Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:15:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 132 77 21 6066 2672 393 Max 133 78 22 6072 2699 395 Sum 4765 2773 769 218415 96545 14163 bravais-lattice index = 14 lattice parameter (alat) = 14.6452 a.u. unit-cell volume = 2221.1003 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.645169 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ni 10.00 58.69340 Ni( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 218415 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 96545 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 684, 104) NL pseudopotentials 1.20 Mb ( 342, 230) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6069) G-vector shells 0.01 Mb ( 1092) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.34 Mb ( 684, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.73 Mb ( 230, 2, 104) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 85.99969, renormalised to 86.00000 Starting wfc are 130 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 10.2 secs total energy = -446.08687482 Ry Harris-Foulkes estimate = -453.31949620 Ry estimated scf accuracy < 8.83604877 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 20.7 secs total energy = -448.35006363 Ry Harris-Foulkes estimate = -483.96556502 Ry estimated scf accuracy < 160.66695979 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 30.3 secs total energy = -451.93707953 Ry Harris-Foulkes estimate = -459.01661082 Ry estimated scf accuracy < 68.92703673 Ry iteration # 4 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 35.6 secs total energy = -452.24522686 Ry Harris-Foulkes estimate = -453.50255154 Ry estimated scf accuracy < 17.52927432 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 40.6 secs total energy = -451.50851656 Ry Harris-Foulkes estimate = -452.63882918 Ry estimated scf accuracy < 23.39558964 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 45.7 secs total energy = -451.60932872 Ry Harris-Foulkes estimate = -451.76728316 Ry estimated scf accuracy < 8.85369974 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 50.9 secs total energy = -451.16135283 Ry Harris-Foulkes estimate = -451.75219757 Ry estimated scf accuracy < 18.02456241 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 56.1 secs total energy = -450.76250537 Ry Harris-Foulkes estimate = -451.55298780 Ry estimated scf accuracy < 5.61627275 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 4.9 total cpu time spent up to now is 62.8 secs total energy = -451.65466091 Ry Harris-Foulkes estimate = -451.99039598 Ry estimated scf accuracy < 8.05662042 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 1.3 total cpu time spent up to now is 67.9 secs total energy = -451.79848362 Ry Harris-Foulkes estimate = -451.79888339 Ry estimated scf accuracy < 1.10209084 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 4.2 total cpu time spent up to now is 76.4 secs total energy = -453.47827848 Ry Harris-Foulkes estimate = -454.34456065 Ry estimated scf accuracy < 14.94427902 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 81.4 secs total energy = -452.36599550 Ry Harris-Foulkes estimate = -453.51296517 Ry estimated scf accuracy < 12.20555271 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 6.7 total cpu time spent up to now is 88.9 secs total energy = -452.79029154 Ry Harris-Foulkes estimate = -452.76107782 Ry estimated scf accuracy < 1.70845456 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.4 total cpu time spent up to now is 94.0 secs total energy = -452.99201856 Ry Harris-Foulkes estimate = -452.83984596 Ry estimated scf accuracy < 1.93379572 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.3 total cpu time spent up to now is 99.2 secs total energy = -453.00015370 Ry Harris-Foulkes estimate = -453.02946895 Ry estimated scf accuracy < 3.71667814 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 104.2 secs total energy = -453.12738961 Ry Harris-Foulkes estimate = -453.00727070 Ry estimated scf accuracy < 3.54219395 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 109.3 secs total energy = -453.29684284 Ry Harris-Foulkes estimate = -453.16031503 Ry estimated scf accuracy < 4.73949290 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 114.4 secs total energy = -453.31368568 Ry Harris-Foulkes estimate = -453.34165559 Ry estimated scf accuracy < 5.72656011 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.3 total cpu time spent up to now is 119.5 secs total energy = -452.63686425 Ry Harris-Foulkes estimate = -453.34865676 Ry estimated scf accuracy < 6.00968380 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.5 total cpu time spent up to now is 124.7 secs total energy = -452.60106844 Ry Harris-Foulkes estimate = -452.78708298 Ry estimated scf accuracy < 3.05382817 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 129.8 secs total energy = -452.69072000 Ry Harris-Foulkes estimate = -452.70766227 Ry estimated scf accuracy < 0.15701716 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 6.2 total cpu time spent up to now is 139.5 secs total energy = -452.83636898 Ry Harris-Foulkes estimate = -452.85367182 Ry estimated scf accuracy < 1.80081883 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 144.6 secs total energy = -452.85651958 Ry Harris-Foulkes estimate = -452.83748964 Ry estimated scf accuracy < 1.43745566 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 149.7 secs total energy = -452.77615401 Ry Harris-Foulkes estimate = -452.86071827 Ry estimated scf accuracy < 2.00433513 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 154.8 secs total energy = -452.76189176 Ry Harris-Foulkes estimate = -452.79644611 Ry estimated scf accuracy < 0.55125017 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 4.7 total cpu time spent up to now is 161.2 secs total energy = -452.78612797 Ry Harris-Foulkes estimate = -452.78648510 Ry estimated scf accuracy < 0.01660240 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 7.3 total cpu time spent up to now is 169.4 secs total energy = -452.79676319 Ry Harris-Foulkes estimate = -452.79796602 Ry estimated scf accuracy < 0.03862105 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 1.0 total cpu time spent up to now is 174.5 secs total energy = -452.79384819 Ry Harris-Foulkes estimate = -452.79695745 Ry estimated scf accuracy < 0.02147033 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 4.7 total cpu time spent up to now is 180.8 secs total energy = -452.79802819 Ry Harris-Foulkes estimate = -452.79734957 Ry estimated scf accuracy < 0.02459487 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 1.6 total cpu time spent up to now is 186.1 secs total energy = -452.79809468 Ry Harris-Foulkes estimate = -452.79844276 Ry estimated scf accuracy < 0.04197477 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 1.8 total cpu time spent up to now is 191.3 secs total energy = -452.79799218 Ry Harris-Foulkes estimate = -452.79848275 Ry estimated scf accuracy < 0.04148044 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 1.5 total cpu time spent up to now is 196.5 secs total energy = -452.79790948 Ry Harris-Foulkes estimate = -452.79814726 Ry estimated scf accuracy < 0.03346300 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 1.0 total cpu time spent up to now is 201.5 secs total energy = -452.79773092 Ry Harris-Foulkes estimate = -452.79801191 Ry estimated scf accuracy < 0.03069563 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 1.0 total cpu time spent up to now is 206.5 secs total energy = -452.79289832 Ry Harris-Foulkes estimate = -452.79782114 Ry estimated scf accuracy < 0.02624901 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 1.0 total cpu time spent up to now is 211.6 secs total energy = -452.79582097 Ry Harris-Foulkes estimate = -452.79722783 Ry estimated scf accuracy < 0.01323267 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 216.7 secs total energy = -452.79643234 Ry Harris-Foulkes estimate = -452.79645334 Ry estimated scf accuracy < 0.00025052 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 6.4 total cpu time spent up to now is 227.3 secs total energy = -452.79684380 Ry Harris-Foulkes estimate = -452.79685384 Ry estimated scf accuracy < 0.00096977 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 232.4 secs total energy = -452.79683123 Ry Harris-Foulkes estimate = -452.79684600 Ry estimated scf accuracy < 0.00086558 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 237.6 secs total energy = -452.79685604 Ry Harris-Foulkes estimate = -452.79683357 Ry estimated scf accuracy < 0.00057932 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 242.7 secs total energy = -452.79691281 Ry Harris-Foulkes estimate = -452.79686035 Ry estimated scf accuracy < 0.00101620 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 247.8 secs total energy = -452.79696751 Ry Harris-Foulkes estimate = -452.79692458 Ry estimated scf accuracy < 0.00212322 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 1.3 total cpu time spent up to now is 252.9 secs total energy = -452.79684435 Ry Harris-Foulkes estimate = -452.79697645 Ry estimated scf accuracy < 0.00304538 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 259.2 secs total energy = -452.79682983 Ry Harris-Foulkes estimate = -452.79686681 Ry estimated scf accuracy < 0.00129474 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 1.3 total cpu time spent up to now is 264.3 secs total energy = -452.79680766 Ry Harris-Foulkes estimate = -452.79683528 Ry estimated scf accuracy < 0.00078338 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 269.4 secs total energy = -452.79677157 Ry Harris-Foulkes estimate = -452.79681291 Ry estimated scf accuracy < 0.00037195 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 3.2 total cpu time spent up to now is 275.4 secs total energy = -452.79679805 Ry Harris-Foulkes estimate = -452.79679860 Ry estimated scf accuracy < 0.00000769 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 5.8 total cpu time spent up to now is 285.7 secs total energy = -452.79683844 Ry Harris-Foulkes estimate = -452.79683485 Ry estimated scf accuracy < 0.00046504 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 290.8 secs total energy = -452.79683907 Ry Harris-Foulkes estimate = -452.79683854 Ry estimated scf accuracy < 0.00051719 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 295.9 secs total energy = -452.79684849 Ry Harris-Foulkes estimate = -452.79683907 Ry estimated scf accuracy < 0.00052478 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 300.9 secs total energy = -452.79685069 Ry Harris-Foulkes estimate = -452.79684906 Ry estimated scf accuracy < 0.00066754 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 305.9 secs total energy = -452.79680817 Ry Harris-Foulkes estimate = -452.79685077 Ry estimated scf accuracy < 0.00069564 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 7.6 total cpu time spent up to now is 315.6 secs total energy = -452.79682102 Ry Harris-Foulkes estimate = -452.79682130 Ry estimated scf accuracy < 0.00009382 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 320.6 secs total energy = -452.79681977 Ry Harris-Foulkes estimate = -452.79682152 Ry estimated scf accuracy < 0.00008977 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 325.6 secs total energy = -452.79681735 Ry Harris-Foulkes estimate = -452.79682009 Ry estimated scf accuracy < 0.00006221 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 1.4 total cpu time spent up to now is 330.7 secs total energy = -452.79681761 Ry Harris-Foulkes estimate = -452.79681810 Ry estimated scf accuracy < 0.00002460 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 3.7 total cpu time spent up to now is 336.9 secs total energy = -452.79681788 Ry Harris-Foulkes estimate = -452.79681865 Ry estimated scf accuracy < 0.00002630 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 1.6 total cpu time spent up to now is 342.3 secs total energy = -452.79681703 Ry Harris-Foulkes estimate = -452.79681835 Ry estimated scf accuracy < 0.00001690 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 2.0 total cpu time spent up to now is 347.6 secs total energy = -452.79681721 Ry Harris-Foulkes estimate = -452.79681756 Ry estimated scf accuracy < 0.00000566 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-09, avg # of iterations = 5.0 total cpu time spent up to now is 354.5 secs total energy = -452.79681824 Ry Harris-Foulkes estimate = -452.79681845 Ry estimated scf accuracy < 0.00001277 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-09, avg # of iterations = 1.0 total cpu time spent up to now is 359.6 secs total energy = -452.79681771 Ry Harris-Foulkes estimate = -452.79681834 Ry estimated scf accuracy < 0.00001007 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-09, avg # of iterations = 1.3 total cpu time spent up to now is 364.8 secs total energy = -452.79681757 Ry Harris-Foulkes estimate = -452.79681792 Ry estimated scf accuracy < 0.00000274 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 5.5 total cpu time spent up to now is 372.1 secs total energy = -452.79681858 Ry Harris-Foulkes estimate = -452.79681857 Ry estimated scf accuracy < 0.00000651 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 377.1 secs total energy = -452.79681864 Ry Harris-Foulkes estimate = -452.79681860 Ry estimated scf accuracy < 0.00000699 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 1.6 total cpu time spent up to now is 382.2 secs total energy = -452.79681855 Ry Harris-Foulkes estimate = -452.79681867 Ry estimated scf accuracy < 0.00000798 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 2.7 total cpu time spent up to now is 387.8 secs total energy = -452.79681806 Ry Harris-Foulkes estimate = -452.79681862 Ry estimated scf accuracy < 0.00000681 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 392.8 secs total energy = -452.79681825 Ry Harris-Foulkes estimate = -452.79681826 Ry estimated scf accuracy < 0.00000061 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-10, avg # of iterations = 1.6 total cpu time spent up to now is 398.1 secs total energy = -452.79681826 Ry Harris-Foulkes estimate = -452.79681829 Ry estimated scf accuracy < 0.00000063 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-10, avg # of iterations = 1.0 total cpu time spent up to now is 403.2 secs total energy = -452.79681827 Ry Harris-Foulkes estimate = -452.79681827 Ry estimated scf accuracy < 0.00000029 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 5.8 total cpu time spent up to now is 411.6 secs total energy = -452.79681847 Ry Harris-Foulkes estimate = -452.79681847 Ry estimated scf accuracy < 0.00000098 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 1.5 total cpu time spent up to now is 416.9 secs total energy = -452.79681849 Ry Harris-Foulkes estimate = -452.79681847 Ry estimated scf accuracy < 0.00000099 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 1.4 total cpu time spent up to now is 422.0 secs total energy = -452.79681848 Ry Harris-Foulkes estimate = -452.79681850 Ry estimated scf accuracy < 0.00000145 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 1.5 total cpu time spent up to now is 427.1 secs total energy = -452.79681846 Ry Harris-Foulkes estimate = -452.79681848 Ry estimated scf accuracy < 0.00000124 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 1.0 total cpu time spent up to now is 432.2 secs total energy = -452.79681848 Ry Harris-Foulkes estimate = -452.79681846 Ry estimated scf accuracy < 0.00000098 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 1.0 total cpu time spent up to now is 437.2 secs total energy = -452.79681846 Ry Harris-Foulkes estimate = -452.79681848 Ry estimated scf accuracy < 0.00000131 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 1.0 total cpu time spent up to now is 442.2 secs total energy = -452.79681845 Ry Harris-Foulkes estimate = -452.79681846 Ry estimated scf accuracy < 0.00000093 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 1.0 total cpu time spent up to now is 447.2 secs total energy = -452.79681845 Ry Harris-Foulkes estimate = -452.79681845 Ry estimated scf accuracy < 0.00000085 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 1.0 total cpu time spent up to now is 452.2 secs total energy = -452.79681835 Ry Harris-Foulkes estimate = -452.79681845 Ry estimated scf accuracy < 0.00000079 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 1.8 total cpu time spent up to now is 457.4 secs total energy = -452.79681840 Ry Harris-Foulkes estimate = -452.79681840 Ry estimated scf accuracy < 0.00000001 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 5.2 total cpu time spent up to now is 467.6 secs total energy = -452.79681845 Ry Harris-Foulkes estimate = -452.79681849 Ry estimated scf accuracy < 0.00000143 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.0 total cpu time spent up to now is 472.6 secs total energy = -452.79681834 Ry Harris-Foulkes estimate = -452.79681846 Ry estimated scf accuracy < 0.00000109 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 5.4 total cpu time spent up to now is 483.2 secs total energy = -452.79681839 Ry Harris-Foulkes estimate = -452.79681847 Ry estimated scf accuracy < 0.00000087 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 5.6 total cpu time spent up to now is 493.4 secs total energy = -452.79681843 Ry Harris-Foulkes estimate = -452.79681844 Ry estimated scf accuracy < 0.00000007 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.0 total cpu time spent up to now is 498.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12039 PWs) bands (ev): -18.4135 -18.4135 -18.2625 -18.2625 -18.2625 -18.2625 -18.2625 -18.2625 -18.2401 -18.2401 -18.2401 -18.2401 -14.5817 -14.5817 -14.4572 -14.4572 -14.4278 -14.4278 -14.4275 -14.4275 -14.4275 -14.4275 -14.4038 -14.4038 -14.3134 -14.3134 -14.3134 -14.3134 -4.8237 -4.8237 -4.8237 -4.8237 -4.8206 -4.8206 -4.1909 -4.1909 -4.1909 -4.1909 -4.1774 -4.1774 -4.0577 -4.0577 -3.9053 -3.9053 -3.8831 -3.8831 -3.8831 -3.8831 -3.7358 -3.7358 -3.7358 -3.7358 -3.5152 -3.5152 -3.5152 -3.5152 -3.4723 -3.4723 -3.4600 -3.4600 -3.4059 -3.4059 -3.4059 -3.4059 -3.3861 -3.3861 -3.2696 -3.2696 -3.2643 -3.2643 -3.2643 -3.2643 -3.2472 -3.2472 -3.2472 -3.2472 -3.0277 -3.0277 -3.0277 -3.0277 -3.0009 -3.0009 -2.7801 -2.7801 -2.7679 -2.7679 -2.7679 -2.7679 -2.6833 -2.6833 -2.6760 -2.6760 -2.6760 -2.6760 -2.6676 -2.6676 -2.6676 -2.6676 -2.6519 -2.6519 -2.0418 -2.0418 -2.0418 -2.0418 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9681 0.9681 0.9252 0.9252 0.9252 0.9252 0.0240 0.0240 0.0142 0.0142 0.0142 0.0142 0.0077 0.0077 0.0077 0.0077 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 12080 PWs) bands (ev): -18.3920 -18.3920 -18.2852 -18.2852 -18.2593 -18.2593 -18.2593 -18.2593 -18.2435 -18.2435 -18.2435 -18.2435 -14.5624 -14.5624 -14.4739 -14.4739 -14.4328 -14.4328 -14.4110 -14.4110 -14.4108 -14.4108 -14.4015 -14.4015 -14.3299 -14.3299 -14.3299 -14.3299 -4.6999 -4.6999 -4.6887 -4.6887 -4.6867 -4.6867 -4.1445 -4.1445 -4.1355 -4.1355 -4.0991 -4.0991 -4.0481 -4.0481 -3.8752 -3.8752 -3.8565 -3.8565 -3.8530 -3.8530 -3.8260 -3.8260 -3.8232 -3.8232 -3.7773 -3.7773 -3.7487 -3.7487 -3.7141 -3.7141 -3.6454 -3.6454 -3.6322 -3.6322 -3.6126 -3.6126 -3.5066 -3.5066 -3.4336 -3.4336 -3.4323 -3.4323 -3.2804 -3.2804 -3.2456 -3.2456 -3.1794 -3.1794 -2.9056 -2.9056 -2.8484 -2.8484 -2.7594 -2.7594 -2.7521 -2.7521 -2.6671 -2.6671 -2.6665 -2.6665 -2.5058 -2.5058 -2.5036 -2.5036 -2.4289 -2.4289 -2.4098 -2.4098 -2.4097 -2.4097 -2.4050 -2.4050 -2.1285 -2.1285 -2.0759 -2.0759 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8688 0.8688 0.7940 0.7940 0.0074 0.0074 0.0071 0.0071 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 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 12014 PWs) bands (ev): -18.3394 -18.3394 -18.3390 -18.3390 -18.2516 -18.2516 -18.2516 -18.2516 -18.2515 -18.2515 -18.2515 -18.2515 -14.5170 -14.5170 -14.5166 -14.5166 -14.4381 -14.4381 -14.3991 -14.3991 -14.3745 -14.3745 -14.3743 -14.3743 -14.3663 -14.3663 -14.3663 -14.3663 -4.4121 -4.4121 -4.3227 -4.3227 -4.3220 -4.3220 -4.3217 -4.3217 -4.3199 -4.3199 -4.3097 -4.3097 -4.0149 -4.0149 -3.9933 -3.9933 -3.9391 -3.9391 -3.9317 -3.9317 -3.9161 -3.9161 -3.8745 -3.8745 -3.8351 -3.8351 -3.8000 -3.8000 -3.7918 -3.7918 -3.7852 -3.7852 -3.6796 -3.6796 -3.6660 -3.6660 -3.6514 -3.6514 -3.5846 -3.5846 -3.5745 -3.5745 -3.2471 -3.2471 -3.2368 -3.2368 -3.1366 -3.1366 -3.0762 -3.0762 -2.7396 -2.7396 -2.7325 -2.7325 -2.5057 -2.5057 -2.4622 -2.4622 -2.2941 -2.2941 -2.2935 -2.2935 -2.2796 -2.2796 -2.2795 -2.2795 -2.1925 -2.1925 -2.1882 -2.1882 -2.1581 -2.1581 -2.1473 -2.1473 -2.1117 -2.1117 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6074 0.6074 0.4772 0.4772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 12080 PWs) bands (ev): -18.3920 -18.3920 -18.2852 -18.2852 -18.2593 -18.2593 -18.2593 -18.2593 -18.2435 -18.2435 -18.2435 -18.2435 -14.5624 -14.5624 -14.4739 -14.4739 -14.4328 -14.4328 -14.4110 -14.4110 -14.4108 -14.4108 -14.4015 -14.4015 -14.3299 -14.3299 -14.3299 -14.3299 -4.6999 -4.6999 -4.6887 -4.6887 -4.6867 -4.6867 -4.1445 -4.1445 -4.1355 -4.1355 -4.0991 -4.0991 -4.0481 -4.0481 -3.8752 -3.8752 -3.8565 -3.8565 -3.8530 -3.8530 -3.8260 -3.8260 -3.8232 -3.8232 -3.7773 -3.7773 -3.7487 -3.7487 -3.7141 -3.7141 -3.6454 -3.6454 -3.6322 -3.6322 -3.6126 -3.6126 -3.5066 -3.5066 -3.4336 -3.4336 -3.4323 -3.4323 -3.2804 -3.2804 -3.2456 -3.2456 -3.1794 -3.1794 -2.9056 -2.9056 -2.8484 -2.8484 -2.7594 -2.7594 -2.7521 -2.7521 -2.6671 -2.6671 -2.6665 -2.6665 -2.5058 -2.5058 -2.5036 -2.5036 -2.4289 -2.4289 -2.4098 -2.4098 -2.4097 -2.4097 -2.4050 -2.4050 -2.1285 -2.1285 -2.0759 -2.0759 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8688 0.8688 0.7940 0.7940 0.0074 0.0074 0.0071 0.0071 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 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 12087 PWs) bands (ev): -18.3862 -18.3862 -18.2689 -18.2689 -18.2687 -18.2687 -18.2687 -18.2687 -18.2566 -18.2566 -18.2343 -18.2343 -14.5595 -14.5595 -14.4759 -14.4759 -14.4408 -14.4408 -14.4049 -14.4049 -14.4047 -14.4047 -14.4036 -14.4036 -14.3352 -14.3352 -14.3273 -14.3273 -4.7427 -4.7427 -4.7400 -4.7400 -4.4851 -4.4851 -4.2424 -4.2424 -4.2341 -4.2341 -4.0154 -4.0154 -4.0057 -4.0057 -4.0050 -4.0050 -3.9807 -3.9807 -3.9261 -3.9261 -3.9103 -3.9103 -3.8751 -3.8751 -3.7843 -3.7843 -3.7500 -3.7500 -3.5787 -3.5787 -3.5621 -3.5621 -3.4227 -3.4227 -3.4085 -3.4085 -3.3464 -3.3464 -3.3324 -3.3324 -3.2946 -3.2946 -3.2896 -3.2896 -3.2505 -3.2505 -3.2225 -3.2225 -2.9556 -2.9556 -2.9518 -2.9518 -2.8269 -2.8269 -2.8144 -2.8144 -2.8088 -2.8088 -2.7617 -2.7617 -2.6863 -2.6863 -2.6794 -2.6794 -2.6346 -2.6346 -2.4178 -2.4178 -2.2072 -2.2072 -2.1387 -2.1387 -2.1293 -2.1293 -2.1227 -2.1227 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9973 0.9973 0.9960 0.9960 0.8867 0.8867 0.0298 0.0298 0.0181 0.0181 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 12095 PWs) bands (ev): -18.3480 -18.3480 -18.3105 -18.3105 -18.2718 -18.2718 -18.2680 -18.2680 -18.2514 -18.2514 -18.2352 -18.2352 -14.5312 -14.5312 -14.5013 -14.5013 -14.4465 -14.4465 -14.4037 -14.4037 -14.3812 -14.3812 -14.3791 -14.3791 -14.3606 -14.3606 -14.3476 -14.3476 -4.5593 -4.5593 -4.5555 -4.5555 -4.3989 -4.3989 -4.2400 -4.2400 -4.2301 -4.2301 -4.1837 -4.1837 -4.1312 -4.1312 -4.0556 -4.0556 -4.0204 -4.0204 -3.9205 -3.9205 -3.9114 -3.9114 -3.8837 -3.8837 -3.8754 -3.8754 -3.7252 -3.7252 -3.7173 -3.7173 -3.5615 -3.5615 -3.5488 -3.5488 -3.5148 -3.5148 -3.4334 -3.4334 -3.3451 -3.3451 -3.3273 -3.3273 -3.2541 -3.2541 -3.2338 -3.2338 -3.1537 -3.1537 -2.9755 -2.9755 -2.8360 -2.8360 -2.8213 -2.8213 -2.7971 -2.7971 -2.7760 -2.7760 -2.6640 -2.6640 -2.5400 -2.5400 -2.5216 -2.5216 -2.5059 -2.5059 -2.3841 -2.3841 -2.3641 -2.3641 -2.3414 -2.3414 -2.1461 -2.1461 -2.0537 -2.0537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9984 0.9984 0.9906 0.9906 0.9573 0.9573 0.0059 0.0059 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 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 12088 PWs) bands (ev): -18.3612 -18.3612 -18.3040 -18.3040 -18.2750 -18.2750 -18.2575 -18.2575 -18.2455 -18.2455 -18.2412 -18.2412 -14.5377 -14.5377 -14.4958 -14.4958 -14.4417 -14.4417 -14.4018 -14.4018 -14.3930 -14.3930 -14.3821 -14.3821 -14.3520 -14.3520 -14.3476 -14.3476 -4.6598 -4.6598 -4.4339 -4.4339 -4.3875 -4.3875 -4.2754 -4.2754 -4.1858 -4.1858 -4.1795 -4.1795 -4.1098 -4.1098 -4.0105 -4.0105 -3.9965 -3.9965 -3.9869 -3.9869 -3.8831 -3.8831 -3.8771 -3.8771 -3.8188 -3.8188 -3.7599 -3.7599 -3.7461 -3.7461 -3.7104 -3.7104 -3.6204 -3.6204 -3.5620 -3.5620 -3.4720 -3.4720 -3.3798 -3.3798 -3.3021 -3.3021 -3.2787 -3.2787 -3.2566 -3.2566 -3.1679 -3.1679 -2.9548 -2.9548 -2.8614 -2.8614 -2.8150 -2.8150 -2.7674 -2.7674 -2.7404 -2.7404 -2.7331 -2.7331 -2.4547 -2.4547 -2.3274 -2.3274 -2.3122 -2.3122 -2.2284 -2.2284 -2.1825 -2.1825 -2.1534 -2.1534 -2.1376 -2.1376 -2.1191 -2.1191 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9975 0.9975 0.9223 0.9223 0.6214 0.6214 0.4889 0.4889 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 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 12014 PWs) bands (ev): -18.3393 -18.3393 -18.3390 -18.3390 -18.2516 -18.2516 -18.2516 -18.2516 -18.2515 -18.2515 -18.2515 -18.2515 -14.5170 -14.5170 -14.5166 -14.5166 -14.4381 -14.4381 -14.3991 -14.3991 -14.3745 -14.3745 -14.3743 -14.3743 -14.3663 -14.3663 -14.3663 -14.3663 -4.4121 -4.4121 -4.3227 -4.3227 -4.3220 -4.3220 -4.3217 -4.3217 -4.3199 -4.3199 -4.3096 -4.3096 -4.0150 -4.0150 -3.9933 -3.9933 -3.9390 -3.9390 -3.9316 -3.9316 -3.9161 -3.9161 -3.8745 -3.8745 -3.8351 -3.8351 -3.8001 -3.8001 -3.7917 -3.7917 -3.7852 -3.7852 -3.6796 -3.6796 -3.6660 -3.6660 -3.6514 -3.6514 -3.5846 -3.5846 -3.5745 -3.5745 -3.2471 -3.2471 -3.2368 -3.2368 -3.1367 -3.1367 -3.0762 -3.0762 -2.7396 -2.7396 -2.7325 -2.7325 -2.5057 -2.5057 -2.4622 -2.4622 -2.2941 -2.2941 -2.2935 -2.2935 -2.2796 -2.2796 -2.2795 -2.2795 -2.1925 -2.1925 -2.1882 -2.1882 -2.1581 -2.1581 -2.1474 -2.1474 -2.1117 -2.1117 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6074 0.6074 0.4772 0.4772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 12095 PWs) bands (ev): -18.3480 -18.3480 -18.3105 -18.3105 -18.2718 -18.2718 -18.2680 -18.2680 -18.2514 -18.2514 -18.2352 -18.2352 -14.5312 -14.5312 -14.5013 -14.5013 -14.4465 -14.4465 -14.4037 -14.4037 -14.3812 -14.3812 -14.3791 -14.3791 -14.3606 -14.3606 -14.3476 -14.3476 -4.5593 -4.5593 -4.5555 -4.5555 -4.3989 -4.3989 -4.2400 -4.2400 -4.2301 -4.2301 -4.1837 -4.1837 -4.1312 -4.1312 -4.0556 -4.0556 -4.0204 -4.0204 -3.9205 -3.9205 -3.9114 -3.9114 -3.8837 -3.8837 -3.8754 -3.8754 -3.7252 -3.7252 -3.7172 -3.7172 -3.5615 -3.5615 -3.5488 -3.5488 -3.5148 -3.5148 -3.4334 -3.4334 -3.3451 -3.3451 -3.3273 -3.3273 -3.2541 -3.2541 -3.2338 -3.2338 -3.1537 -3.1537 -2.9755 -2.9755 -2.8360 -2.8360 -2.8213 -2.8213 -2.7971 -2.7971 -2.7760 -2.7760 -2.6640 -2.6640 -2.5400 -2.5400 -2.5216 -2.5216 -2.5059 -2.5059 -2.3841 -2.3841 -2.3641 -2.3641 -2.3414 -2.3414 -2.1461 -2.1461 -2.0537 -2.0537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9984 0.9984 0.9906 0.9906 0.9573 0.9573 0.0059 0.0059 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 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 12150 PWs) bands (ev): -18.3444 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.9696 0.9696 0.3657 0.3657 0.2001 0.2001 0.0602 0.0602 0.0333 0.0333 0.0272 0.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 12095 PWs) bands (ev): -18.3480 -18.3480 -18.3105 -18.3105 -18.2718 -18.2718 -18.2680 -18.2680 -18.2514 -18.2514 -18.2352 -18.2352 -14.5312 -14.5312 -14.5013 -14.5013 -14.4465 -14.4465 -14.4037 -14.4037 -14.3812 -14.3812 -14.3791 -14.3791 -14.3606 -14.3606 -14.3476 -14.3476 -4.5593 -4.5593 -4.5555 -4.5555 -4.3989 -4.3989 -4.2400 -4.2400 -4.2301 -4.2301 -4.1837 -4.1837 -4.1312 -4.1312 -4.0556 -4.0556 -4.0204 -4.0204 -3.9205 -3.9205 -3.9114 -3.9114 -3.8837 -3.8837 -3.8754 -3.8754 -3.7252 -3.7252 -3.7173 -3.7173 -3.5615 -3.5615 -3.5488 -3.5488 -3.5148 -3.5148 -3.4334 -3.4334 -3.3451 -3.3451 -3.3273 -3.3273 -3.2541 -3.2541 -3.2338 -3.2338 -3.1537 -3.1537 -2.9755 -2.9755 -2.8360 -2.8360 -2.8213 -2.8213 -2.7971 -2.7971 -2.7760 -2.7760 -2.6640 -2.6640 -2.5400 -2.5400 -2.5216 -2.5216 -2.5059 -2.5059 -2.3841 -2.3841 -2.3641 -2.3641 -2.3414 -2.3414 -2.1461 -2.1461 -2.0537 -2.0537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9984 0.9984 0.9906 0.9906 0.9573 0.9573 0.0059 0.0059 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 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 12088 PWs) bands (ev): -18.3612 -18.3612 -18.3040 -18.3040 -18.2750 -18.2750 -18.2575 -18.2575 -18.2455 -18.2455 -18.2412 -18.2412 -14.5377 -14.5377 -14.4958 -14.4958 -14.4417 -14.4417 -14.4018 -14.4018 -14.3930 -14.3930 -14.3821 -14.3821 -14.3520 -14.3520 -14.3476 -14.3476 -4.6598 -4.6598 -4.4339 -4.4339 -4.3875 -4.3875 -4.2754 -4.2754 -4.1858 -4.1858 -4.1795 -4.1795 -4.1098 -4.1098 -4.0105 -4.0105 -3.9965 -3.9965 -3.9869 -3.9869 -3.8831 -3.8831 -3.8771 -3.8771 -3.8188 -3.8188 -3.7599 -3.7599 -3.7461 -3.7461 -3.7104 -3.7104 -3.6204 -3.6204 -3.5620 -3.5620 -3.4720 -3.4720 -3.3798 -3.3798 -3.3021 -3.3021 -3.2787 -3.2787 -3.2566 -3.2566 -3.1679 -3.1679 -2.9548 -2.9548 -2.8614 -2.8614 -2.8150 -2.8150 -2.7674 -2.7674 -2.7404 -2.7404 -2.7331 -2.7331 -2.4547 -2.4547 -2.3274 -2.3274 -2.3122 -2.3122 -2.2284 -2.2284 -2.1825 -2.1825 -2.1534 -2.1534 -2.1376 -2.1376 -2.1191 -2.1191 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9975 0.9975 0.9223 0.9223 0.6214 0.6214 0.4889 0.4889 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 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 12084 PWs) bands (ev): -18.3220 -18.3220 -18.3219 -18.3219 -18.2813 -18.2813 -18.2810 -18.2810 -18.2396 -18.2396 -18.2396 -18.2396 -14.5158 -14.5158 -14.5158 -14.5158 -14.4503 -14.4503 -14.4052 -14.4052 -14.3754 -14.3754 -14.3697 -14.3697 -14.3595 -14.3595 -14.3592 -14.3592 -4.5595 -4.5595 -4.4883 -4.4883 -4.3486 -4.3486 -4.3461 -4.3461 -4.2544 -4.2544 -4.2539 -4.2539 -4.1353 -4.1353 -4.0823 -4.0823 -4.0605 -4.0605 -4.0235 -4.0235 -3.9085 -3.9085 -3.8986 -3.8986 -3.6916 -3.6916 -3.6737 -3.6737 -3.6472 -3.6472 -3.5019 -3.5019 -3.5008 -3.5008 -3.4391 -3.4391 -3.3555 -3.3555 -3.2900 -3.2900 -3.2790 -3.2790 -3.2472 -3.2472 -3.2454 -3.2454 -3.1593 -3.1593 -2.9240 -2.9240 -2.9179 -2.9179 -2.8683 -2.8683 -2.7962 -2.7962 -2.7899 -2.7899 -2.7712 -2.7712 -2.7633 -2.7633 -2.6994 -2.6994 -2.6938 -2.6938 -2.3131 -2.3131 -2.3124 -2.3124 -2.1717 -2.1717 -2.1519 -2.1519 -2.1359 -2.1359 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9900 0.9900 0.9841 0.9841 0.9404 0.9404 0.8978 0.8978 0.0743 0.0743 0.0506 0.0506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.7337 ev ! total energy = -452.79681843 Ry Harris-Foulkes estimate = -452.79681843 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -203.74399117 Ry hartree contribution = 137.28113140 Ry xc contribution = -123.51011820 Ry ewald contribution = -262.82205640 Ry smearing contrib. (-TS) = -0.00178405 Ry convergence has been achieved in 83 iterations Writing output data file NixN4O3x2.save init_run : 5.85s CPU 3.21s WALL ( 1 calls) electrons : 853.92s CPU 493.49s WALL ( 1 calls) Called by init_run: wfcinit : 4.45s CPU 2.31s WALL ( 1 calls) potinit : 0.14s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 678.09s CPU 395.76s WALL ( 83 calls) sum_band : 144.41s CPU 78.35s WALL ( 83 calls) v_of_rho : 3.18s CPU 1.65s WALL ( 84 calls) v_h : 0.34s CPU 0.18s WALL ( 84 calls) v_xc : 2.84s CPU 1.48s WALL ( 84 calls) newd : 24.26s CPU 15.61s WALL ( 84 calls) mix_rho : 2.52s CPU 1.33s WALL ( 83 calls) Called by c_bands: init_us_2 : 3.26s CPU 1.77s WALL ( 2171 calls) cegterg : 650.20s CPU 381.13s WALL ( 1079 calls) Called by sum_band: sum_band:bec : 10.02s CPU 5.03s WALL ( 1079 calls) addusdens : 18.60s CPU 12.39s WALL ( 83 calls) Called by *egterg: h_psi : 415.34s CPU 228.77s WALL ( 3478 calls) s_psi : 39.95s CPU 21.88s WALL ( 3478 calls) g_psi : 1.04s CPU 0.63s WALL ( 2386 calls) cdiaghg : 87.10s CPU 63.89s WALL ( 3465 calls) cegterg:over : 31.20s CPU 20.48s WALL ( 2386 calls) cegterg:upda : 26.93s CPU 16.50s WALL ( 2386 calls) cegterg:last : 12.26s CPU 8.87s WALL ( 1124 calls) cdiaghg:chol : 4.95s CPU 3.75s WALL ( 3465 calls) cdiaghg:inve : 3.56s CPU 2.69s WALL ( 3465 calls) cdiaghg:para : 5.97s CPU 4.74s WALL ( 6930 calls) Called by h_psi: h_psi:vloc : 323.04s CPU 178.11s WALL ( 3478 calls) h_psi:vnl : 89.86s CPU 49.30s WALL ( 3478 calls) add_vuspsi : 44.40s CPU 24.24s WALL ( 3478 calls) General routines calbec : 67.35s CPU 36.23s WALL ( 4557 calls) fft : 6.70s CPU 3.64s WALL ( 2588 calls) ffts : 0.62s CPU 0.32s WALL ( 668 calls) fftw : 347.84s CPU 190.22s WALL ( 1248356 calls) interpolate : 2.03s CPU 1.09s WALL ( 668 calls) Parallel routines fft_scatter : 209.36s CPU 115.29s WALL ( 1251612 calls) PWSCF : 14m24.15s CPU 8m22.58s WALL This run was terminated on: 18:24: 1 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=