CPU 1.05s WALL ( 945 calls) ffts : 0.05s CPU 0.05s WALL ( 244 calls) fftw : 32.12s CPU 32.82s WALL ( 307492 calls) interpolate : 0.34s CPU 0.32s WALL ( 244 calls) Parallel routines fft_scatter : 12.13s CPU 12.35s WALL ( 308681 calls) PWSCF : 1m16.82s CPU 1m24.53s WALL This run was terminated on: 16:53:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=