Program PWSCF v.5.0 starts on 22Jan2013 at 12:46:56 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.php Parallel version (MPI), running on 10 processors R & G space division: proc/pool = 10 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 Waiting for input... Reading input from standard input Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 518 189 57 16069 3519 597 Max 519 190 59 16070 3531 598 Sum 5185 1891 583 160695 35255 5973 bravais-lattice index = 0 lattice parameter (alat) = 18.4815 a.u. unit-cell volume = 2915.6124 (a.u.)^3 number of atoms/cell = 36 number of atomic types = 3 number of electrons = 324.00 number of Kohn-Sham states= 194 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 220.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW GGX GGC ( 1 4 2 2 0) EXX-fraction = 0.00 celldm(1)= 0.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 -0.866000 0.000000 ) a(2) = ( 0.500000 0.866000 0.000000 ) a(3) = ( 0.000000 0.000000 0.533333 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577367 0.000000 ) b(2) = ( 1.000000 0.577367 -0.000000 ) b(3) = ( -0.000000 0.000000 1.875000 ) PseudoPot. # 1 for Zn read from file: /home/espresso-5.0/pseudo1/Zn.pw91-van_ak.UPF MD5 check sum: 566b5e508c86b9574b1a34e13af28744 Pseudo is Ultrasoft, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 869 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 0.800 0.800 PseudoPot. # 2 for O read from file: /home/espresso-5.0/pseudo1/O.pw91-van_ak.UPF MD5 check sum: afa2cba87b59f62dd86bf02dca5c457b Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 3 for Ti read from file: /home/espresso-5.0/pseudo1/Ti.pw91-sp-van_ak.UPF MD5 check sum: 8d00fcf8d6b7b74cf21046db1efe5aea Pseudo is Ultrasoft, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 atomic species valence mass pseudopotential Zn 12.00 65.40000 Zn( 1.00) O 6.00 16.00000 O ( 1.00) Ti 12.00 48.00000 Ti( 1.00) ----- simplified LDA+U calculation, Hubbard_lmax = 2 atomic species L Hubbard U Hubbard alpha Zn 2 7.500000 0.000000 Ti 2 5.500000 0.000000 ----- No symmetry found Cartesian axes site n. atom positions (alat units) 1 Zn tau( 1) = ( 0.1687117 0.0974029 0.0000000 ) 2 O tau( 2) = ( 0.1687117 0.0974029 0.2056933 ) 3 Zn tau( 3) = ( 0.1687117 -0.0974029 0.2699387 ) 4 O tau( 4) = ( 0.1687117 -0.0974029 0.4756319 ) 5 Zn tau( 5) = ( 0.3374233 0.3896115 0.0000000 ) 6 O tau( 6) = ( 0.3374233 0.3896115 0.2056933 ) 7 Zn tau( 7) = ( 0.3374233 0.1948057 0.2699387 ) 8 O tau( 8) = ( 0.3374233 0.1948057 0.4756319 ) 9 Zn tau( 9) = ( 0.5061350 0.6818200 0.0000000 ) 10 O tau( 10) = ( 0.5061350 0.6818200 0.2056933 ) 11 Zn tau( 11) = ( 0.5061350 0.4870143 0.2699387 ) 12 O tau( 12) = ( 0.5061350 0.4870143 0.4756319 ) 13 Zn tau( 13) = ( 0.3374233 -0.1948057 0.0000000 ) 14 O tau( 14) = ( 0.3374233 -0.1948057 0.2056933 ) 15 Zn tau( 15) = ( 0.3374233 -0.3896115 0.2699387 ) 16 O tau( 16) = ( 0.3374233 -0.3896115 0.4756319 ) 17 Zn tau( 17) = ( 0.5061350 0.0974029 0.0000000 ) 18 O tau( 18) = ( 0.5061350 0.0974029 0.2056933 ) 19 Zn tau( 19) = ( 0.5061350 -0.0974029 0.2699387 ) 20 O tau( 20) = ( 0.5061350 -0.0974029 0.4756319 ) 21 Zn tau( 21) = ( 0.6748466 0.3896115 0.0000000 ) 22 O tau( 22) = ( 0.6748466 0.3896115 0.2056933 ) 23 Ti tau( 23) = ( 0.6748466 0.1948057 0.2699387 ) 24 O tau( 24) = ( 0.6748466 0.1948057 0.4756319 ) 25 Zn tau( 25) = ( 0.5061350 -0.4870143 0.0000000 ) 26 O tau( 26) = ( 0.5061350 -0.4870143 0.2056933 ) 27 Zn tau( 27) = ( 0.5061350 -0.6818200 0.2699387 ) 28 O tau( 28) = ( 0.5061350 -0.6818200 0.4756319 ) 29 Zn tau( 29) = ( 0.6748466 -0.1948057 0.0000000 ) 30 O tau( 30) = ( 0.6748466 -0.1948057 0.2056933 ) 31 Zn tau( 31) = ( 0.6748466 -0.3896115 0.2699387 ) 32 O tau( 32) = ( 0.6748466 -0.3896115 0.4756319 ) 33 Zn tau( 33) = ( 0.8435583 0.0974029 0.0000000 ) 34 O tau( 34) = ( 0.8435583 0.0974029 0.2056933 ) 35 Zn tau( 35) = ( 0.8435583 -0.0974029 0.2699387 ) 36 O tau( 36) = ( 0.8435583 -0.0974029 0.4756319 ) number of k points= 12 Methfessel-Paxton smearing, width (Ry)= 0.0300 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.0000000 0.0000000 0.4687500), wk = 0.2500000 k( 3) = ( 0.0000000 0.0000000 -0.9375000), wk = 0.1250000 k( 4) = ( -0.5000000 -0.2886836 0.0000000), wk = 0.1250000 k( 5) = ( -0.5000000 -0.2886836 0.4687500), wk = 0.2500000 k( 6) = ( -0.5000000 -0.2886836 -0.9375000), wk = 0.1250000 k( 7) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 8) = ( -1.0000000 0.0000000 0.4687500), wk = 0.2500000 k( 9) = ( -1.0000000 0.0000000 -0.9375000), wk = 0.1250000 k( 10) = ( 0.5000000 -0.2886836 0.0000000), wk = 0.1250000 k( 11) = ( 0.5000000 -0.2886836 -0.4687500), wk = 0.2500000 k( 12) = ( 0.5000000 -0.2886836 0.9375000), wk = 0.1250000 Dense grid: 160695 G-vectors FFT dimensions: ( 90, 90, 48) Smooth grid: 35255 G-vectors FFT dimensions: ( 54, 54, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.34 Mb ( 452, 194) Atomic wavefunctions 1.27 Mb ( 452, 184) NL pseudopotentials 3.23 Mb ( 452, 468) Each V/rho on FFT grid 0.62 Mb ( 40500) Each G-vector array 0.12 Mb ( 16070) G-vector shells 0.06 Mb ( 7304) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.35 Mb ( 452, 776) Each subspace H/S matrix 9.19 Mb ( 776, 776) Each matrix 1.39 Mb ( 468, 194) Arrays for rho mixing 4.94 Mb ( 40500, 8) Initial potential from superposition of free atoms starting charge 322.99755, renormalised to 324.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 7.50000000 alpha( 1) = 0.00000000 U( 3) = 5.50000000 alpha( 3) = 0.00000000 atom 1 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 3 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 5 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 7 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 9 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 11 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 13 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 15 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 17 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 19 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 21 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 23 Tr[ns(na)] = 2.00000 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 atom 25 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 27 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 29 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 31 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 33 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 35 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 N of occupied +U levels = 172.0000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 553.2 secs per-process dynamical memory: 26.5 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 --- enter write_ns --- LDA+U parameters: U( 1) = 7.50000000 alpha( 1) = 0.00000000 U( 3) = 5.50000000 alpha( 3) = 0.00000000 atom 1 Tr[ns(na)] = 9.68104 eigenvalues: 0.951 0.963 0.970 0.978 0.978 eigenvectors: 0.103 0.790 0.013 0.086 0.009 0.002 0.003 0.101 0.073 0.821 0.251 0.183 0.007 0.504 0.054 0.643 0.007 0.000 0.332 0.017 0.000 0.017 0.879 0.005 0.099 occupations: 0.963 0.000 0.001 -0.006 -0.001 0.000 0.977 0.001 0.001 -0.003 0.001 0.001 0.968 -0.011 0.000 -0.006 0.001 -0.011 0.960 0.000 -0.001 -0.003 0.000 0.000 0.971 atom 3 Tr[ns(na)] = 9.58695 eigenvalues: 0.938 0.946 0.953 0.978 0.978 eigenvectors: 0.822 0.171 0.003 0.004 0.001 0.033 0.287 0.146 0.063 0.470 0.022 0.119 0.265 0.512 0.081 0.064 0.157 0.373 0.371 0.035 0.059 0.265 0.213 0.050 0.413 occupations: 0.940 -0.000 -0.000 0.003 0.003 -0.000 0.964 -0.002 0.003 0.015 -0.000 -0.002 0.967 0.013 0.001 0.003 0.003 0.013 0.961 -0.002 0.003 0.015 0.001 -0.002 0.962 atom 5 Tr[ns(na)] = 9.71343 eigenvalues: 0.962 0.968 0.969 0.978 0.979 eigenvectors: 0.360 0.413 0.107 0.120 0.001 0.063 0.392 0.023 0.371 0.151 0.059 0.051 0.129 0.080 0.680 0.320 0.000 0.459 0.091 0.130 0.198 0.144 0.282 0.337 0.038 occupations: 0.967 0.001 -0.000 0.003 -0.004 0.001 0.973 0.002 0.001 -0.005 -0.000 0.002 0.976 -0.005 0.001 0.003 0.001 -0.005 0.969 0.001 -0.004 -0.005 0.001 0.001 0.971 atom 7 Tr[ns(na)] = 9.75770 eigenvalues: 0.971 0.975 0.977 0.978 0.979 eigenvectors: 0.046 0.433 0.503 0.002 0.015 0.202 0.008 0.094 0.659 0.037 0.047 0.145 0.160 0.064 0.583 0.388 0.261 0.053 0.096 0.202 0.316 0.153 0.190 0.178 0.162 occupations: 0.976 -0.001 0.000 0.000 0.001 -0.001 0.977 -0.000 0.002 0.002 0.000 -0.000 0.977 0.002 0.000 0.000 0.002 0.002 0.974 -0.002 0.001 0.002 0.000 -0.002 0.975 atom 9 Tr[ns(na)] = 9.63361 eigenvalues: 0.938 0.956 0.966 0.978 0.978 eigenvectors: 0.152 0.646 0.083 0.100 0.019 0.192 0.217 0.000 0.551 0.040 0.042 0.027 0.084 0.000 0.847 0.186 0.045 0.631 0.046 0.092 0.427 0.065 0.202 0.303 0.001 occupations: 0.957 -0.001 -0.001 0.008 0.007 -0.001 0.966 -0.005 -0.005 -0.014 -0.001 -0.005 0.975 -0.006 -0.005 0.008 -0.005 -0.006 0.962 -0.006 0.007 -0.014 -0.005 -0.006 0.957 atom 11 Tr[ns(na)] = 9.75672 eigenvalues: 0.970 0.975 0.976 0.978 0.979 eigenvectors: 0.046 0.493 0.437 0.012 0.012 0.001 0.121 0.270 0.009 0.599 0.244 0.020 0.016 0.700 0.020 0.636 0.008 0.059 0.270 0.027 0.073 0.357 0.218 0.009 0.343 occupations: 0.975 -0.000 0.000 -0.001 0.001 -0.000 0.978 0.000 -0.001 0.001 0.000 0.000 0.976 0.003 0.001 -0.001 -0.001 0.003 0.973 -0.001 0.001 0.001 0.001 -0.001 0.976 atom 13 Tr[ns(na)] = 9.69176 eigenvalues: 0.953 0.965 0.972 0.978 0.978 eigenvectors: 0.254 0.638 0.000 0.099 0.008 0.157 0.240 0.009 0.177 0.417 0.039 0.077 0.063 0.354 0.467 0.117 0.004 0.727 0.140 0.012 0.433 0.041 0.202 0.229 0.096 occupations: 0.963 0.000 -0.000 0.004 -0.006 0.000 0.971 0.004 0.003 -0.008 -0.000 0.004 0.976 -0.003 0.003 0.004 0.003 -0.003 0.971 0.003 -0.006 -0.008 0.003 0.003 0.965 atom 15 Tr[ns(na)] = 9.75478 eigenvalues: 0.969 0.975 0.977 0.978 0.979 eigenvectors: 0.040 0.174 0.782 0.003 0.001 0.027 0.289 0.078 0.093 0.512 0.200 0.014 0.012 0.619 0.155 0.709 0.000 0.024 0.266 0.001 0.023 0.523 0.103 0.019 0.331 occupations: 0.976 0.001 0.001 -0.001 -0.000 0.001 0.977 -0.001 0.001 0.001 0.001 -0.001 0.976 0.004 -0.001 -0.001 0.001 0.004 0.972 0.001 -0.000 0.001 -0.001 0.001 0.976 atom 17 Tr[ns(na)] = 9.77689 eigenvalues: 0.976 0.976 0.978 0.979 0.979 eigenvectors: 0.705 0.012 0.179 0.104 0.000 0.227 0.033 0.207 0.340 0.192 0.043 0.185 0.070 0.113 0.589 0.001 0.588 0.140 0.106 0.165 0.023 0.182 0.404 0.337 0.054 occupations: 0.977 -0.001 -0.001 0.000 -0.000 -0.001 0.978 -0.000 0.000 -0.001 -0.001 -0.000 0.978 -0.001 0.000 0.000 0.000 -0.001 0.977 0.001 -0.000 -0.001 0.000 0.001 0.978 atom 19 Tr[ns(na)] = 9.75764 eigenvalues: 0.970 0.975 0.977 0.978 0.979 eigenvectors: 0.044 0.434 0.509 0.011 0.002 0.178 0.091 0.016 0.212 0.503 0.065 0.089 0.226 0.472 0.149 0.029 0.336 0.250 0.150 0.236 0.684 0.050 0.000 0.155 0.110 occupations: 0.976 -0.000 -0.001 0.001 0.001 -0.000 0.977 -0.001 -0.000 0.003 -0.001 -0.001 0.977 0.001 0.001 0.001 -0.000 0.001 0.977 -0.001 0.001 0.003 0.001 -0.001 0.973 atom 21 Tr[ns(na)] = 9.77433 eigenvalues: 0.975 0.976 0.978 0.979 0.979 eigenvectors: 0.377 0.300 0.198 0.124 0.001 0.114 0.131 0.001 0.000 0.754 0.154 0.117 0.118 0.611 0.000 0.054 0.006 0.677 0.262 0.001 0.301 0.446 0.006 0.003 0.244 occupations: 0.977 0.000 0.001 0.000 0.000 0.000 0.978 -0.000 -0.000 -0.001 0.001 -0.000 0.978 -0.001 -0.000 0.000 -0.000 -0.001 0.978 -0.000 0.000 -0.001 -0.000 -0.000 0.977 atom 23 Tr[ns(na)] = 7.44948 eigenvalues: 0.537 0.549 0.711 0.964 0.964 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.141 0.107 0.000 0.543 0.209 0.101 0.146 0.000 0.214 0.539 0.313 0.440 0.000 0.065 0.181 0.445 0.308 0.000 0.177 0.070 occupations: 0.711 0.001 0.000 -0.000 -0.001 0.001 0.859 0.001 -0.000 0.182 0.000 0.001 0.860 0.181 0.002 -0.000 -0.000 0.181 0.648 -0.006 -0.001 0.182 0.002 -0.006 0.646 atom 25 Tr[ns(na)] = 9.74215 eigenvalues: 0.970 0.971 0.973 0.978 0.979 eigenvectors: 0.498 0.032 0.366 0.103 0.002 0.059 0.011 0.344 0.313 0.272 0.000 0.193 0.097 0.185 0.525 0.005 0.705 0.025 0.138 0.127 0.438 0.060 0.168 0.261 0.074 occupations: 0.972 -0.001 -0.000 0.001 0.002 -0.001 0.976 -0.001 0.000 -0.003 -0.000 -0.001 0.977 -0.003 0.000 0.001 0.000 -0.003 0.973 0.001 0.002 -0.003 0.000 0.001 0.973 atom 27 Tr[ns(na)] = 9.74656 eigenvalues: 0.967 0.974 0.976 0.978 0.979 eigenvectors: 0.038 0.124 0.795 0.040 0.002 0.256 0.025 0.121 0.598 0.000 0.024 0.201 0.007 0.001 0.766 0.336 0.406 0.035 0.028 0.195 0.345 0.244 0.042 0.332 0.037 occupations: 0.975 0.001 0.000 0.001 -0.002 0.001 0.975 0.001 -0.003 0.004 0.000 0.001 0.977 0.002 0.000 0.001 -0.003 0.002 0.973 0.002 -0.002 0.004 0.000 0.002 0.973 atom 29 Tr[ns(na)] = 9.73280 eigenvalues: 0.968 0.970 0.972 0.978 0.979 eigenvectors: 0.390 0.087 0.435 0.086 0.002 0.044 0.176 0.000 0.013 0.767 0.057 0.038 0.399 0.492 0.013 0.312 0.121 0.159 0.405 0.003 0.197 0.578 0.006 0.004 0.214 occupations: 0.971 0.000 0.001 -0.003 0.001 0.000 0.977 -0.000 0.000 -0.004 0.001 -0.000 0.975 -0.004 0.000 -0.003 0.000 -0.004 0.973 0.001 0.001 -0.004 0.000 0.001 0.971 atom 31 Tr[ns(na)] = 9.70650 eigenvalues: 0.954 0.968 0.973 0.979 0.979 eigenvectors: 0.982 0.013 0.000 0.000 0.004 0.000 0.316 0.172 0.273 0.239 0.001 0.197 0.238 0.314 0.250 0.008 0.215 0.339 0.185 0.253 0.008 0.259 0.252 0.227 0.254 occupations: 0.955 -0.000 -0.000 0.002 -0.002 -0.000 0.975 0.001 -0.001 0.004 -0.000 0.001 0.975 0.004 -0.001 0.002 -0.001 0.004 0.974 0.001 -0.002 0.004 -0.001 0.001 0.974 atom 33 Tr[ns(na)] = 9.77380 eigenvalues: 0.975 0.976 0.978 0.979 0.979 eigenvectors: 0.351 0.337 0.171 0.141 0.000 0.253 0.020 0.103 0.432 0.193 0.011 0.235 0.035 0.150 0.570 0.209 0.362 0.184 0.072 0.174 0.176 0.047 0.508 0.205 0.064 occupations: 0.976 0.001 -0.000 0.000 0.000 0.001 0.978 0.000 -0.001 -0.001 -0.000 0.000 0.978 -0.001 -0.000 0.000 -0.001 -0.001 0.977 -0.001 0.000 -0.001 -0.000 -0.001 0.978 atom 35 Tr[ns(na)] = 9.74701 eigenvalues: 0.967 0.974 0.976 0.978 0.978 eigenvectors: 0.054 0.532 0.326 0.087 0.001 0.202 0.115 0.000 0.284 0.398 0.066 0.010 0.299 0.295 0.331 0.041 0.306 0.352 0.106 0.195 0.637 0.037 0.023 0.228 0.075 occupations: 0.974 0.000 -0.000 0.002 -0.002 0.000 0.976 0.001 -0.000 0.004 -0.000 0.001 0.977 0.002 -0.002 0.002 -0.000 0.002 0.976 0.001 -0.002 0.004 -0.002 0.001 0.971 N of occupied +U levels = 172.7831438 --- exit write_ns --- Modify starting ns matrices according to input values --- enter write_ns --- LDA+U parameters: U( 1) = 7.50000000 alpha( 1) = 0.00000000 U( 3) = 5.50000000 alpha( 3) = 0.00000000 atom 1 Tr[ns(na)] = 9.68104 eigenvalues: 0.951 0.963 0.970 0.978 0.978 eigenvectors: 0.103 0.790 0.013 0.086 0.009 0.002 0.003 0.101 0.073 0.821 0.251 0.183 0.007 0.504 0.054 0.643 0.007 0.000 0.332 0.017 0.000 0.017 0.879 0.005 0.099 occupations: 0.963 0.000 0.001 -0.006 -0.001 0.000 0.977 0.001 0.001 -0.003 0.001 0.001 0.968 -0.011 0.000 -0.006 0.001 -0.011 0.960 0.000 -0.001 -0.003 0.000 0.000 0.971 atom 3 Tr[ns(na)] = 9.58695 eigenvalues: 0.938 0.946 0.953 0.978 0.978 eigenvectors: 0.822 0.171 0.003 0.004 0.001 0.033 0.287 0.146 0.063 0.470 0.022 0.119 0.265 0.512 0.081 0.064 0.157 0.373 0.371 0.035 0.059 0.265 0.213 0.050 0.413 occupations: 0.940 -0.000 -0.000 0.003 0.003 -0.000 0.964 -0.002 0.003 0.015 -0.000 -0.002 0.967 0.013 0.001 0.003 0.003 0.013 0.961 -0.002 0.003 0.015 0.001 -0.002 0.962 atom 5 Tr[ns(na)] = 9.71343 eigenvalues: 0.962 0.968 0.969 0.978 0.979 eigenvectors: 0.360 0.413 0.107 0.120 0.001 0.063 0.392 0.023 0.371 0.151 0.059 0.051 0.129 0.080 0.680 0.320 0.000 0.459 0.091 0.130 0.198 0.144 0.282 0.337 0.038 occupations: 0.967 0.001 -0.000 0.003 -0.004 0.001 0.973 0.002 0.001 -0.005 -0.000 0.002 0.976 -0.005 0.001 0.003 0.001 -0.005 0.969 0.001 -0.004 -0.005 0.001 0.001 0.971 atom 7 Tr[ns(na)] = 9.75770 eigenvalues: 0.971 0.975 0.977 0.978 0.979 eigenvectors: 0.046 0.433 0.503 0.002 0.015 0.202 0.008 0.094 0.659 0.037 0.047 0.145 0.160 0.064 0.583 0.388 0.261 0.053 0.096 0.202 0.316 0.153 0.190 0.178 0.162 occupations: 0.976 -0.001 0.000 0.000 0.001 -0.001 0.977 -0.000 0.002 0.002 0.000 -0.000 0.977 0.002 0.000 0.000 0.002 0.002 0.974 -0.002 0.001 0.002 0.000 -0.002 0.975 atom 9 Tr[ns(na)] = 9.63361 eigenvalues: 0.938 0.956 0.966 0.978 0.978 eigenvectors: 0.152 0.646 0.083 0.100 0.019 0.192 0.217 0.000 0.551 0.040 0.042 0.027 0.084 0.000 0.847 0.186 0.045 0.631 0.046 0.092 0.427 0.065 0.202 0.303 0.001 occupations: 0.957 -0.001 -0.001 0.008 0.007 -0.001 0.966 -0.005 -0.005 -0.014 -0.001 -0.005 0.975 -0.006 -0.005 0.008 -0.005 -0.006 0.962 -0.006 0.007 -0.014 -0.005 -0.006 0.957 atom 11 Tr[ns(na)] = 9.75672 eigenvalues: 0.970 0.975 0.976 0.978 0.979 eigenvectors: 0.046 0.493 0.437 0.012 0.012 0.001 0.121 0.270 0.009 0.599 0.244 0.020 0.016 0.700 0.020 0.636 0.008 0.059 0.270 0.027 0.073 0.357 0.218 0.009 0.343 occupations: 0.975 -0.000 0.000 -0.001 0.001 -0.000 0.978 0.000 -0.001 0.001 0.000 0.000 0.976 0.003 0.001 -0.001 -0.001 0.003 0.973 -0.001 0.001 0.001 0.001 -0.001 0.976 atom 13 Tr[ns(na)] = 9.69176 eigenvalues: 0.953 0.965 0.972 0.978 0.978 eigenvectors: 0.254 0.638 0.000 0.099 0.008 0.157 0.240 0.009 0.177 0.417 0.039 0.077 0.063 0.354 0.467 0.117 0.004 0.727 0.140 0.012 0.433 0.041 0.202 0.229 0.096 occupations: 0.963 0.000 -0.000 0.004 -0.006 0.000 0.971 0.004 0.003 -0.008 -0.000 0.004 0.976 -0.003 0.003 0.004 0.003 -0.003 0.971 0.003 -0.006 -0.008 0.003 0.003 0.965 atom 15 Tr[ns(na)] = 9.75478 eigenvalues: 0.969 0.975 0.977 0.978 0.979 eigenvectors: 0.040 0.174 0.782 0.003 0.001 0.027 0.289 0.078 0.093 0.512 0.200 0.014 0.012 0.619 0.155 0.709 0.000 0.024 0.266 0.001 0.023 0.523 0.103 0.019 0.331 occupations: 0.976 0.001 0.001 -0.001 -0.000 0.001 0.977 -0.001 0.001 0.001 0.001 -0.001 0.976 0.004 -0.001 -0.001 0.001 0.004 0.972 0.001 -0.000 0.001 -0.001 0.001 0.976 atom 17 Tr[ns(na)] = 9.77689 eigenvalues: 0.976 0.976 0.978 0.979 0.979 eigenvectors: 0.705 0.012 0.179 0.104 0.000 0.227 0.033 0.207 0.340 0.192 0.043 0.185 0.070 0.113 0.589 0.001 0.588 0.140 0.106 0.165 0.023 0.182 0.404 0.337 0.054 occupations: 0.977 -0.001 -0.001 0.000 -0.000 -0.001 0.978 -0.000 0.000 -0.001 -0.001 -0.000 0.978 -0.001 0.000 0.000 0.000 -0.001 0.977 0.001 -0.000 -0.001 0.000 0.001 0.978 atom 19 Tr[ns(na)] = 9.75764 eigenvalues: 0.970 0.975 0.977 0.978 0.979 eigenvectors: 0.044 0.434 0.509 0.011 0.002 0.178 0.091 0.016 0.212 0.503 0.065 0.089 0.226 0.472 0.149 0.029 0.336 0.250 0.150 0.236 0.684 0.050 0.000 0.155 0.110 occupations: 0.976 -0.000 -0.001 0.001 0.001 -0.000 0.977 -0.001 -0.000 0.003 -0.001 -0.001 0.977 0.001 0.001 0.001 -0.000 0.001 0.977 -0.001 0.001 0.003 0.001 -0.001 0.973 atom 21 Tr[ns(na)] = 9.77433 eigenvalues: 0.975 0.976 0.978 0.979 0.979 eigenvectors: 0.377 0.300 0.198 0.124 0.001 0.114 0.131 0.001 0.000 0.754 0.154 0.117 0.118 0.611 0.000 0.054 0.006 0.677 0.262 0.001 0.301 0.446 0.006 0.003 0.244 occupations: 0.977 0.000 0.001 0.000 0.000 0.000 0.978 -0.000 -0.000 -0.001 0.001 -0.000 0.978 -0.001 -0.000 0.000 -0.000 -0.001 0.978 -0.000 0.000 -0.001 -0.000 -0.000 0.977 atom 23 Tr[ns(na)] = 7.59433 eigenvalues: 0.537 0.549 0.711 1.000 1.000 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.141 0.107 0.000 0.752 0.000 0.101 0.146 0.000 0.000 0.753 0.313 0.440 0.000 0.000 0.247 0.445 0.308 0.000 0.248 0.000 occupations: 0.711 0.001 0.000 -0.000 -0.001 0.001 0.887 0.001 -0.000 0.198 0.000 0.001 0.888 0.197 0.003 -0.000 -0.000 0.197 0.656 -0.007 -0.001 0.198 0.003 -0.007 0.655 atom 25 Tr[ns(na)] = 9.74215 eigenvalues: 0.970 0.971 0.973 0.978 0.979 eigenvectors: 0.498 0.032 0.366 0.103 0.002 0.059 0.011 0.344 0.313 0.272 0.000 0.193 0.097 0.185 0.525 0.005 0.705 0.025 0.138 0.127 0.438 0.060 0.168 0.261 0.074 occupations: 0.972 -0.001 -0.000 0.001 0.002 -0.001 0.976 -0.001 0.000 -0.003 -0.000 -0.001 0.977 -0.003 0.000 0.001 0.000 -0.003 0.973 0.001 0.002 -0.003 0.000 0.001 0.973 atom 27 Tr[ns(na)] = 9.74656 eigenvalues: 0.967 0.974 0.976 0.978 0.979 eigenvectors: 0.038 0.124 0.795 0.040 0.002 0.256 0.025 0.121 0.598 0.000 0.024 0.201 0.007 0.001 0.766 0.336 0.406 0.035 0.028 0.195 0.345 0.244 0.042 0.332 0.037 occupations: 0.975 0.001 0.000 0.001 -0.002 0.001 0.975 0.001 -0.003 0.004 0.000 0.001 0.977 0.002 0.000 0.001 -0.003 0.002 0.973 0.002 -0.002 0.004 0.000 0.002 0.973 atom 29 Tr[ns(na)] = 9.73280 eigenvalues: 0.968 0.970 0.972 0.978 0.979 eigenvectors: 0.390 0.087 0.435 0.086 0.002 0.044 0.176 0.000 0.013 0.767 0.057 0.038 0.399 0.492 0.013 0.312 0.121 0.159 0.405 0.003 0.197 0.578 0.006 0.004 0.214 occupations: 0.971 0.000 0.001 -0.003 0.001 0.000 0.977 -0.000 0.000 -0.004 0.001 -0.000 0.975 -0.004 0.000 -0.003 0.000 -0.004 0.973 0.001 0.001 -0.004 0.000 0.001 0.971 atom 31 Tr[ns(na)] = 9.70650 eigenvalues: 0.954 0.968 0.973 0.979 0.979 eigenvectors: 0.982 0.013 0.000 0.000 0.004 0.000 0.316 0.172 0.273 0.239 0.001 0.197 0.238 0.314 0.250 0.008 0.215 0.339 0.185 0.253 0.008 0.259 0.252 0.227 0.254 occupations: 0.955 -0.000 -0.000 0.002 -0.002 -0.000 0.975 0.001 -0.001 0.004 -0.000 0.001 0.975 0.004 -0.001 0.002 -0.001 0.004 0.974 0.001 -0.002 0.004 -0.001 0.001 0.974 atom 33 Tr[ns(na)] = 9.77380 eigenvalues: 0.975 0.976 0.978 0.979 0.979 eigenvectors: 0.351 0.337 0.171 0.141 0.000 0.253 0.020 0.103 0.432 0.193 0.011 0.235 0.035 0.150 0.570 0.209 0.362 0.184 0.072 0.174 0.176 0.047 0.508 0.205 0.064 occupations: 0.976 0.001 -0.000 0.000 0.000 0.001 0.978 0.000 -0.001 -0.001 -0.000 0.000 0.978 -0.001 -0.000 0.000 -0.001 -0.001 0.977 -0.001 0.000 -0.001 -0.000 -0.001 0.978 atom 35 Tr[ns(na)] = 9.74701 eigenvalues: 0.967 0.974 0.976 0.978 0.978 eigenvectors: 0.054 0.532 0.326 0.087 0.001 0.202 0.115 0.000 0.284 0.398 0.066 0.010 0.299 0.295 0.331 0.041 0.306 0.352 0.106 0.195 0.637 0.037 0.023 0.228 0.075 occupations: 0.974 0.000 -0.000 0.002 -0.002 0.000 0.976 0.001 -0.000 0.004 -0.000 0.001 0.977 0.002 -0.002 0.002 -0.000 0.002 0.976 0.001 -0.002 0.004 -0.002 0.001 0.971 N of occupied +U levels = 172.9279983 --- exit write_ns --- total cpu time spent up to now is 1705.1 secs total energy = -2835.67675310 Ry Harris-Foulkes estimate = -2849.36704276 Ry estimated scf accuracy < 30.03377268 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.27E-03, avg # of iterations = 2.8 total cpu time spent up to now is 2904.6 secs total energy = -2844.08948203 Ry Harris-Foulkes estimate = -2851.90730554 Ry estimated scf accuracy < 31.93673434 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.27E-03, avg # of iterations = 1.3 total cpu time spent up to now is 3997.7 secs total energy = -2847.28411474 Ry Harris-Foulkes estimate = -2848.04248916 Ry estimated scf accuracy < 5.17239027 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 3.0 total cpu time spent up to now is 5127.5 secs total energy = -2846.51043973 Ry Harris-Foulkes estimate = -2847.38682306 Ry estimated scf accuracy < 2.91752078 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-04, avg # of iterations = 2.9 total cpu time spent up to now is 6342.6 secs total energy = -2846.59669014 Ry Harris-Foulkes estimate = -2847.32339256 Ry estimated scf accuracy < 3.15136258 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-04, avg # of iterations = 1.9 total cpu time spent up to now is 7455.6 secs total energy = -2847.03759414 Ry Harris-Foulkes estimate = -2847.02173541 Ry estimated scf accuracy < 0.73816225 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8833.6 secs total energy = -2846.95392599 Ry Harris-Foulkes estimate = -2847.05647973 Ry estimated scf accuracy < 0.51960353 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10335.1 secs total energy = -2847.03599912 Ry Harris-Foulkes estimate = -2847.04785726 Ry estimated scf accuracy < 0.46358705 Ry iteration # 9 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.0 total cpu time spent up to now is 11803.6 secs total energy = -2847.01263111 Ry Harris-Foulkes estimate = -2847.03741267 Ry estimated scf accuracy < 0.28164276 Ry iteration # 10 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.69E-05, avg # of iterations = 1.0 total cpu time spent up to now is 13254.7 secs total energy = -2847.02422431 Ry Harris-Foulkes estimate = -2847.02394180 Ry estimated scf accuracy < 0.00467119 Ry iteration # 11 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 1.0 total cpu time spent up to now is 14729.7 secs total energy = -2847.02327915 Ry Harris-Foulkes estimate = -2847.02429639 Ry estimated scf accuracy < 0.00605315 Ry iteration # 12 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 1.0 total cpu time spent up to now is 16147.9 secs total energy = -2847.02312237 Ry Harris-Foulkes estimate = -2847.02435762 Ry estimated scf accuracy < 0.00638792 Ry iteration # 13 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 1.0 total cpu time spent up to now is 17590.4 secs total energy = -2847.02398707 Ry Harris-Foulkes estimate = -2847.02450860 Ry estimated scf accuracy < 0.00838502 Ry iteration # 14 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 1.0 total cpu time spent up to now is 19051.4 secs total energy = -2847.02426905 Ry Harris-Foulkes estimate = -2847.02424999 Ry estimated scf accuracy < 0.00043620 Ry iteration # 15 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 20570.3 secs total energy = -2847.02430393 Ry Harris-Foulkes estimate = -2847.02429355 Ry estimated scf accuracy < 0.00001899 Ry iteration # 16 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 1.0 total cpu time spent up to now is 22105.8 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 1) = 7.50000000 alpha( 1) = 0.00000000 U( 3) = 5.50000000 alpha( 3) = 0.00000000 atom 1 Tr[ns(na)] = 9.78612 eigenvalues: 0.978 0.978 0.978 0.979 0.979 eigenvectors: 0.387 0.601 0.010 0.000 0.001 0.142 0.123 0.063 0.569 0.103 0.043 0.020 0.202 0.124 0.610 0.147 0.036 0.551 0.030 0.236 0.280 0.220 0.173 0.277 0.050 occupations: 0.978 -0.000 0.000 0.000 -0.000 -0.000 0.979 0.000 0.000 -0.001 0.000 0.000 0.979 -0.001 0.000 0.000 0.000 -0.001 0.979 0.000 -0.000 -0.001 0.000 0.000 0.978 atom 3 Tr[ns(na)] = 9.78716 eigenvalues: 0.978 0.978 0.978 0.979 0.980 eigenvectors: 0.176 0.806 0.017 0.000 0.001 0.234 0.082 0.090 0.319 0.276 0.082 0.006 0.265 0.307 0.339 0.176 0.007 0.464 0.147 0.207 0.332 0.099 0.165 0.227 0.177 occupations: 0.978 -0.000 -0.000 0.000 0.000 -0.000 0.979 -0.000 0.000 0.001 -0.000 -0.000 0.979 0.001 0.000 0.000 0.000 0.001 0.979 -0.000 0.000 0.001 0.000 -0.000 0.979 atom 5 Tr[ns(na)] = 9.78612 eigenvalues: 0.978 0.978 0.978 0.979 0.979 eigenvectors: 0.366 0.633 0.001 0.000 0.000 0.142 0.079 0.096 0.597 0.086 0.053 0.030 0.190 0.092 0.634 0.169 0.077 0.481 0.028 0.246 0.271 0.181 0.232 0.282 0.034 occupations: 0.978 -0.000 0.000 0.000 -0.000 -0.000 0.979 0.000 0.000 -0.001 0.000 0.000 0.979 -0.001 0.000 0.000 0.000 -0.001 0.979 0.000 -0.000 -0.001 0.000 0.000 0.978 atom 7 Tr[ns(na)] = 9.78798 eigenvalues: 0.978 0.978 0.979 0.980 0.980 eigenvectors: 0.204 0.790 0.002 0.001 0.002 0.279 0.044 0.048 0.483 0.146 0.006 0.008 0.348 0.209 0.429 0.061 0.022 0.559 0.082 0.275 0.449 0.135 0.043 0.225 0.148 occupations: 0.978 -0.000 0.000 0.000 0.000 -0.000 0.979 0.000 0.000 0.001 0.000 0.000 0.979 0.001 -0.000 0.000 0.000 0.001 0.979 -0.000 0.000 0.001 -0.000 -0.000 0.979 atom 9 Tr[ns(na)] = 9.78415 eigenvalues: 0.978 0.978 0.978 0.979 0.979 eigenvectors: 0.523 0.002 0.472 0.000 0.002 0.000 0.347 0.000 0.639 0.013 0.096 0.000 0.147 0.014 0.743 0.380 0.000 0.379 0.005 0.235 0.001 0.650 0.001 0.341 0.007 occupations: 0.978 0.000 0.000 0.000 -0.000 0.000 0.979 0.000 0.000 -0.001 0.000 0.000 0.979 -0.001 0.000 0.000 0.000 -0.001 0.978 0.000 -0.000 -0.001 0.000 0.000 0.978 atom 11 Tr[ns(na)] = 9.78803 eigenvalues: 0.978 0.978 0.978 0.980 0.980 eigenvectors: 0.222 0.753 0.022 0.000 0.003 0.036 0.002 0.380 0.099 0.483 0.246 0.063 0.004 0.604 0.083 0.485 0.181 0.019 0.244 0.071 0.011 0.001 0.576 0.053 0.359 occupations: 0.978 -0.000 0.000 -0.000 -0.000 -0.000 0.979 0.000 -0.000 0.001 0.000 0.000 0.979 0.001 -0.000 -0.000 -0.000 0.001 0.979 -0.000 -0.000 0.001 -0.000 -0.000 0.979 atom 13 Tr[ns(na)] = 9.78792 eigenvalues: 0.978 0.978 0.978 0.980 0.980 eigenvectors: 0.997 0.003 0.001 0.000 0.000 0.000 0.184 0.106 0.548 0.161 0.001 0.111 0.192 0.158 0.538 0.001 0.257 0.438 0.070 0.234 0.001 0.445 0.264 0.224 0.066 occupations: 0.978 0.000 0.000 0.000 0.000 0.000 0.979 -0.000 -0.000 -0.001 0.000 -0.000 0.979 -0.001 -0.000 0.000 -0.000 -0.001 0.979 -0.000 0.000 -0.001 -0.000 -0.000 0.979 atom 15 Tr[ns(na)] = 9.78584 eigenvalues: 0.977 0.978 0.978 0.979 0.980 eigenvectors: 0.001 0.941 0.047 0.000 0.010 0.152 0.003 0.300 0.167 0.379 0.209 0.015 0.045 0.563 0.167 0.542 0.006 0.179 0.155 0.118 0.096 0.035 0.429 0.114 0.325 occupations: 0.978 0.000 0.000 0.000 0.000 0.000 0.979 -0.000 0.000 0.001 0.000 -0.000 0.979 0.001 0.000 0.000 0.000 0.001 0.978 -0.000 0.000 0.001 0.000 -0.000 0.979 atom 17 Tr[ns(na)] = 9.78672 eigenvalues: 0.978 0.978 0.978 0.979 0.980 eigenvectors: 0.976 0.000 0.004 0.019 0.000 0.018 0.081 0.263 0.498 0.140 0.005 0.191 0.109 0.108 0.586 0.001 0.513 0.186 0.074 0.226 0.001 0.215 0.437 0.300 0.047 occupations: 0.978 -0.000 -0.000 0.000 0.000 -0.000 0.979 -0.000 0.000 -0.001 -0.000 -0.000 0.979 -0.001 0.000 0.000 0.000 -0.001 0.979 0.000 0.000 -0.001 0.000 0.000 0.979 atom 19 Tr[ns(na)] = 9.78790 eigenvalues: 0.978 0.978 0.979 0.980 0.980 eigenvectors: 0.218 0.759 0.019 0.001 0.003 0.117 0.052 0.128 0.662 0.041 0.163 0.007 0.269 0.046 0.515 0.180 0.033 0.350 0.017 0.420 0.322 0.149 0.234 0.274 0.021 occupations: 0.978 -0.000 -0.000 0.000 0.000 -0.000 0.979 -0.000 0.000 0.001 -0.000 -0.000 0.979 0.001 0.000 0.000 0.000 0.001 0.979 -0.000 0.000 0.001 0.000 -0.000 0.979 atom 21 Tr[ns(na)] = 9.78494 eigenvalues: 0.977 0.978 0.978 0.979 0.979 eigenvectors: 0.706 0.268 0.013 0.012 0.001 0.057 0.187 0.055 0.025 0.676 0.069 0.019 0.259 0.631 0.022 0.051 0.113 0.502 0.312 0.022 0.117 0.413 0.171 0.020 0.280 occupations: 0.978 0.000 0.000 0.000 0.000 0.000 0.979 -0.000 -0.000 -0.001 0.000 -0.000 0.979 -0.001 -0.000 0.000 -0.000 -0.001 0.979 -0.000 0.000 -0.001 -0.000 -0.000 0.978 atom 23 Tr[ns(na)] = 2.52648 eigenvalues: 0.203 0.204 0.206 0.324 0.327 eigenvectors: 0.985 0.011 0.004 0.000 0.000 0.000 0.091 0.189 0.620 0.100 0.004 0.190 0.077 0.109 0.620 0.011 0.496 0.222 0.035 0.236 0.000 0.212 0.509 0.235 0.044 occupations: 0.203 0.000 0.000 -0.000 0.000 0.000 0.291 0.001 -0.002 0.053 0.000 0.001 0.293 0.054 -0.001 -0.000 -0.002 0.054 0.238 -0.001 0.000 0.053 -0.001 -0.001 0.239 atom 25 Tr[ns(na)] = 9.78800 eigenvalues: 0.978 0.978 0.979 0.980 0.980 eigenvectors: 0.978 0.018 0.003 0.001 0.000 0.006 0.239 0.041 0.676 0.039 0.005 0.032 0.273 0.043 0.647 0.005 0.088 0.598 0.015 0.294 0.006 0.624 0.085 0.265 0.020 occupations: 0.978 0.000 0.000 0.000 0.000 0.000 0.979 -0.000 -0.000 -0.001 0.000 -0.000 0.979 -0.000 -0.000 0.000 -0.000 -0.000 0.979 -0.000 0.000 -0.001 -0.000 -0.000 0.979 atom 27 Tr[ns(na)] = 9.78434 eigenvalues: 0.977 0.978 0.978 0.979 0.979 eigenvectors: 0.026 0.399 0.564 0.002 0.010 0.383 0.030 0.009 0.524 0.053 0.004 0.140 0.164 0.111 0.581 0.050 0.385 0.261 0.021 0.282 0.537 0.045 0.003 0.341 0.074 occupations: 0.978 0.000 -0.000 0.000 -0.000 0.000 0.979 -0.000 -0.000 0.001 -0.000 -0.000 0.979 0.001 0.000 0.000 -0.000 0.001 0.978 0.000 -0.000 0.001 0.000 0.000 0.978 atom 29 Tr[ns(na)] = 9.78797 eigenvalues: 0.978 0.978 0.978 0.980 0.980 eigenvectors: 0.997 0.001 0.002 0.000 0.000 0.000 0.019 0.287 0.292 0.401 0.002 0.266 0.019 0.416 0.297 0.001 0.669 0.044 0.165 0.121 0.000 0.045 0.648 0.126 0.181 occupations: 0.978 -0.000 -0.000 0.000 -0.000 -0.000 0.979 0.000 0.000 -0.000 -0.000 0.000 0.979 -0.001 0.000 0.000 0.000 -0.001 0.979 0.000 -0.000 -0.000 0.000 0.000 0.979 atom 31 Tr[ns(na)] = 9.78699 eigenvalues: 0.978 0.978 0.978 0.979 0.980 eigenvectors: 0.164 0.835 0.000 0.000 0.001 0.234 0.054 0.130 0.278 0.304 0.093 0.023 0.245 0.338 0.300 0.197 0.028 0.415 0.172 0.189 0.313 0.060 0.210 0.211 0.206 occupations: 0.978 0.000 -0.000 0.000 -0.000 0.000 0.979 0.000 -0.000 0.001 -0.000 0.000 0.979 0.001 -0.000 0.000 -0.000 0.001 0.979 0.000 -0.000 0.001 -0.000 0.000 0.979 atom 33 Tr[ns(na)] = 9.78506 eigenvalues: 0.977 0.978 0.978 0.979 0.979 eigenvectors: 0.690 0.287 0.003 0.019 0.001 0.114 0.102 0.161 0.491 0.131 0.008 0.097 0.183 0.115 0.597 0.096 0.210 0.413 0.063 0.218 0.092 0.304 0.239 0.312 0.053 occupations: 0.978 0.000 -0.000 0.000 0.000 0.000 0.979 -0.000 -0.000 -0.001 -0.000 -0.000 0.979 -0.001 -0.000 0.000 -0.000 -0.001 0.978 -0.000 0.000 -0.001 -0.000 -0.000 0.979 atom 35 Tr[ns(na)] = 9.78632 eigenvalues: 0.977 0.978 0.978 0.979 0.980 eigenvectors: 0.095 0.850 0.053 0.001 0.001 0.185 0.050 0.098 0.483 0.183 0.132 0.002 0.270 0.151 0.446 0.206 0.001 0.393 0.107 0.293 0.383 0.097 0.186 0.258 0.076 occupations: 0.978 0.000 -0.000 0.000 -0.000 0.000 0.979 0.000 -0.000 0.001 -0.000 0.000 0.979 0.001 -0.000 0.000 -0.000 0.001 0.979 0.000 -0.000 0.001 -0.000 0.000 0.978 N of occupied +U levels = 168.8980463 --- exit write_ns --- k = 0.0000 0.0000 0.0000 ( 4365 PWs) bands (ev): -50.4928 -26.7242 -26.7230 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4.1702 4.3700 4.4803 4.5497 4.8041 4.8187 4.8590 4.8867 4.9569 5.0569 5.0674 5.1035 5.1676 5.2404 5.2794 5.4751 5.7368 5.7938 5.9869 6.0188 6.1004 6.1180 6.1794 6.2402 6.2836 6.3140 6.3856 6.4040 6.4237 6.8218 6.8226 6.8394 8.0128 9.7999 9.8012 10.6499 10.9545 10.9672 11.3298 11.4278 11.5285 11.5850 11.6717 11.7843 12.4994 14.5794 14.6307 14.6784 14.7601 14.8012 14.8234 14.9669 15.0008 15.0563 15.1497 15.1637 15.2159 15.2496 15.2550 15.3096 15.4367 15.4660 15.5485 15.5708 15.6530 k = 0.0000 0.0000 0.4688 ( 4394 PWs) bands (ev): -50.4933 -26.7239 -26.7225 -26.6892 -11.3721 -11.1258 -11.0815 -10.8847 -10.8682 -10.6607 -10.6143 -10.5158 -10.4529 -10.3698 -10.3367 -10.2916 -10.2738 -10.2668 -10.2248 -10.0719 -10.0175 -10.0060 -1.6861 -1.6782 -1.6260 -1.5964 -1.5751 -1.5327 -1.5229 -1.4763 -1.4499 -1.4362 -1.4144 -1.4052 -1.3779 -1.3635 -1.3452 -1.3295 -1.2990 -1.2683 -1.2533 -1.2391 -1.2317 -1.2126 -1.1896 -1.1761 -1.1639 -1.1212 -1.1123 -1.0944 -1.0773 -1.0577 -1.0278 -1.0187 -1.0088 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15.6109 15.6859 15.8217 15.8365 15.8900 15.9977 k = 0.0000 0.0000-0.9375 ( 4454 PWs) bands (ev): -50.4938 -26.7292 -26.7278 -26.6937 -11.2837 -11.1858 -11.0527 -10.8652 -10.8559 -10.6160 -10.5609 -10.5472 -10.3952 -10.3414 -10.3266 -10.3024 -10.2657 -10.2575 -10.2362 -10.0783 -10.0089 -9.9995 -1.7190 -1.7032 -1.6795 -1.6011 -1.5762 -1.5472 -1.5186 -1.5024 -1.4866 -1.4625 -1.4468 -1.4388 -1.4051 -1.3940 -1.3753 -1.3694 -1.3632 -1.3590 -1.3441 -1.2775 -1.2769 -1.2498 -1.2223 -1.2128 -1.1972 -1.1550 -1.1368 -1.1276 -1.1094 -1.0978 -1.0841 -1.0727 -1.0566 -1.0524 -1.0223 -1.0063 -0.9850 -0.9796 -0.9617 -0.9458 -0.9303 -0.9139 -0.8924 -0.8851 -0.8765 -0.8714 -0.8422 -0.8200 -0.8086 -0.7491 -0.7322 -0.7202 -0.7133 -0.6855 -0.6801 -0.6496 -0.6401 -0.6129 -0.5514 -0.5197 -0.5103 -0.4935 -0.4778 -0.4677 -0.4598 -0.4342 -0.4150 -0.4048 -0.3777 -0.3742 -0.3648 -0.3202 -0.3092 -0.3013 -0.2903 -0.2556 -0.2337 -0.2306 -0.2163 -0.1986 -0.1773 0.0362 0.0539 0.1750 0.1929 2.3444 2.3946 2.6219 2.7804 2.8486 2.9140 3.0726 3.0812 3.1637 3.3325 3.3442 3.3672 3.4134 3.4772 3.4937 3.5625 3.8884 3.9267 3.9514 4.0711 4.1049 4.3719 4.6780 4.7450 4.7624 5.0816 5.1080 5.2977 5.3557 5.3651 5.4403 5.5190 5.5422 5.5903 5.6424 5.6759 5.6859 5.7102 5.7477 5.7663 5.7731 5.8025 5.8183 5.8422 5.8553 5.8715 5.9075 5.9178 5.9429 5.9669 6.4535 6.5124 6.5355 6.5831 9.7550 9.7601 10.5382 10.6847 10.8503 10.8701 11.3619 12.3180 12.3870 12.4098 12.4844 12.4915 12.5559 12.5927 12.6171 12.6890 12.7564 12.7965 12.9145 15.0519 15.1371 15.1519 15.3723 15.4051 15.4467 15.4721 15.5099 15.6417 15.8343 15.9180 15.9759 16.0158 16.0705 k =-0.5000-0.2887 0.0000 ( 4392 PWs) bands (ev): -50.4930 -26.7267 -26.7239 -26.6856 -11.4217 -11.1122 -11.1004 -10.9283 -10.8584 -10.6943 -10.6420 -10.5332 -10.4954 -10.3928 -10.3632 -10.3043 -10.2676 -10.2472 -10.2336 -10.0731 -10.0250 -10.0113 -1.6674 -1.6286 -1.6167 -1.5711 -1.5537 -1.5200 -1.4847 -1.4573 -1.4427 -1.4289 -1.3940 -1.3667 -1.3558 -1.3305 -1.3155 -1.2994 -1.2718 -1.2607 -1.2320 -1.2225 -1.1950 -1.1774 -1.1573 -1.1230 -1.1005 -1.0835 -1.0802 -1.0627 -1.0557 -1.0488 -1.0085 -0.9801 -0.9664 -0.9410 -0.9147 -0.9091 -0.8739 -0.8720 -0.8527 -0.8473 -0.8256 -0.8241 -0.8151 -0.7954 -0.7702 -0.7612 -0.7429 -0.7347 -0.7067 -0.6947 -0.6718 -0.6525 -0.6461 -0.6111 -0.6029 -0.5984 -0.5834 -0.5685 -0.5541 -0.5278 -0.5184 -0.5086 -0.4959 -0.4757 -0.4711 -0.4313 -0.4263 -0.3911 -0.3481 -0.3454 -0.3262 -0.3000 -0.2802 -0.2382 -0.2228 -0.1490 -0.1223 -0.0758 -0.0039 0.0097 0.1570 0.1737 0.1842 0.2275 0.2790 2.1622 2.3127 2.4464 2.4875 2.7008 2.7225 2.8029 2.8127 2.9301 3.0518 3.2102 3.3035 3.3793 3.3899 3.6169 3.7947 3.8412 3.8941 3.9931 4.0502 4.1601 4.2245 4.2790 4.2960 4.3749 4.4455 4.4762 4.6562 4.6654 4.7950 4.9444 5.0268 5.2334 5.3475 5.3663 5.4349 5.4539 5.6086 5.6391 5.6811 5.7902 5.8182 5.8344 5.8910 5.9402 6.0325 6.1357 6.1836 6.2188 6.3468 6.5257 6.6673 6.7547 6.7604 9.4183 9.4787 9.8253 9.8273 10.6784 10.8424 10.9658 11.0166 11.3029 12.8936 12.9607 13.0413 13.1103 13.2764 13.4864 13.6558 14.2254 14.5418 14.7729 14.9832 15.0324 15.0899 15.1684 15.2447 15.2649 15.3110 15.3429 15.4069 15.4703 15.5887 15.6408 15.6732 15.7291 k =-0.5000-0.2887 0.4688 ( 4412 PWs) bands (ev): -50.4933 -26.7264 -26.7247 -26.6899 -11.3666 -11.1253 -11.0823 -10.9054 -10.8515 -10.6460 -10.6257 -10.5203 -10.4610 -10.3741 -10.3387 -10.2942 -10.2703 -10.2447 -10.2375 -10.0755 -10.0163 -10.0039 -1.6839 -1.6529 -1.6186 -1.5882 -1.5588 -1.5256 -1.5015 -1.4744 -1.4522 -1.4334 -1.4206 -1.4103 -1.3717 -1.3608 -1.3468 -1.3249 -1.3228 -1.2910 -1.2740 -1.2484 -1.2276 -1.2120 -1.1947 -1.1751 -1.1569 -1.1411 -1.1327 -1.1175 -1.1094 -1.1061 -1.0822 -1.0617 -1.0531 -1.0360 -0.9822 -0.9645 -0.9487 -0.9112 -0.9038 -0.8829 -0.8596 -0.8556 -0.8392 -0.8210 -0.7921 -0.7838 -0.7816 -0.7570 -0.7356 -0.7261 -0.7007 -0.6797 -0.6614 -0.6489 -0.6397 -0.6195 -0.5890 -0.5786 -0.5431 -0.5329 -0.5193 -0.4861 -0.4792 -0.4734 -0.4402 -0.4245 -0.3987 -0.3911 -0.3763 -0.3658 -0.3387 -0.3285 -0.3013 -0.2819 -0.2362 -0.1890 -0.1512 -0.1328 -0.0734 -0.0484 -0.0065 0.0390 0.0759 0.0920 0.1586 2.2133 2.3316 2.4809 2.6542 2.6837 2.7989 2.9345 2.9917 3.0604 3.1182 3.2011 3.2565 3.3252 3.3486 3.7616 3.8512 4.0140 4.0732 4.2198 4.2619 4.3404 4.4683 4.4880 4.6201 4.7411 4.7641 4.7860 4.8600 4.9254 5.0181 5.0539 5.0685 5.2122 5.2949 5.3948 5.4579 5.4795 5.5377 5.5947 5.6408 5.6887 5.7395 5.8906 5.9531 5.9614 6.0339 6.0559 6.0734 6.2435 6.2849 6.4711 6.5320 6.5439 6.6513 9.7620 9.8067 9.9825 10.1413 10.8197 10.9238 11.0114 11.3639 11.5079 12.6793 12.8013 12.8676 13.0288 13.1206 13.1910 13.2734 13.7793 13.8069 13.9822 14.4685 14.5176 14.5423 14.6348 15.3281 15.5171 15.5378 15.5682 15.6396 15.7450 15.8501 15.8792 15.9465 15.9969 k =-0.5000-0.2887-0.9375 ( 4420 PWs) bands (ev): -50.4936 -26.7274 -26.7233 -26.6932 -11.2815 -11.1824 -11.0527 -10.8662 -10.8577 -10.6098 -10.5672 -10.5437 -10.4007 -10.3515 -10.3354 -10.2835 -10.2768 -10.2509 -10.2287 -10.0802 -10.0080 -9.9971 -1.7049 -1.6821 -1.6563 -1.5943 -1.5742 -1.5219 -1.5112 -1.4897 -1.4755 -1.4606 -1.4493 -1.4345 -1.4202 -1.3765 -1.3681 -1.3584 -1.3479 -1.3265 -1.3109 -1.2977 -1.2877 -1.2614 -1.2266 -1.2218 -1.2098 -1.2037 -1.1752 -1.1548 -1.1472 -1.1302 -1.1196 -1.1020 -1.0845 -1.0560 -1.0407 -1.0155 -1.0019 -0.9746 -0.9660 -0.9388 -0.9308 -0.9139 -0.8927 -0.8770 -0.8642 -0.8525 -0.8399 -0.8332 -0.8048 -0.7619 -0.7347 -0.7114 -0.6706 -0.6546 -0.6239 -0.6026 -0.5932 -0.5639 -0.5369 -0.5188 -0.5035 -0.4738 -0.4511 -0.4383 -0.4252 -0.4095 -0.3792 -0.3745 -0.3682 -0.3493 -0.3458 -0.3176 -0.3047 -0.2972 -0.2766 -0.2542 -0.2416 -0.1515 -0.0958 -0.0620 -0.0568 -0.0426 -0.0216 -0.0025 0.0404 2.1685 2.2719 2.5477 2.6577 2.7319 2.8124 2.8647 2.9646 3.0091 3.0447 3.1976 3.3821 3.6936 3.7238 3.8856 4.0183 4.1961 4.2976 4.4109 4.4411 4.6143 4.6661 4.7230 4.7457 4.8438 4.8729 4.8841 5.0367 5.0933 5.1545 5.3354 5.3487 5.4445 5.4790 5.5295 5.5540 5.6030 5.6403 5.7537 5.7777 5.7954 5.8339 5.8843 5.8855 5.9105 5.9428 5.9552 5.9947 6.0436 6.0764 6.0856 6.2473 6.3327 6.4322 9.7664 9.7940 10.7349 10.8823 11.0133 11.2821 11.4254 11.5792 11.6410 12.3160 12.4127 12.5054 12.5720 12.9808 13.1567 13.3336 13.5156 13.5566 13.6400 13.6693 13.7400 13.7739 13.8395 15.5004 15.6330 15.6569 15.7375 15.7861 15.9162 16.0247 16.1569 16.1674 16.2172 k =-1.0000 0.0000 0.0000 ( 4392 PWs) bands (ev): -50.4930 -26.7256 -26.7250 -26.6856 -11.4212 -11.1226 -11.0953 -10.9042 -10.8769 -10.7060 -10.6335 -10.5262 -10.4962 -10.4049 -10.3400 -10.3203 -10.2668 -10.2470 -10.2325 -10.0760 -10.0265 -10.0076 -1.6565 -1.6446 -1.6112 -1.5743 -1.5547 -1.5164 -1.4867 -1.4767 -1.4350 -1.4050 -1.3920 -1.3545 -1.3502 -1.3369 -1.3116 -1.2990 -1.2649 -1.2579 -1.2454 -1.2223 -1.1955 -1.1653 -1.1448 -1.1204 -1.1164 -1.0994 -1.0793 -1.0596 -1.0560 -1.0294 -1.0107 -0.9965 -0.9518 -0.9316 -0.9194 -0.9121 -0.9012 -0.8758 -0.8541 -0.8518 -0.8376 -0.8266 -0.8209 -0.7931 -0.7861 -0.7603 -0.7437 -0.7297 -0.7081 -0.6967 -0.6732 -0.6552 -0.6491 -0.6276 -0.6109 -0.6025 -0.5854 -0.5705 -0.5467 -0.5256 -0.5167 -0.5022 -0.4961 -0.4742 -0.4693 -0.4339 -0.4204 -0.3870 -0.3604 -0.3417 -0.3101 -0.3078 -0.2733 -0.2165 -0.2143 -0.1651 -0.1139 -0.0684 -0.0053 0.0196 0.1151 0.1817 0.2043 0.2326 0.2895 2.1837 2.3290 2.4021 2.4859 2.6779 2.7088 2.8063 2.8753 2.9196 3.0667 3.2428 3.3094 3.3417 3.4137 3.5759 3.7608 3.8328 3.9064 4.0064 4.0317 4.1725 4.2010 4.2864 4.3040 4.3603 4.4268 4.4739 4.6431 4.6985 4.7856 4.9685 5.0008 5.2584 5.3080 5.4035 5.4605 5.5080 5.5883 5.6379 5.6619 5.7957 5.8346 5.8519 5.8795 5.9231 5.9846 6.1622 6.2097 6.2377 6.3163 6.4870 6.6498 6.7689 6.7769 9.4251 9.4817 9.8222 9.8284 10.6727 10.8797 10.9575 11.0078 11.2959 12.8381 12.9817 13.0467 13.1122 13.2534 13.4886 13.6687 14.2123 14.6212 14.7996 14.9734 15.0160 15.1028 15.1447 15.1803 15.2877 15.3152 15.3467 15.4242 15.4640 15.5328 15.6273 15.6443 15.7369 k =-1.0000 0.0000 0.4688 ( 4412 PWs) bands (ev): -50.4933 -26.7272 -26.7239 -26.6899 -11.3661 -11.1228 -11.0900 -10.8869 -10.8634 -10.6654 -10.6112 -10.5157 -10.4571 -10.3813 -10.3269 -10.3074 -10.2667 -10.2452 -10.2361 -10.0783 -10.0178 -10.0006 -1.6897 -1.6531 -1.5981 -1.5867 -1.5579 -1.5384 -1.5262 -1.4659 -1.4465 -1.4281 -1.4165 -1.3949 -1.3739 -1.3519 -1.3438 -1.3240 -1.3177 -1.2825 -1.2729 -1.2582 -1.2394 -1.2161 -1.1953 -1.1809 -1.1554 -1.1491 -1.1275 -1.1152 -1.1050 -1.0933 -1.0725 -1.0600 -1.0504 -1.0251 -0.9871 -0.9684 -0.9585 -0.9285 -0.9130 -0.8995 -0.8818 -0.8515 -0.8359 -0.8171 -0.8079 -0.7848 -0.7720 -0.7524 -0.7382 -0.7189 -0.7078 -0.6832 -0.6639 -0.6494 -0.6386 -0.6228 -0.5915 -0.5802 -0.5626 -0.5293 -0.5208 -0.5011 -0.4928 -0.4583 -0.4370 -0.4265 -0.4012 -0.3932 -0.3819 -0.3585 -0.3315 -0.3095 -0.2898 -0.2664 -0.2264 -0.1913 -0.1534 -0.1348 -0.0702 -0.0527 -0.0352 0.0539 0.0745 0.1125 0.1666 2.2254 2.3437 2.5184 2.6138 2.6824 2.8189 2.9046 3.0282 3.0595 3.1259 3.1815 3.2384 3.3092 3.3764 3.7550 3.8471 4.0170 4.0644 4.1923 4.2424 4.3306 4.4522 4.5127 4.5801 4.7188 4.7509 4.8098 4.8526 4.9356 5.0203 5.0698 5.0786 5.2272 5.3030 5.4174 5.4451 5.5123 5.5701 5.6045 5.6467 5.6773 5.7374 5.8461 5.9622 5.9934 6.0119 6.0703 6.0874 6.2521 6.2729 6.4206 6.5272 6.5541 6.6521 9.7653 9.8083 9.9869 10.1444 10.8420 10.9097 11.0156 11.3596 11.5017 12.6695 12.8087 12.8393 13.0077 13.0876 13.1988 13.3050 13.8059 13.8377 13.9970 14.4495 14.4801 14.5383 14.6368 15.2864 15.4868 15.5539 15.5825 15.7047 15.7394 15.7794 15.8543 15.9763 16.0613 k =-1.0000 0.0000-0.9375 ( 4420 PWs) bands (ev): -50.4936 -26.7262 -26.7246 -26.6931 -11.2814 -11.1799 -11.0588 -10.8640 -10.8538 -10.6258 -10.5567 -10.5435 -10.3828 -10.3555 -10.3343 -10.3138 -10.2573 -10.2507 -10.2294 -10.0826 -10.0094 -9.9943 -1.7249 -1.6679 -1.6435 -1.5845 -1.5680 -1.5422 -1.5328 -1.4970 -1.4742 -1.4395 -1.4351 -1.4211 -1.4077 -1.3769 -1.3744 -1.3550 -1.3441 -1.3331 -1.3196 -1.2971 -1.2830 -1.2617 -1.2337 -1.2253 -1.2020 -1.1930 -1.1839 -1.1546 -1.1313 -1.1213 -1.1124 -1.1003 -1.0780 -1.0702 -1.0469 -1.0273 -0.9892 -0.9769 -0.9699 -0.9371 -0.9296 -0.9104 -0.9033 -0.8797 -0.8694 -0.8636 -0.8572 -0.8318 -0.8219 -0.7619 -0.7384 -0.7181 -0.6804 -0.6547 -0.6327 -0.6170 -0.5925 -0.5737 -0.5400 -0.5195 -0.5150 -0.4541 -0.4339 -0.4242 -0.4178 -0.3947 -0.3873 -0.3852 -0.3683 -0.3467 -0.3445 -0.3202 -0.3142 -0.3116 -0.2638 -0.2478 -0.2375 -0.1534 -0.0913 -0.0761 -0.0593 -0.0297 -0.0186 -0.0002 0.0567 2.1764 2.2979 2.6070 2.6473 2.7513 2.8059 2.8334 2.9467 2.9862 3.0628 3.2170 3.3890 3.6517 3.6982 3.8796 3.9746 4.2005 4.2887 4.4187 4.4413 4.5936 4.6568 4.7225 4.7774 4.8236 4.8631 4.9011 5.0306 5.1015 5.1849 5.3102 5.3313 5.4590 5.5077 5.5312 5.5811 5.5993 5.6769 5.7527 5.7617 5.8241 5.8358 5.8513 5.8878 5.9184 5.9542 5.9941 6.0303 6.0444 6.0810 6.0903 6.1595 6.3543 6.3822 9.7633 9.7980 10.7508 10.8676 11.0245 11.2825 11.4240 11.5917 11.6407 12.3206 12.4150 12.5099 12.5654 13.0116 13.1687 13.2903 13.4885 13.5394 13.6043 13.6670 13.7337 13.7487 13.8620 15.5268 15.5856 15.6155 15.7881 15.8432 15.9679 16.0195 16.1415 16.1790 16.2261 k = 0.5000-0.2887 0.0000 ( 4392 PWs) bands (ev): -50.4930 -26.7267 -26.7239 -26.6856 -11.4201 -11.1232 -11.0965 -10.9186 -10.8612 -10.6927 -10.6472 -10.5275 -10.5007 -10.4014 -10.3336 -10.3144 -10.2810 -10.2510 -10.2235 -10.0796 -10.0263 -10.0056 -1.6655 -1.6301 -1.6088 -1.5827 -1.5668 -1.5153 -1.4844 -1.4736 -1.4261 -1.4103 -1.3947 -1.3691 -1.3474 -1.3320 -1.3185 -1.2945 -1.2691 -1.2641 -1.2346 -1.2130 -1.2011 -1.1979 -1.1402 -1.1120 -1.0991 -1.0908 -1.0705 -1.0640 -1.0476 -1.0423 -1.0140 -1.0048 -0.9566 -0.9294 -0.9243 -0.9139 -0.8935 -0.8793 -0.8573 -0.8457 -0.8264 -0.8234 -0.8063 -0.7900 -0.7711 -0.7598 -0.7421 -0.7322 -0.7108 -0.6934 -0.6687 -0.6651 -0.6493 -0.6354 -0.6187 -0.5905 -0.5832 -0.5450 -0.5384 -0.5340 -0.5093 -0.5031 -0.5019 -0.4935 -0.4791 -0.4420 -0.4099 -0.3997 -0.3459 -0.3362 -0.3075 -0.3044 -0.2605 -0.2192 -0.2135 -0.1733 -0.1325 -0.0799 -0.0268 0.0525 0.0992 0.1798 0.2002 0.2232 0.2986 2.2052 2.2972 2.3504 2.4877 2.6973 2.7230 2.8432 2.8829 2.9569 3.0708 3.1860 3.2950 3.3297 3.4281 3.5830 3.7501 3.7940 3.8727 3.9778 4.0183 4.2074 4.2730 4.3116 4.3740 4.4035 4.4427 4.4620 4.6219 4.7263 4.7507 4.9357 4.9564 5.1915 5.3410 5.4005 5.4693 5.5025 5.5910 5.6403 5.6510 5.7876 5.8191 5.8437 5.8694 5.9660 6.0403 6.1818 6.2002 6.2383 6.3410 6.4273 6.6358 6.7711 6.7801 9.4204 9.4788 9.8238 9.8274 10.6686 10.8822 10.9654 11.0053 11.2858 12.9079 12.9814 13.0021 13.1405 13.2183 13.5430 13.6541 14.2158 14.5744 14.7978 14.9782 15.0284 15.0700 15.1500 15.1721 15.2601 15.2720 15.3801 15.4046 15.4783 15.5395 15.6636 15.6862 15.7417 k = 0.5000-0.2887-0.4688 ( 4412 PWs) bands (ev): -50.4933 -26.7264 -26.7247 -26.6899 -11.3652 -11.1224 -11.0910 -10.8985 -10.8535 -10.6477 -10.6259 -10.5194 -10.4566 -10.3893 -10.3107 -10.3010 -10.2719 -10.2616 -10.2266 -10.0818 -10.0172 -9.9989 -1.6890 -1.6471 -1.6109 -1.5830 -1.5683 -1.5419 -1.5146 -1.4599 -1.4506 -1.4365 -1.4110 -1.4041 -1.3889 -1.3597 -1.3421 -1.3261 -1.3075 -1.2879 -1.2667 -1.2451 -1.2323 -1.2068 -1.1976 -1.1758 -1.1580 -1.1500 -1.1367 -1.1253 -1.1104 -1.0992 -1.0821 -1.0633 -1.0455 -1.0211 -0.9775 -0.9684 -0.9522 -0.9296 -0.8954 -0.8851 -0.8689 -0.8514 -0.8391 -0.8226 -0.8003 -0.7814 -0.7705 -0.7553 -0.7485 -0.7238 -0.6995 -0.6816 -0.6647 -0.6528 -0.6434 -0.6160 -0.5913 -0.5790 -0.5501 -0.5335 -0.5145 -0.5090 -0.4869 -0.4618 -0.4386 -0.4231 -0.4037 -0.3988 -0.3765 -0.3668 -0.3215 -0.3023 -0.2957 -0.2530 -0.2176 -0.1994 -0.1476 -0.1299 -0.0909 -0.0710 -0.0502 0.0550 0.0624 0.1182 0.1698 2.1902 2.3486 2.5237 2.5980 2.7178 2.8103 2.8975 2.9697 3.0717 3.1178 3.1837 3.2632 3.3277 3.3837 3.7745 3.8441 4.0261 4.0546 4.1783 4.2252 4.3995 4.4467 4.5339 4.5886 4.6995 4.7595 4.8363 4.8765 4.9635 4.9909 5.0119 5.0884 5.2365 5.3046 5.3855 5.4111 5.4915 5.5696 5.6126 5.6342 5.7074 5.7347 5.8378 5.9735 5.9923 6.0458 6.0767 6.0962 6.2306 6.2722 6.3937 6.5237 6.5382 6.6723 9.7651 9.8083 9.9746 10.1503 10.8401 10.9146 11.0142 11.3624 11.4900 12.6678 12.8098 12.9056 12.9892 13.0733 13.1903 13.3520 13.7882 13.8105 13.9826 14.4243 14.4795 14.5577 14.6629 15.3669 15.4590 15.5211 15.6223 15.6782 15.7192 15.7841 15.8557 15.9363 16.0225 k = 0.5000-0.2887 0.9375 ( 4420 PWs) bands (ev): -50.4936 -26.7274 -26.7234 -26.6932 -11.2810 -11.1794 -11.0586 -10.8645 -10.8573 -10.6130 -10.5634 -10.5449 -10.3904 -10.3684 -10.3262 -10.2896 -10.2570 -10.2551 -10.2382 -10.0851 -10.0085 -9.9934 -1.7179 -1.6675 -1.6512 -1.6041 -1.5624 -1.5528 -1.5065 -1.4962 -1.4730 -1.4577 -1.4267 -1.4178 -1.4123 -1.3996 -1.3745 -1.3608 -1.3467 -1.3278 -1.3167 -1.2981 -1.2842 -1.2583 -1.2441 -1.2227 -1.2052 -1.1752 -1.1709 -1.1521 -1.1414 -1.1240 -1.1093 -1.1066 -1.0943 -1.0665 -1.0541 -1.0106 -0.9870 -0.9774 -0.9767 -0.9452 -0.9250 -0.9103 -0.8877 -0.8801 -0.8658 -0.8500 -0.8443 -0.8267 -0.8053 -0.7662 -0.7343 -0.7262 -0.7099 -0.6671 -0.6098 -0.6001 -0.5827 -0.5785 -0.5413 -0.5312 -0.5040 -0.4489 -0.4436 -0.4242 -0.4072 -0.3910 -0.3869 -0.3717 -0.3596 -0.3559 -0.3485 -0.3312 -0.3037 -0.2956 -0.2633 -0.2431 -0.2270 -0.1808 -0.1165 -0.1023 -0.0584 -0.0409 -0.0131 0.0040 0.0712 2.1413 2.2991 2.5765 2.6341 2.7491 2.8023 2.8554 2.9293 2.9621 3.0752 3.2439 3.4072 3.6863 3.7123 3.9193 3.9957 4.1711 4.2731 4.4243 4.4465 4.6001 4.6436 4.7237 4.7640 4.8129 4.8737 4.8906 5.0447 5.1002 5.2158 5.3029 5.3127 5.4481 5.4986 5.5572 5.6045 5.6385 5.6580 5.7711 5.7732 5.8044 5.8280 5.8557 5.8831 5.9084 5.9436 5.9620 5.9784 6.0451 6.0704 6.0903 6.1205 6.3787 6.4255 9.7633 9.7987 10.7472 10.8740 11.0212 11.2712 11.4351 11.5976 11.6452 12.3127 12.4059 12.5022 12.5304 12.9995 13.1676 13.3239 13.4964 13.5457 13.5852 13.6210 13.7705 13.8090 13.9305 15.5514 15.6491 15.6708 15.7577 15.7925 15.8911 15.9539 16.0125 16.0817 16.2470 the Fermi energy is 9.6606 ev ! total energy = -2847.02431005 Ry Harris-Foulkes estimate = -2847.02430524 Ry estimated scf accuracy < 0.00000672 Ry The total energy is the sum of the following terms: one-electron contribution = -1497.46957655 Ry hartree contribution = 1060.17373341 Ry xc contribution = -459.76577536 Ry ewald contribution = -1951.30514410 Ry Hubbard energy = 1.35319915 Ry smearing contrib. (-TS) = -0.01074660 Ry convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.03928761 -0.01949513 0.01964530 atom 2 type 2 force = 0.03524884 -0.01125452 -0.00179307 atom 3 type 1 force = 0.03470621 0.01342612 0.00565704 atom 4 type 2 force = 0.04079087 0.01634278 -0.01960255 atom 5 type 1 force = 0.02824141 -0.01455913 0.01715987 atom 6 type 2 force = 0.04065857 -0.02250199 -0.00165998 atom 7 type 1 force = -0.02238672 0.00479668 0.00026564 atom 8 type 2 force = 0.01477387 -0.00883517 -0.01118064 atom 9 type 1 force = 0.00369673 -0.03493688 0.02601768 atom 10 type 2 force = -0.00336569 -0.03769169 -0.00999818 atom 11 type 1 force = -0.02010422 0.01229760 0.00228554 atom 12 type 2 force = 0.00877328 -0.01719186 -0.01165861 atom 13 type 1 force = 0.00046439 0.00621499 0.01076576 atom 14 type 2 force = 0.00548741 0.00236073 0.00685128 atom 15 type 1 force = 0.05079257 0.03602951 0.00569674 atom 16 type 2 force = 0.02811999 0.01112193 -0.01995241 atom 17 type 1 force = -0.02990180 -0.01657342 0.00042509 atom 18 type 2 force = 0.03671014 0.02257984 0.01498809 atom 19 type 1 force = -0.00585861 -0.02751627 -0.00183198 atom 20 type 2 force = 0.00279072 0.01049317 -0.01080765 atom 21 type 1 force = -0.03469894 0.01592122 0.00940840 atom 22 type 2 force = -0.03267845 -0.05803530 0.00568826 atom 23 type 3 force = -0.00444450 -0.00530414 -0.01403742 atom 24 type 2 force = -0.00276263 -0.00508535 -0.03278978 atom 25 type 1 force = 0.00707622 0.01044522 0.01240684 atom 26 type 2 force = -0.00909123 0.00353904 0.00625029 atom 27 type 1 force = 0.02663306 0.03980568 0.01371129 atom 28 type 2 force = -0.01204030 0.03806411 -0.02888180 atom 29 type 1 force = -0.00389905 -0.00367090 0.01044915 atom 30 type 2 force = -0.00321374 0.01436252 0.00663991 atom 31 type 1 force = -0.02986619 0.01633543 0.00471904 atom 32 type 2 force = -0.03759034 0.02003914 -0.01944158 atom 33 type 1 force = -0.00925865 -0.03258306 0.01145631 atom 34 type 2 force = -0.07116703 0.00645163 0.00529944 atom 35 type 1 force = -0.02821189 -0.01327754 0.00795682 atom 36 type 2 force = -0.04371189 0.02788498 -0.02010814 Total force = 0.230472 Total SCF correction = 0.005834 Writing output data file M1331-4.save init_run : 98.07s CPU 521.49s WALL ( 1 calls) electrons : 4270.57s CPU 21554.45s WALL ( 1 calls) forces : 330.19s CPU 1641.95s WALL ( 1 calls) Called by init_run: wfcinit : 91.87s CPU 487.94s WALL ( 1 calls) potinit : 1.41s CPU 7.49s WALL ( 1 calls) Called by electrons: c_bands : 3506.01s CPU 17659.82s WALL ( 16 calls) sum_band : 720.21s CPU 3674.44s WALL ( 16 calls) v_of_rho : 6.42s CPU 32.40s WALL ( 17 calls) newd : 21.72s CPU 102.90s WALL ( 17 calls) mix_rho : 8.47s CPU 45.48s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.66s CPU 2.74s WALL ( 432 calls) cegterg : 3502.81s CPU 17643.43s WALL ( 192 calls) Called by *egterg: h_psi : 2735.33s CPU 13898.14s WALL ( 493 calls) s_psi : 55.13s CPU 252.56s WALL ( 517 calls) g_psi : 0.21s CPU 0.89s WALL ( 289 calls) cdiaghg : 250.51s CPU 1167.82s WALL ( 481 calls) Called by h_psi: add_vuspsi : 52.48s CPU 237.47s WALL ( 493 calls) General routines calbec : 539.36s CPU 2703.65s WALL ( 5306 calls) fft : 9.05s CPU 46.23s WALL ( 270 calls) ffts : 0.58s CPU 3.11s WALL ( 33 calls) fftw : 2960.35s CPU 15124.10s WALL ( 195648 calls) interpolate : 1.69s CPU 8.66s WALL ( 33 calls) davcio : 0.01s CPU 3.29s WALL ( 1248 calls) Parallel routines fft_scatter : 2958.54s CPU 15095.39s WALL ( 195951 calls) EXX routines PWSCF : 1h18m CPU 6h35m WALL This run was terminated on: 19:22:53 22Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=