Program PWSCF v.5.1 starts on 14Nov2014 at 22: 5:29 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 48 processor cores Number of MPI processes: 24 Threads/MPI process: 2 K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 12 Reading input from tio2.in 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 WARNING: atomic wfc # 4 for atom type 1 has zero norm Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Message from routine setup: no reason to have ecutrho>4*ecutwfc Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 818 369 91 58652 17683 2207 Max 819 370 92 58655 17709 2210 Sum 9825 4429 1101 703843 212395 26511 Generating pointlists ... new r_m : 0.0870 (alat units) 1.5303 (a.u.) for type 1 new r_m : 0.0870 (alat units) 1.5303 (a.u.) for type 2 bravais-lattice index = 6 lattice parameter (alat) = 17.5800 a.u. unit-cell volume = 5210.4498 (a.u.)^3 number of atoms/cell = 72 number of atomic types = 2 number of electrons = 577.00 number of Kohn-Sham states= 850 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) nstep = 50 celldm(1)= 17.580000 celldm(2)= 0.000000 celldm(3)= 0.959000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.959000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.042753 ) PseudoPot. # 1 for Ti read from file: ./ti.optgga2.fhi.UPF MD5 check sum: 81c221b3aa5c187cd94600649df4e8e5 Pseudo is Norm-conserving, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1124 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 PseudoPot. # 2 for O read from file: ./o.optgga1.fhi.UPF MD5 check sum: a9aa05f021394f62511abb90f5712ca8 Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1098 points, 1 beta functions with: l(1) = 1 atomic species valence mass pseudopotential Ti 12.00 43.00000 Ti( 1.00) O 6.00 16.00000 O ( 1.00) Starting magnetic structure atomic species magnetization Ti 0.900 O 0.000 8 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ti tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.0000000 0.0000000 ) 3 Ti tau( 3) = ( 0.0000000 0.5000000 0.0000000 ) 4 Ti tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 Ti tau( 5) = ( 0.0000000 0.0000000 0.3196667 ) 6 Ti tau( 6) = ( 0.5000000 0.0000000 0.3196667 ) 7 Ti tau( 7) = ( 0.0000000 0.5000000 0.3196667 ) 8 Ti tau( 8) = ( 0.5000000 0.5000000 0.3196667 ) 9 Ti tau( 9) = ( 0.0000000 0.0000000 0.6393334 ) 10 Ti tau( 10) = ( 0.5000000 0.0000000 0.6393334 ) 11 Ti tau( 11) = ( 0.0000000 0.5000000 0.6393334 ) 12 Ti tau( 12) = ( 0.5000000 0.5000000 0.6393334 ) 13 Ti tau( 13) = ( 0.2500000 0.2500000 0.1598333 ) 14 Ti tau( 14) = ( 0.7500000 0.2500000 0.1598333 ) 15 Ti tau( 15) = ( 0.2500000 0.7500000 0.1598333 ) 16 Ti tau( 16) = ( 0.7500000 0.7500000 0.1598333 ) 17 Ti tau( 17) = ( 0.2500000 0.2500000 0.4795000 ) 18 Ti tau( 18) = ( 0.7500000 0.2500000 0.4795000 ) 19 Ti tau( 19) = ( 0.2500000 0.7500000 0.4795000 ) 20 Ti tau( 20) = ( 0.7500000 0.7500000 0.4795000 ) 21 Ti tau( 21) = ( 0.2500000 0.2500000 0.7991666 ) 22 Ti tau( 22) = ( 0.7500000 0.2500000 0.7991666 ) 23 Ti tau( 23) = ( 0.2500000 0.7500000 0.7991666 ) 24 Ti tau( 24) = ( 0.7500000 0.7500000 0.7991666 ) 25 O tau( 25) = ( 0.1525657 0.1525657 0.0000000 ) 26 O tau( 26) = ( 0.6525657 0.1525657 0.0000000 ) 27 O tau( 27) = ( 0.1525657 0.6525657 0.0000000 ) 28 O tau( 28) = ( 0.6525657 0.6525657 0.0000000 ) 29 O tau( 29) = ( 0.1525657 0.1525657 0.3196667 ) 30 O tau( 30) = ( 0.6525657 0.1525657 0.3196667 ) 31 O tau( 31) = ( 0.1525657 0.6525657 0.3196667 ) 32 O tau( 32) = ( 0.6525657 0.6525657 0.3196667 ) 33 O tau( 33) = ( 0.1525657 0.1525657 0.6393334 ) 34 O tau( 34) = ( 0.6525657 0.1525657 0.6393334 ) 35 O tau( 35) = ( 0.1525657 0.6525657 0.6393334 ) 36 O tau( 36) = ( 0.6525657 0.6525657 0.6393334 ) 37 O tau( 37) = ( 0.3474343 0.3474343 0.0000000 ) 38 O tau( 38) = ( 0.8474343 0.3474343 0.0000000 ) 39 O tau( 39) = ( 0.3474343 0.8474343 0.0000000 ) 40 O tau( 40) = ( 0.8474343 0.8474343 0.0000000 ) 41 O tau( 41) = ( 0.3474343 0.3474343 0.3196667 ) 42 O tau( 42) = ( 0.8474343 0.3474343 0.3196667 ) 43 O tau( 43) = ( 0.3474343 0.8474343 0.3196667 ) 44 O tau( 44) = ( 0.8474343 0.8474343 0.3196667 ) 45 O tau( 45) = ( 0.3474343 0.3474343 0.6393334 ) 46 O tau( 46) = ( 0.8474343 0.3474343 0.6393334 ) 47 O tau( 47) = ( 0.3474343 0.8474343 0.6393334 ) 48 O tau( 48) = ( 0.8474343 0.8474343 0.6393334 ) 49 O tau( 49) = ( 0.4025657 0.0974343 0.1598333 ) 50 O tau( 50) = ( 0.9025657 0.0974343 0.1598333 ) 51 O tau( 51) = ( 0.4025657 0.5974343 0.1598333 ) 52 O tau( 52) = ( 0.9025657 0.5974343 0.1598333 ) 53 O tau( 53) = ( 0.4025657 0.0974343 0.4795000 ) 54 O tau( 54) = ( 0.9025657 0.0974343 0.4795000 ) 55 O tau( 55) = ( 0.4025657 0.5974343 0.4795000 ) 56 O tau( 56) = ( 0.9025657 0.5974343 0.4795000 ) 57 O tau( 57) = ( 0.4025657 0.0974343 0.7991666 ) 58 O tau( 58) = ( 0.9025657 0.0974343 0.7991666 ) 59 O tau( 59) = ( 0.4025657 0.5974343 0.7991666 ) 60 O tau( 60) = ( 0.9025657 0.5974343 0.7991666 ) 61 O tau( 61) = ( 0.0974343 0.4025657 0.1598333 ) 62 O tau( 62) = ( 0.5974343 0.4025657 0.1598333 ) 63 O tau( 63) = ( 0.0974343 0.9025657 0.1598333 ) 64 O tau( 64) = ( 0.5974343 0.9025657 0.1598333 ) 65 O tau( 65) = ( 0.0974343 0.4025657 0.4795000 ) 66 O tau( 66) = ( 0.5974343 0.4025657 0.4795000 ) 67 O tau( 67) = ( 0.0974343 0.9025657 0.4795000 ) 68 O tau( 68) = ( 0.5974343 0.9025657 0.4795000 ) 69 O tau( 69) = ( 0.0974343 0.4025657 0.7991666 ) 70 O tau( 70) = ( 0.5974343 0.4025657 0.7991666 ) 71 O tau( 71) = ( 0.0974343 0.9025657 0.7991666 ) 72 O tau( 72) = ( 0.5974343 0.9025657 0.7991666 ) number of k points= 2 gaussian smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 703843 G-vectors FFT dimensions: ( 120, 120, 108) Smooth grid: 212395 G-vectors FFT dimensions: ( 75, 75, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 28.66 Mb ( 2210, 850) NL pseudopotentials 12.14 Mb ( 2210, 360) Each V/rho on FFT grid 3.96 Mb ( 129600, 2) Each G-vector array 0.45 Mb ( 58655) G-vector shells 0.16 Mb ( 20599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 114.65 Mb ( 2210, 3400) Each subspace H/S matrix 44.10 Mb ( 1700, 1700) Each matrix 4.67 Mb ( 360, 850) Arrays for rho mixing 15.82 Mb ( 129600, 8) Initial potential from superposition of free atoms starting charge 527.99993, renormalised to 577.00000 Starting wfc are 408 randomized atomic wfcs + 442 random wfc total cpu time spent up to now is 13.4 secs per-process dynamical memory: 145.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Magnetic moment per site: atom: 1 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 2 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 3 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 4 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 5 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 6 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 7 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 8 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 9 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 10 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 11 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 12 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 13 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 14 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 15 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 16 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 17 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 18 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 19 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 20 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 21 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 22 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 23 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 24 charge: 9.1073 magn: 6.2598 constr: 0.0000 atom: 25 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 26 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 27 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 28 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 29 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 30 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 31 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 32 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 33 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 34 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 35 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 36 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 37 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 38 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 39 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 40 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 41 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 42 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 43 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 44 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 45 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 46 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 47 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 48 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 49 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 50 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 51 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 52 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 53 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 54 charge: 5.5425 magn: -0.0084 constr: 0.0000 atom: 55 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 56 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 57 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 58 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 59 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 60 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 61 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 62 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 63 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 64 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 65 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 66 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 67 charge: 5.5425 magn: -0.0084 constr: 0.0000 atom: 68 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 69 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 70 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 71 charge: 5.5425 magn: -0.0085 constr: 0.0000 atom: 72 charge: 5.5425 magn: -0.0085 constr: 0.0000 total cpu time spent up to now is 457.7 secs total energy = -4283.38031044 Ry Harris-Foulkes estimate = -4309.11152005 Ry estimated scf accuracy < 160.67202659 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 15.02 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 Magnetic moment per site: atom: 1 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 2 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 3 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 4 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 5 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 6 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 7 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 8 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 9 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 10 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 11 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 12 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 13 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 14 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 15 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 16 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 17 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 18 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 19 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 20 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 21 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 22 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 23 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 24 charge: 8.6126 magn: 3.6135 constr: 0.0000 atom: 25 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 26 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 27 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 28 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 29 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 30 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 31 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 32 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 33 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 34 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 35 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 36 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 37 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 38 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 39 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 40 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 41 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 42 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 43 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 44 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 45 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 46 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 47 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 48 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 49 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 50 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 51 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 52 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 53 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 54 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 55 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 56 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 57 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 58 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 59 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 60 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 61 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 62 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 63 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 64 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 65 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 66 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 67 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 68 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 69 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 70 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 71 charge: 5.5475 magn: -0.1083 constr: 0.0000 atom: 72 charge: 5.5475 magn: -0.1083 constr: 0.0000 total cpu time spent up to now is 507.5 secs total energy = -4302.47530272 Ry Harris-Foulkes estimate = -4294.57117364 Ry estimated scf accuracy < 38.68964034 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 25.43 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.71E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 9.0892 magn: 2.9417 constr: 0.0000 atom: 2 charge: 9.0894 magn: 2.9418 constr: 0.0000 atom: 3 charge: 9.0894 magn: 2.9418 constr: 0.0000 atom: 4 charge: 9.0892 magn: 2.9416 constr: 0.0000 atom: 5 charge: 9.0892 magn: 2.9417 constr: 0.0000 atom: 6 charge: 9.0894 magn: 2.9418 constr: 0.0000 atom: 7 charge: 9.0894 magn: 2.9418 constr: 0.0000 atom: 8 charge: 9.0892 magn: 2.9416 constr: 0.0000 atom: 9 charge: 9.0892 magn: 2.9417 constr: 0.0000 atom: 10 charge: 9.0894 magn: 2.9418 constr: 0.0000 atom: 11 charge: 9.0894 magn: 2.9418 constr: 0.0000 atom: 12 charge: 9.0892 magn: 2.9416 constr: 0.0000 atom: 13 charge: 9.0897 magn: 2.9422 constr: 0.0000 atom: 14 charge: 9.0899 magn: 2.9423 constr: 0.0000 atom: 15 charge: 9.0899 magn: 2.9423 constr: 0.0000 atom: 16 charge: 9.0897 magn: 2.9422 constr: 0.0000 atom: 17 charge: 9.0897 magn: 2.9422 constr: 0.0000 atom: 18 charge: 9.0899 magn: 2.9423 constr: 0.0000 atom: 19 charge: 9.0899 magn: 2.9423 constr: 0.0000 atom: 20 charge: 9.0897 magn: 2.9422 constr: 0.0000 atom: 21 charge: 9.0897 magn: 2.9422 constr: 0.0000 atom: 22 charge: 9.0899 magn: 2.9423 constr: 0.0000 atom: 23 charge: 9.0899 magn: 2.9423 constr: 0.0000 atom: 24 charge: 9.0897 magn: 2.9422 constr: 0.0000 atom: 25 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 26 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 27 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 28 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 29 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 30 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 31 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 32 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 33 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 34 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 35 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 36 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 37 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 38 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 39 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 40 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 41 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 42 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 43 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 44 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 45 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 46 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 47 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 48 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 49 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 50 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 51 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 52 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 53 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 54 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 55 charge: 5.2524 magn: -0.2723 constr: 0.0000 atom: 56 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 57 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 58 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 59 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 60 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 61 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 62 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 63 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 64 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 65 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 66 charge: 5.2524 magn: -0.2723 constr: 0.0000 atom: 67 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 68 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 69 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 70 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 71 charge: 5.2523 magn: -0.2723 constr: 0.0000 atom: 72 charge: 5.2523 magn: -0.2723 constr: 0.0000 total cpu time spent up to now is 569.6 secs total energy = -4302.40011861 Ry Harris-Foulkes estimate = -4307.02022078 Ry estimated scf accuracy < 15.60149510 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 50.98 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 8.5001 magn: 1.0047 constr: 0.0000 atom: 2 charge: 8.4999 magn: 1.0045 constr: 0.0000 atom: 3 charge: 8.4999 magn: 1.0045 constr: 0.0000 atom: 4 charge: 8.5001 magn: 1.0047 constr: 0.0000 atom: 5 charge: 8.5001 magn: 1.0047 constr: 0.0000 atom: 6 charge: 8.4999 magn: 1.0045 constr: 0.0000 atom: 7 charge: 8.4999 magn: 1.0045 constr: 0.0000 atom: 8 charge: 8.5001 magn: 1.0047 constr: 0.0000 atom: 9 charge: 8.5001 magn: 1.0047 constr: 0.0000 atom: 10 charge: 8.4999 magn: 1.0045 constr: 0.0000 atom: 11 charge: 8.4999 magn: 1.0045 constr: 0.0000 atom: 12 charge: 8.5001 magn: 1.0047 constr: 0.0000 atom: 13 charge: 8.5000 magn: 1.0046 constr: 0.0000 atom: 14 charge: 8.4998 magn: 1.0045 constr: 0.0000 atom: 15 charge: 8.4998 magn: 1.0045 constr: 0.0000 atom: 16 charge: 8.5000 magn: 1.0046 constr: 0.0000 atom: 17 charge: 8.5000 magn: 1.0046 constr: 0.0000 atom: 18 charge: 8.4998 magn: 1.0045 constr: 0.0000 atom: 19 charge: 8.4998 magn: 1.0045 constr: 0.0000 atom: 20 charge: 8.5000 magn: 1.0046 constr: 0.0000 atom: 21 charge: 8.5000 magn: 1.0046 constr: 0.0000 atom: 22 charge: 8.4998 magn: 1.0045 constr: 0.0000 atom: 23 charge: 8.4998 magn: 1.0045 constr: 0.0000 atom: 24 charge: 8.5000 magn: 1.0046 constr: 0.0000 atom: 25 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 26 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 27 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 28 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 29 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 30 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 31 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 32 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 33 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 34 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 35 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 36 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 37 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 38 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 39 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 40 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 41 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 42 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 43 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 44 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 45 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 46 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 47 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 48 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 49 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 50 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 51 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 52 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 53 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 54 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 55 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 56 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 57 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 58 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 59 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 60 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 61 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 62 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 63 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 64 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 65 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 66 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 67 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 68 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 69 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 70 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 71 charge: 5.4640 magn: -0.2708 constr: 0.0000 atom: 72 charge: 5.4640 magn: -0.2708 constr: 0.0000 total cpu time spent up to now is 632.7 secs total energy = -4305.56424676 Ry Harris-Foulkes estimate = -4321.44774765 Ry estimated scf accuracy < 44.69712750 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 9.77 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap . . . . . . . . . . . the Fermi energy is 10.4657 ev ! total energy = -4313.76920132 Ry Harris-Foulkes estimate = -4313.76920138 Ry estimated scf accuracy < 0.00000026 Ry The total energy is the sum of the following terms: one-electron contribution = -1522.95121706 Ry hartree contribution = 1029.32320693 Ry xc contribution = -682.79678000 Ry ewald contribution = -3137.34432793 Ry smearing contrib. (-TS) = -0.00008326 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.39 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000064 atom 6 type 1 force = 0.00000000 0.00000000 -0.00000053 atom 7 type 1 force = 0.00000000 0.00000000 -0.00000053 atom 8 type 1 force = 0.00000000 0.00000000 -0.00000176 atom 9 type 1 force = 0.00000000 0.00000000 -0.00000064 atom 10 type 1 force = 0.00000000 0.00000000 0.00000053 atom 11 type 1 force = 0.00000000 0.00000000 0.00000053 atom 12 type 1 force = 0.00000000 0.00000000 0.00000176 atom 13 type 1 force = 0.00001605 0.00001605 -0.00000142 atom 14 type 1 force = -0.00001007 0.00001007 0.00000026 atom 15 type 1 force = 0.00001007 -0.00001007 0.00000026 atom 16 type 1 force = -0.00001605 -0.00001605 -0.00000142 atom 17 type 1 force = 0.00001633 0.00001633 0.00000000 atom 18 type 1 force = -0.00000930 0.00000930 0.00000000 atom 19 type 1 force = 0.00000930 -0.00000930 0.00000000 atom 20 type 1 force = -0.00001633 -0.00001633 0.00000000 atom 21 type 1 force = 0.00001605 0.00001605 0.00000142 atom 22 type 1 force = -0.00001007 0.00001007 -0.00000026 atom 23 type 1 force = 0.00001007 -0.00001007 -0.00000026 atom 24 type 1 force = -0.00001605 -0.00001605 0.00000142 atom 25 type 2 force = -0.00101218 -0.00101218 0.00000000 atom 26 type 2 force = -0.00100650 -0.00101014 0.00000000 atom 27 type 2 force = -0.00101014 -0.00100650 0.00000000 atom 28 type 2 force = -0.00100739 -0.00100739 0.00000000 atom 29 type 2 force = -0.00101361 -0.00101361 0.00000032 atom 30 type 2 force = -0.00100550 -0.00100922 0.00000029 atom 31 type 2 force = -0.00100922 -0.00100550 0.00000029 atom 32 type 2 force = -0.00100761 -0.00100761 0.00000039 atom 33 type 2 force = -0.00101361 -0.00101361 -0.00000032 atom 34 type 2 force = -0.00100550 -0.00100922 -0.00000029 atom 35 type 2 force = -0.00100922 -0.00100550 -0.00000029 atom 36 type 2 force = -0.00100761 -0.00100761 -0.00000039 atom 37 type 2 force = 0.00100739 0.00100739 0.00000000 atom 38 type 2 force = 0.00101014 0.00100650 0.00000000 atom 39 type 2 force = 0.00100650 0.00101014 0.00000000 atom 40 type 2 force = 0.00101218 0.00101218 0.00000000 atom 41 type 2 force = 0.00100761 0.00100761 0.00000039 atom 42 type 2 force = 0.00100922 0.00100550 0.00000029 atom 43 type 2 force = 0.00100550 0.00100922 0.00000029 atom 44 type 2 force = 0.00101361 0.00101361 0.00000032 atom 45 type 2 force = 0.00100761 0.00100761 -0.00000039 atom 46 type 2 force = 0.00100922 0.00100550 -0.00000029 atom 47 type 2 force = 0.00100550 0.00100922 -0.00000029 atom 48 type 2 force = 0.00101361 0.00101361 -0.00000032 atom 49 type 2 force = -0.00101350 0.00101064 -0.00000042 atom 50 type 2 force = -0.00101238 0.00101238 0.00000120 atom 51 type 2 force = -0.00101061 0.00101061 0.00000017 atom 52 type 2 force = -0.00101064 0.00101350 -0.00000042 atom 53 type 2 force = -0.00101409 0.00101132 0.00000000 atom 54 type 2 force = -0.00101171 0.00101171 0.00000000 atom 55 type 2 force = -0.00101089 0.00101089 0.00000000 atom 56 type 2 force = -0.00101132 0.00101409 0.00000000 atom 57 type 2 force = -0.00101350 0.00101064 0.00000042 atom 58 type 2 force = -0.00101238 0.00101238 -0.00000120 atom 59 type 2 force = -0.00101061 0.00101061 -0.00000017 atom 60 type 2 force = -0.00101064 0.00101350 0.00000042 atom 61 type 2 force = 0.00101064 -0.00101350 -0.00000042 atom 62 type 2 force = 0.00101061 -0.00101061 0.00000017 atom 63 type 2 force = 0.00101238 -0.00101238 0.00000120 atom 64 type 2 force = 0.00101350 -0.00101064 -0.00000042 atom 65 type 2 force = 0.00101132 -0.00101409 0.00000000 atom 66 type 2 force = 0.00101089 -0.00101089 0.00000000 atom 67 type 2 force = 0.00101171 -0.00101171 0.00000000 atom 68 type 2 force = 0.00101409 -0.00101132 0.00000000 atom 69 type 2 force = 0.00101064 -0.00101350 0.00000042 atom 70 type 2 force = 0.00101061 -0.00101061 -0.00000017 atom 71 type 2 force = 0.00101238 -0.00101238 -0.00000120 atom 72 type 2 force = 0.00101350 -0.00101064 0.00000042 Total force = 0.009900 Total SCF correction = 0.000933 number of scf cycles = 2 number of bfgs steps = 1 energy old = -4313.7689852818 Ry energy new = -4313.7692013199 Ry CASE: energy _new < energy _old new trust radius = 0.0026379435 bohr new conv_thr = 0.0000001014 Ry ATOMIC_POSITIONS (crystal) Ti 0.000000000 0.000000000 0.000000000 Ti 0.500000000 0.000000000 0.000000000 Ti 0.000000000 0.500000000 0.000000000 Ti 0.500000000 0.500000000 0.000000000 Ti 0.000000000 0.000000000 0.333333200 Ti 0.500000000 0.000000000 0.333333369 Ti 0.000000000 0.500000000 0.333333369 Ti 0.500000000 0.500000000 0.333333299 Ti 0.000000000 0.000000000 0.666666830 Ti 0.500000000 0.000000000 0.666666661 Ti 0.000000000 0.500000000 0.666666661 Ti 0.500000000 0.500000000 0.666666731 Ti 0.249999996 0.249999996 0.166666621 Ti 0.750000219 0.249999781 0.166666625 Ti 0.249999781 0.750000219 0.166666625 Ti 0.750000004 0.750000004 0.166666621 Ti 0.250000156 0.250000156 0.500000000 Ti 0.750000198 0.249999802 0.500000000 Ti 0.249999802 0.750000198 0.500000000 Ti 0.749999844 0.749999844 0.500000000 Ti 0.249999996 0.249999996 0.833333359 Ti 0.750000219 0.249999781 0.833333355 Ti 0.249999781 0.750000219 0.833333355 Ti 0.750000004 0.750000004 0.833333359 O 0.152363277 0.152363277 0.000000000 O 0.652366493 0.152366035 0.000000000 O 0.152366035 0.652366493 0.000000000 O 0.652364862 0.652364862 0.000000000 O 0.152363361 0.152363361 0.333333341 O 0.652366456 0.152366016 0.333333311 O 0.152366016 0.652366456 0.333333311 O 0.652364790 0.652364790 0.333333380 O 0.152363361 0.152363361 0.666666689 O 0.652366456 0.152366016 0.666666719 O 0.152366016 0.652366456 0.666666719 O 0.652364790 0.652364790 0.666666650 O 0.347635168 0.347635168 0.000000000 O 0.847633935 0.347633537 0.000000000 O 0.347633537 0.847633935 0.000000000 O 0.847636693 0.847636693 0.000000000 O 0.347635240 0.347635240 0.333333380 O 0.847633954 0.347633574 0.333333311 O 0.347633574 0.847633954 0.333333311 O 0.847636609 0.847636609 0.333333341 O 0.347635240 0.347635240 0.666666650 O 0.847633954 0.347633574 0.666666719 O 0.347633574 0.847633954 0.666666719 O 0.847636609 0.847636609 0.666666689 O 0.402364653 0.097635028 0.166666736 O 0.902366113 0.097633917 0.166666481 O 0.402365498 0.597634472 0.166666743 O 0.902365002 0.597635317 0.166666736 O 0.402364659 0.097635048 0.500000000 O 0.902366090 0.097633940 0.500000000 O 0.402365531 0.597634439 0.500000000 O 0.902364982 0.597635311 0.500000000 O 0.402364653 0.097635028 0.833333244 O 0.902366113 0.097633917 0.833333499 O 0.402365498 0.597634472 0.833333237 O 0.902365002 0.597635317 0.833333244 O 0.097635028 0.402364653 0.166666736 O 0.597634472 0.402365498 0.166666743 O 0.097633917 0.902366113 0.166666481 O 0.597635317 0.902365002 0.166666736 O 0.097635048 0.402364659 0.500000000 O 0.597634439 0.402365531 0.500000000 O 0.097633940 0.902366090 0.500000000 O 0.597635311 0.902364982 0.500000000 O 0.097635028 0.402364653 0.833333244 O 0.597634472 0.402365498 0.833333237 O 0.097633917 0.902366113 0.833333499 O 0.597635317 0.902365002 0.833333244 Writing output data file perfect+electron.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1683.8 secs per-process dynamical memory: 200.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 8.5218 magn: 0.0345 constr: 0.0000 atom: 2 charge: 8.5228 magn: 0.0354 constr: 0.0000 atom: 3 charge: 8.5228 magn: 0.0354 constr: 0.0000 atom: 4 charge: 8.5218 magn: 0.0344 constr: 0.0000 atom: 5 charge: 8.5218 magn: 0.0345 constr: 0.0000 atom: 6 charge: 8.5228 magn: 0.0354 constr: 0.0000 atom: 7 charge: 8.5228 magn: 0.0354 constr: 0.0000 atom: 8 charge: 8.5218 magn: 0.0344 constr: 0.0000 atom: 9 charge: 8.5218 magn: 0.0345 constr: 0.0000 atom: 10 charge: 8.5228 magn: 0.0354 constr: 0.0000 atom: 11 charge: 8.5228 magn: 0.0354 constr: 0.0000 atom: 12 charge: 8.5218 magn: 0.0344 constr: 0.0000 atom: 13 charge: 8.5225 magn: 0.0351 constr: 0.0000 atom: 14 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 15 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 16 charge: 8.5225 magn: 0.0351 constr: 0.0000 atom: 17 charge: 8.5225 magn: 0.0351 constr: 0.0000 atom: 18 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 19 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 20 charge: 8.5225 magn: 0.0351 constr: 0.0000 atom: 21 charge: 8.5225 magn: 0.0351 constr: 0.0000 atom: 22 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 23 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 24 charge: 8.5225 magn: 0.0351 constr: 0.0000 atom: 25 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 26 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 27 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 28 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 29 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 30 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 31 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 32 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 33 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 34 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 35 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 36 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 37 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 38 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 39 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 40 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 41 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 42 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 43 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 44 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 45 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 46 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 47 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 48 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 49 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 50 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 51 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 52 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 53 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 54 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 55 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 56 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 57 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 58 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 59 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 60 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 61 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 62 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 63 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 64 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 65 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 66 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 67 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 68 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 69 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 70 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 71 charge: 5.4599 magn: -0.0036 constr: 0.0000 atom: 72 charge: 5.4599 magn: -0.0036 constr: 0.0000 total cpu time spent up to now is 1796.7 secs total energy = -4313.76930035 Ry Harris-Foulkes estimate = -4313.76934607 Ry estimated scf accuracy < 0.00011737 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap . . . . . . End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 26511 PWs) bands (ev): -47.2208 -47.2129 -47.2128 -47.2125 -47.2124 -47.2123 -47.2123 -47.2045 -47.1864 -47.1864 -47.1824 -47.1824 -47.1823 -47.1823 -47.1823 -47.1823 -47.1822 -47.1822 -47.1821 -47.1821 -47.1820 -47.1820 -47.1786 -47.1786 -24.4351 -24.4351 -24.4351 -24.4351 -24.4350 -24.4350 -24.4350 -24.4350 -24.4304 -24.4304 -24.4232 -24.4232 -24.4232 -24.4232 -24.4178 -24.4178 -24.3231 -24.3231 -24.3121 -24.3121 -24.2637 -24.2636 -24.2636 -24.2636 -24.2299 -24.2299 -24.2299 -24.2299 -24.2241 -24.2241 -24.2241 -24.2241 -24.2151 -24.2151 -24.2150 -24.2150 -24.1877 -24.1877 -24.1877 -24.1877 -24.1876 -24.1876 -24.1876 -24.1876 -24.1791 -24.1790 -24.1790 -24.1790 -24.1790 -24.1790 -24.1790 -24.1790 -24.1634 -24.1634 -24.1567 -24.1567 -24.1529 -24.1529 -24.1529 -24.1529 -24.1501 -24.1501 -24.1501 -24.1501 -24.1172 -24.1027 -24.1027 -24.1024 -24.1024 -24.1023 -24.1023 -24.0879 -9.1495 -8.5109 -8.5109 -8.4527 -8.4527 -8.4526 -8.4526 -8.2715 -8.2715 -8.0596 -8.0596 -8.0596 -8.0596 -8.0595 -8.0595 -8.0595 -8.0595 -8.0242 -7.8661 -7.8661 -7.8660 -7.8660 -7.8032 -7.8032 -7.8032 -7.8032 -7.7098 -7.7098 -7.7098 -7.7097 -7.6554 -7.6554 -7.6159 -7.6159 -7.6159 -7.6158 -7.6158 -7.6158 -7.6158 -7.6158 -7.5564 -7.5564 -7.5564 -7.5563 -7.4727 -7.4726 -7.3514 -7.3514 3.1633 3.3833 3.3833 3.5703 3.9760 3.9760 3.9761 3.9761 4.0341 4.1927 4.1927 4.1927 4.1927 4.2611 4.2611 4.2611 4.2611 4.3193 4.3193 4.3785 4.3785 4.3786 4.3786 4.3786 4.3786 4.3786 4.3786 4.3811 4.3811 4.6384 4.6384 4.6384 4.6384 4.6384 4.6384 4.6385 4.6385 4.8579 4.8579 4.8579 4.8579 5.0002 5.0002 5.0674 5.0674 5.1098 5.1098 5.1267 5.1268 5.1270 5.1270 5.2230 5.2230 5.3592 5.3592 5.3593 5.3593 5.3594 5.3594 5.3594 5.3594 5.5492 5.5492 5.5492 5.5492 5.6265 5.6265 5.6265 5.6265 5.7461 5.7461 5.7758 5.7758 5.7758 5.7758 5.9963 5.9963 6.1674 6.1674 6.1674 6.1674 6.1674 6.1674 6.1675 6.1675 6.2633 6.2633 6.4828 6.4828 6.4828 6.4828 6.6361 6.6361 6.7438 6.7438 6.7438 6.7438 6.8732 6.9721 6.9721 6.9721 6.9721 6.9722 6.9722 6.9722 6.9722 7.1918 7.1918 7.1919 7.1919 7.2208 7.2208 7.2209 7.2209 7.2526 7.2526 7.2526 7.2526 7.5062 7.5063 7.6945 7.6946 7.7670 7.7670 7.7670 7.7670 7.7670 7.7670 7.7670 7.7670 7.7799 7.7799 7.7799 7.7799 7.8352 7.8352 8.0255 8.0255 8.0255 8.0256 8.0800 8.2951 8.2951 8.7222 10.4428 10.4819 10.4819 10.7605 10.8873 10.8873 10.8873 10.8874 10.8874 10.8874 10.8874 10.8874 10.9452 10.9452 11.0215 11.0850 11.0850 11.0940 11.0940 11.1033 11.1034 11.1034 11.1034 11.2774 11.2774 11.5089 11.5089 11.5089 11.5089 11.5387 11.5387 11.5387 11.5387 11.5729 11.5730 11.5730 11.5730 11.6238 11.6238 11.6238 11.6238 11.6841 11.6841 11.7900 11.7900 11.7900 11.7901 11.7901 11.7901 11.7901 11.7901 11.9507 11.9507 11.9508 11.9508 12.1285 12.1285 12.1285 12.1286 12.2708 12.2708 12.2952 12.2952 12.2952 12.2952 12.2952 12.2952 12.2952 12.2952 12.3721 12.3722 12.7930 13.0769 13.4057 13.4057 13.4057 13.4057 13.4057 13.4057 13.4057 13.4058 13.7116 13.7116 14.1949 14.1950 14.3838 14.3838 14.3838 14.3838 14.4426 14.4427 14.4427 14.4427 14.4552 14.4552 14.4552 14.4552 14.4774 14.4774 14.4774 14.4775 14.5730 14.5730 14.7432 14.7433 14.7433 14.7433 15.0487 15.0488 15.0671 15.0672 15.2633 15.2633 15.2633 15.2633 15.2634 15.2634 15.2634 15.2635 15.9603 16.3552 18.6573 18.6574 18.6574 18.6575 19.0189 19.0189 19.8093 19.8093 20.3024 20.3024 20.3342 20.3342 20.3343 20.3343 20.3343 20.3343 20.3343 20.3343 20.3836 20.3836 20.3836 20.3836 21.4857 21.4858 22.0618 22.0618 22.0619 22.0619 22.5871 22.5871 22.5871 22.5871 22.6833 22.6833 23.0165 23.1590 23.1590 23.1590 23.1590 23.3882 23.3882 23.4668 23.4668 23.5721 23.5721 23.5721 23.5721 23.5721 23.5721 23.5721 23.5721 23.6980 23.6980 23.6980 23.6980 24.2826 24.3716 24.3716 24.3716 24.3716 24.4853 24.4854 24.4854 24.4854 24.4854 24.4854 24.4854 24.4854 24.9301 24.9301 24.9301 24.9302 24.9302 24.9302 24.9302 24.9302 25.0587 25.1234 25.1234 26.0175 26.0175 26.0176 26.0176 26.2587 26.2587 26.4886 26.4886 26.6024 26.6913 26.6913 26.6913 26.6913 26.7830 26.7830 26.7830 26.7830 26.9281 26.9281 26.9281 26.9282 27.0701 27.0702 27.2230 27.2230 27.2230 27.2230 27.2231 27.2231 27.2231 27.2231 27.3162 27.3162 27.9462 27.9463 27.9678 27.9678 27.9679 27.9679 27.9679 27.9679 27.9680 27.9680 28.2001 28.5186 28.5186 28.5186 28.5186 28.5335 28.5335 28.5335 28.5335 29.5109 29.5109 30.1104 30.1104 30.1104 30.1104 30.1929 30.2542 30.2542 30.3176 30.3176 30.8667 30.8668 31.2254 31.2254 31.2254 31.2254 31.6211 31.8424 31.8424 31.8424 31.8424 31.8425 31.8425 31.8425 31.8425 31.8645 31.8645 32.0442 32.0443 32.0443 32.0444 32.3810 32.3810 32.3811 32.3811 32.6440 32.6440 32.6988 32.6988 32.6989 32.6989 33.3008 33.3008 33.3008 33.3008 33.4990 33.4990 33.4990 33.4990 33.6725 33.6836 33.6836 34.1439 34.1439 34.3583 34.3584 34.3584 34.3584 34.4065 34.5400 34.5400 34.5400 34.5400 34.6690 34.6690 34.6690 34.6690 34.6690 34.6690 34.6690 34.6690 34.8960 34.8960 34.9814 34.9814 34.9814 34.9815 34.9815 34.9815 34.9815 34.9815 35.0954 35.0954 35.2420 35.2420 35.4388 35.5754 35.5754 35.9568 35.9568 36.2569 36.2570 36.2570 36.2570 36.2570 36.2570 36.2570 36.2570 36.3248 36.3249 36.3250 36.3250 36.4521 36.4521 36.4521 36.4521 37.0766 37.0766 37.0766 37.0766 37.2193 37.2193 37.2193 37.2193 37.2194 37.2194 37.2194 37.2194 37.4105 37.4105 37.4234 37.6705 37.6705 37.6705 37.6705 38.4122 38.4122 38.7749 38.7749 38.7749 38.7749 38.7749 38.7750 38.7750 38.7750 38.8881 38.8881 38.8881 38.8881 38.9799 38.9799 39.7907 39.7907 39.7907 39.7907 39.8663 39.9874 40.4493 40.4493 40.5691 40.5691 40.7598 40.8905 40.8905 41.0301 41.0301 41.0302 41.0302 41.1909 41.1909 41.1910 41.1910 41.5276 41.5276 41.5276 41.5276 41.5735 41.5735 41.5735 41.5735 41.8369 41.8369 41.9477 41.9478 41.9478 41.9478 41.9882 41.9882 42.0678 42.0678 42.0679 42.0679 42.0679 42.0679 42.0680 42.0680 42.3648 42.3648 42.4333 42.9054 42.9054 42.9962 42.9962 42.9962 42.9962 43.7581 43.7581 43.7671 43.7672 43.7672 43.7672 43.7672 43.7672 43.7673 43.7673 44.2265 44.2265 44.2265 44.2265 44.4208 44.4208 44.4208 44.4208 44.4359 44.4428 44.4428 44.4429 44.4429 44.7129 44.7129 45.0378 45.0378 45.0378 45.0378 45.0379 45.0379 45.0379 45.0379 45.6227 45.6227 45.7873 45.7873 45.8791 45.8907 45.8907 45.8907 45.8907 45.9296 45.9296 45.9980 45.9980 46.0585 46.0585 46.0586 46.0586 46.1542 46.1542 46.1543 46.1543 46.1545 46.1545 46.1545 46.1545 46.2387 46.2387 46.2388 46.2389 46.4637 46.4637 46.7056 46.7056 46.7056 46.7056 46.9479 46.9479 46.9479 46.9479 47.0073 47.0073 47.0073 47.0073 47.0086 47.0086 47.0087 47.0087 47.0089 47.0089 47.0090 47.0090 47.1849 47.1849 47.2417 47.2418 47.2419 47.2420 47.5315 47.5315 47.5315 47.5315 47.5461 47.5461 47.5462 47.5462 47.5463 47.5463 47.5463 47.5463 48.2053 48.3242 48.3242 48.3243 48.3243 48.3243 48.3243 48.3243 48.3243 48.4118 48.6514 48.6514 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 26511 PWs) bands (ev): -47.1735 -47.1655 -47.1655 -47.1651 -47.1651 -47.1649 -47.1649 -47.1571 -47.1389 -47.1389 -47.1350 -47.1350 -47.1350 -47.1350 -47.1348 -47.1348 -47.1348 -47.1347 -47.1347 -47.1347 -47.1346 -47.1346 -47.1312 -47.1312 -24.4003 -24.4002 -24.4002 -24.4002 -24.4001 -24.4001 -24.4001 -24.4000 -24.3955 -24.3955 -24.3883 -24.3883 -24.3882 -24.3882 -24.3828 -24.3828 -24.2627 -24.2627 -24.2512 -24.2512 -24.1843 -24.1842 -24.1842 -24.1842 -24.1810 -24.1810 -24.1809 -24.1809 -24.1800 -24.1800 -24.1798 -24.1798 -24.1757 -24.1757 -24.1757 -24.1757 -24.1481 -24.1481 -24.1481 -24.1481 -24.1480 -24.1480 -24.1480 -24.1480 -24.1097 -24.1097 -24.1034 -24.1033 -24.1033 -24.1033 -24.1031 -24.1031 -24.1031 -24.1030 -24.1025 -24.1025 -24.0858 -24.0858 -24.0858 -24.0858 -24.0837 -24.0837 -24.0837 -24.0837 -24.0817 -24.0672 -24.0672 -24.0670 -24.0669 -24.0668 -24.0668 -24.0524 -9.1531 -8.5146 -8.5146 -8.4565 -8.4565 -8.4564 -8.4564 -8.2756 -8.2756 -8.0644 -8.0644 -8.0644 -8.0644 -8.0644 -8.0643 -8.0643 -8.0643 -8.0281 -7.8704 -7.8704 -7.8703 -7.8703 -7.8085 -7.8084 -7.8084 -7.8084 -7.7151 -7.7151 -7.7151 -7.7151 -7.6599 -7.6599 -7.6206 -7.6206 -7.6205 -7.6205 -7.6205 -7.6205 -7.6205 -7.6205 -7.5601 -7.5601 -7.5601 -7.5601 -7.4766 -7.4765 -7.3555 -7.3555 3.1789 3.3952 3.3952 3.5803 3.9855 3.9856 3.9857 3.9857 4.0343 4.1957 4.1957 4.1957 4.1957 4.2656 4.2656 4.2656 4.2656 4.3335 4.3335 4.3872 4.3872 4.3873 4.3873 4.3873 4.3873 4.3873 4.3874 4.3903 4.3904 4.6437 4.6437 4.6437 4.6437 4.6437 4.6437 4.6438 4.6438 4.8610 4.8610 4.8610 4.8610 5.0031 5.0031 5.0703 5.0703 5.1146 5.1146 5.1291 5.1292 5.1294 5.1294 5.2223 5.2223 5.3623 5.3623 5.3623 5.3624 5.3625 5.3625 5.3625 5.3625 5.5654 5.5654 5.5654 5.5654 5.6273 5.6273 5.6273 5.6273 5.7559 5.7559 5.7818 5.7819 5.7819 5.7819 5.9921 5.9921 6.1666 6.1666 6.1666 6.1666 6.1666 6.1666 6.1666 6.1666 6.2595 6.2595 6.4825 6.4825 6.4825 6.4825 6.6362 6.6362 6.7446 6.7446 6.7446 6.7446 6.8682 6.9783 6.9783 6.9783 6.9783 6.9783 6.9783 6.9784 6.9784 7.1898 7.1899 7.1899 7.1899 7.2184 7.2185 7.2185 7.2185 7.2502 7.2502 7.2502 7.2502 7.5006 7.5007 7.6896 7.6896 7.7637 7.7637 7.7637 7.7637 7.7637 7.7637 7.7637 7.7637 7.7759 7.7759 7.7759 7.7759 7.8296 7.8296 8.0199 8.0200 8.0200 8.0201 8.0737 8.2887 8.2887 8.7163 10.5702 10.5915 10.5915 10.8345 10.9174 10.9174 10.9175 10.9175 10.9175 10.9175 10.9175 10.9175 10.9686 10.9686 11.0449 11.1215 11.1216 11.1305 11.1306 11.2134 11.2134 11.2135 11.2136 11.3470 11.3470 11.5591 11.5591 11.5591 11.5591 11.6063 11.6063 11.6064 11.6064 11.6075 11.6076 11.6076 11.6077 11.6549 11.6549 11.6549 11.6549 11.8001 11.8001 11.8843 11.8843 11.8843 11.8843 11.8844 11.8844 11.8845 11.8845 11.9779 11.9779 11.9779 11.9780 12.1491 12.1491 12.1492 12.1492 12.2908 12.2908 12.3210 12.3210 12.3210 12.3210 12.3211 12.3211 12.3211 12.3211 12.3906 12.3906 12.8652 13.0973 13.4392 13.4392 13.4393 13.4393 13.4393 13.4393 13.4394 13.4394 13.7934 13.7934 14.2371 14.2371 14.4345 14.4345 14.4345 14.4345 14.4601 14.4602 14.4602 14.4602 14.4735 14.4735 14.4736 14.4736 14.5080 14.5081 14.5081 14.5082 14.6054 14.6055 14.7563 14.7564 14.7564 14.7564 15.0630 15.0631 15.0814 15.0815 15.2951 15.2951 15.2951 15.2951 15.2952 15.2952 15.2952 15.2952 15.9842 16.3643 18.6646 18.6647 18.6647 18.6647 19.0233 19.0233 19.8144 19.8144 20.3194 20.3194 20.3378 20.3378 20.3378 20.3378 20.3378 20.3378 20.3379 20.3379 20.3863 20.3863 20.3863 20.3863 21.5033 21.5033 22.0820 22.0820 22.0821 22.0821 22.5982 22.5982 22.5983 22.5983 22.6931 22.6931 23.0165 23.1721 23.1721 23.1721 23.1721 23.3897 23.3897 23.4792 23.4792 23.5802 23.5802 23.5802 23.5802 23.5802 23.5802 23.5802 23.5802 23.7077 23.7077 23.7077 23.7077 24.3224 24.3848 24.3848 24.3848 24.3848 24.4976 24.4976 24.4976 24.4976 24.4976 24.4976 24.4976 24.4976 24.9392 24.9392 24.9392 24.9392 24.9392 24.9392 24.9392 24.9392 25.0797 25.1262 25.1262 26.0404 26.0404 26.0405 26.0405 26.2777 26.2777 26.5036 26.5036 26.6176 26.7021 26.7021 26.7021 26.7021 26.7909 26.7909 26.7909 26.7909 26.9497 26.9497 26.9497 26.9498 27.0951 27.0951 27.2406 27.2406 27.2406 27.2406 27.2406 27.2406 27.2407 27.2407 27.3325 27.3325 27.9587 27.9587 27.9866 27.9866 27.9866 27.9866 27.9867 27.9867 27.9867 27.9867 28.1993 28.5355 28.5356 28.5356 28.5356 28.5398 28.5398 28.5398 28.5398 29.5497 29.5498 30.1103 30.1104 30.1104 30.1104 30.2053 30.2594 30.2594 30.3393 30.3393 30.8677 30.8678 31.2365 31.2365 31.2365 31.2365 31.6219 31.8583 31.8583 31.8583 31.8583 31.8584 31.8584 31.8584 31.8584 31.8745 31.8746 32.0547 32.0548 32.0548 32.0548 32.4051 32.4052 32.4052 32.4052 32.6742 32.6742 32.7187 32.7187 32.7188 32.7188 33.3317 33.3317 33.3317 33.3318 33.5107 33.5107 33.5107 33.5107 33.6837 33.7065 33.7065 34.1569 34.1570 34.3757 34.3757 34.3758 34.3758 34.4059 34.5520 34.5520 34.5520 34.5520 34.6768 34.6768 34.6768 34.6768 34.6768 34.6768 34.6768 34.6768 34.9013 34.9013 35.0029 35.0029 35.0029 35.0029 35.0029 35.0029 35.0029 35.0029 35.0955 35.0955 35.2413 35.2413 35.4872 35.6089 35.6089 35.9720 35.9720 36.2704 36.2704 36.2705 36.2705 36.2705 36.2705 36.2705 36.2705 36.3282 36.3282 36.3283 36.3283 36.4737 36.4738 36.4738 36.4738 37.0749 37.0749 37.0749 37.0749 37.2197 37.2197 37.2197 37.2197 37.2198 37.2198 37.2198 37.2198 37.4291 37.4291 37.4465 37.6907 37.6907 37.6908 37.6908 38.4107 38.4107 38.7993 38.7993 38.7993 38.7993 38.7993 38.7993 38.7993 38.7993 38.9099 38.9099 38.9099 38.9099 38.9930 38.9930 39.8059 39.8059 39.8059 39.8059 39.8808 39.9947 40.4561 40.4561 40.5833 40.5834 40.7794 40.8894 40.8894 41.0437 41.0437 41.0438 41.0438 41.2012 41.2012 41.2012 41.2012 41.5294 41.5294 41.5294 41.5294 41.5805 41.5805 41.5806 41.5806 41.8521 41.8521 41.9610 41.9610 41.9610 41.9610 41.9908 41.9908 42.0869 42.0869 42.0869 42.0869 42.0870 42.0870 42.0870 42.0870 42.3705 42.3705 42.4346 42.9223 42.9223 43.0210 43.0210 43.0210 43.0210 43.7657 43.7657 43.7768 43.7768 43.7768 43.7768 43.7768 43.7768 43.7769 43.7769 44.2365 44.2365 44.2365 44.2365 44.4236 44.4236 44.4236 44.4236 44.4370 44.4521 44.4521 44.4521 44.4521 44.7245 44.7246 45.0567 45.0567 45.0568 45.0568 45.0568 45.0568 45.0568 45.0568 45.6314 45.6314 45.8012 45.8012 45.8881 45.9160 45.9160 45.9160 45.9160 45.9428 45.9428 46.0048 46.0048 46.0648 46.0649 46.0650 46.0650 46.1631 46.1631 46.1631 46.1631 46.1633 46.1633 46.1633 46.1633 46.2481 46.2481 46.2482 46.2483 46.4999 46.4999 46.7142 46.7142 46.7143 46.7143 46.9511 46.9511 46.9511 46.9511 47.0094 47.0094 47.0094 47.0094 47.0140 47.0140 47.0140 47.0140 47.0143 47.0143 47.0143 47.0143 47.1936 47.1936 47.2530 47.2530 47.2532 47.2533 47.5416 47.5416 47.5416 47.5416 47.5590 47.5591 47.5591 47.5591 47.5592 47.5592 47.5592 47.5592 48.2122 48.3299 48.3299 48.3299 48.3299 48.3300 48.3300 48.3300 48.3300 48.4312 48.4312 48.4312 the Fermi energy is 10.4610 ev ! total energy = -4313.76931794 Ry Harris-Foulkes estimate = -4313.76931794 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1522.26647866 Ry hartree contribution = 1028.96358820 Ry xc contribution = -682.78166861 Ry ewald contribution = -3137.68465903 Ry smearing contrib. (-TS) = -0.00009985 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000235 atom 6 type 1 force = 0.00000000 0.00000000 -0.00000027 atom 7 type 1 force = 0.00000000 0.00000000 -0.00000027 atom 8 type 1 force = 0.00000000 0.00000000 -0.00000023 atom 9 type 1 force = 0.00000000 0.00000000 -0.00000235 atom 10 type 1 force = 0.00000000 0.00000000 0.00000027 atom 11 type 1 force = 0.00000000 0.00000000 0.00000027 atom 12 type 1 force = 0.00000000 0.00000000 0.00000023 atom 13 type 1 force = -0.00000134 -0.00000134 0.00000003 atom 14 type 1 force = 0.00000005 -0.00000005 0.00000075 atom 15 type 1 force = -0.00000005 0.00000005 0.00000075 atom 16 type 1 force = 0.00000134 0.00000134 0.00000003 atom 17 type 1 force = -0.00000219 -0.00000219 0.00000000 atom 18 type 1 force = 0.00000068 -0.00000068 0.00000000 atom 19 type 1 force = -0.00000068 0.00000068 0.00000000 atom 20 type 1 force = 0.00000219 0.00000219 0.00000000 atom 21 type 1 force = -0.00000134 -0.00000134 -0.00000003 atom 22 type 1 force = 0.00000005 -0.00000005 -0.00000075 atom 23 type 1 force = -0.00000005 0.00000005 -0.00000075 atom 24 type 1 force = 0.00000134 0.00000134 -0.00000003 atom 25 type 2 force = -0.00027912 -0.00027912 0.00000000 atom 26 type 2 force = -0.00030105 -0.00029924 0.00000000 atom 27 type 2 force = -0.00029924 -0.00030105 0.00000000 atom 28 type 2 force = -0.00029246 -0.00029246 0.00000000 atom 29 type 2 force = -0.00028093 -0.00028093 -0.00000007 atom 30 type 2 force = -0.00029985 -0.00029842 0.00000017 atom 31 type 2 force = -0.00029842 -0.00029985 0.00000017 atom 32 type 2 force = -0.00029142 -0.00029142 -0.00000033 atom 33 type 2 force = -0.00028093 -0.00028093 0.00000007 atom 34 type 2 force = -0.00029985 -0.00029842 -0.00000017 atom 35 type 2 force = -0.00029842 -0.00029985 -0.00000017 atom 36 type 2 force = -0.00029142 -0.00029142 0.00000033 atom 37 type 2 force = 0.00029246 0.00029246 0.00000000 atom 38 type 2 force = 0.00029924 0.00030105 0.00000000 atom 39 type 2 force = 0.00030105 0.00029924 0.00000000 atom 40 type 2 force = 0.00027912 0.00027912 0.00000000 atom 41 type 2 force = 0.00029142 0.00029142 -0.00000033 atom 42 type 2 force = 0.00029842 0.00029985 0.00000017 atom 43 type 2 force = 0.00029985 0.00029842 0.00000017 atom 44 type 2 force = 0.00028093 0.00028093 -0.00000007 atom 45 type 2 force = 0.00029142 0.00029142 0.00000033 atom 46 type 2 force = 0.00029842 0.00029985 -0.00000017 atom 47 type 2 force = 0.00029985 0.00029842 -0.00000017 atom 48 type 2 force = 0.00028093 0.00028093 0.00000007 atom 49 type 2 force = -0.00029199 0.00029332 -0.00000110 atom 50 type 2 force = -0.00030337 0.00030337 0.00000198 atom 51 type 2 force = -0.00029408 0.00029408 -0.00000131 atom 52 type 2 force = -0.00029332 0.00029199 -0.00000110 atom 53 type 2 force = -0.00029225 0.00029347 0.00000000 atom 54 type 2 force = -0.00030260 0.00030260 0.00000000 atom 55 type 2 force = -0.00029484 0.00029484 0.00000000 atom 56 type 2 force = -0.00029347 0.00029225 0.00000000 atom 57 type 2 force = -0.00029199 0.00029332 0.00000110 atom 58 type 2 force = -0.00030337 0.00030337 -0.00000198 atom 59 type 2 force = -0.00029408 0.00029408 0.00000131 atom 60 type 2 force = -0.00029332 0.00029199 0.00000110 atom 61 type 2 force = 0.00029332 -0.00029199 -0.00000110 atom 62 type 2 force = 0.00029408 -0.00029408 -0.00000131 atom 63 type 2 force = 0.00030337 -0.00030337 0.00000198 atom 64 type 2 force = 0.00029199 -0.00029332 -0.00000110 atom 65 type 2 force = 0.00029347 -0.00029225 0.00000000 atom 66 type 2 force = 0.00029484 -0.00029484 0.00000000 atom 67 type 2 force = 0.00030260 -0.00030260 0.00000000 atom 68 type 2 force = 0.00029225 -0.00029347 0.00000000 atom 69 type 2 force = 0.00029332 -0.00029199 0.00000110 atom 70 type 2 force = 0.00029408 -0.00029408 0.00000131 atom 71 type 2 force = 0.00030337 -0.00030337 -0.00000198 atom 72 type 2 force = 0.00029199 -0.00029332 0.00000110 Total force = 0.002884 Total SCF correction = 0.000197 number of scf cycles = 3 number of bfgs steps = 2 energy old = -4313.7692013199 Ry energy new = -4313.7693179367 Ry CASE: energy _new < energy _old new trust radius = 0.0010996153 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (crystal) Ti 0.000000000 0.000000000 0.000000000 Ti 0.500000000 0.000000000 0.000000000 Ti 0.000000000 0.500000000 0.000000000 Ti 0.500000000 0.500000000 0.000000000 Ti 0.000000000 0.000000000 0.333333410 Ti 0.500000000 0.000000000 0.333333336 Ti 0.000000000 0.500000000 0.333333336 Ti 0.500000000 0.500000000 0.333333244 Ti 0.000000000 0.000000000 0.666666620 Ti 0.500000000 0.000000000 0.666666694 Ti 0.000000000 0.500000000 0.666666694 Ti 0.500000000 0.500000000 0.666666786 Ti 0.250000203 0.250000203 0.166666595 Ti 0.750000025 0.249999975 0.166666693 Ti 0.249999975 0.750000025 0.166666693 Ti 0.749999797 0.749999797 0.166666595 Ti 0.250000300 0.250000300 0.500000000 Ti 0.750000071 0.249999929 0.500000000 Ti 0.249999929 0.750000071 0.500000000 Ti 0.749999700 0.749999700 0.500000000 Ti 0.250000203 0.250000203 0.833333385 Ti 0.750000025 0.249999975 0.833333287 Ti 0.249999975 0.750000025 0.833333287 Ti 0.749999797 0.749999797 0.833333385 O 0.152320998 0.152320998 0.000000000 O 0.652322567 0.152322182 0.000000000 O 0.152322182 0.652322567 0.000000000 O 0.652321607 0.652321607 0.000000000 O 0.152320909 0.152320909 0.333333341 O 0.652322645 0.152322247 0.333333331 O 0.152322247 0.652322645 0.333333331 O 0.652321614 0.652321614 0.333333360 O 0.152320909 0.152320909 0.666666689 O 0.652322645 0.152322247 0.666666699 O 0.152322247 0.652322645 0.666666699 O 0.652321614 0.652321614 0.666666670 O 0.347678423 0.347678423 0.000000000 O 0.847677788 0.347677463 0.000000000 O 0.347677463 0.847677788 0.000000000 O 0.847678972 0.847678972 0.000000000 O 0.347678416 0.347678416 0.333333360 O 0.847677723 0.347677385 0.333333331 O 0.347677385 0.847677723 0.333333331 O 0.847679061 0.847679061 0.333333341 O 0.347678416 0.347678416 0.666666670 O 0.847677723 0.347677385 0.666666699 O 0.347677385 0.847677723 0.666666699 O 0.847679061 0.847679061 0.666666689 O 0.402321316 0.097678417 0.166666635 O 0.902321884 0.097678146 0.166666671 O 0.402322050 0.597677920 0.166666637 O 0.902321613 0.597678654 0.166666635 O 0.402321289 0.097678462 0.500000000 O 0.902321936 0.097678094 0.500000000 O 0.402322016 0.597677954 0.500000000 O 0.902321568 0.597678681 0.500000000 O 0.402321316 0.097678417 0.833333345 O 0.902321884 0.097678146 0.833333309 O 0.402322050 0.597677920 0.833333343 O 0.902321613 0.597678654 0.833333345 O 0.097678417 0.402321316 0.166666635 O 0.597677920 0.402322050 0.166666637 O 0.097678146 0.902321884 0.166666671 O 0.597678654 0.902321613 0.166666635 O 0.097678462 0.402321289 0.500000000 O 0.597677954 0.402322016 0.500000000 O 0.097678094 0.902321936 0.500000000 O 0.597678681 0.902321568 0.500000000 O 0.097678417 0.402321316 0.833333345 O 0.597677920 0.402322050 0.833333343 O 0.097678146 0.902321884 0.833333309 O 0.597678654 0.902321613 0.833333345 Writing output data file perfect+electron.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 2059.4 secs per-process dynamical memory: 201.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 8.5223 magn: 0.0348 constr: 0.0000 atom: 2 charge: 8.5224 magn: 0.0350 constr: 0.0000 atom: 3 charge: 8.5224 magn: 0.0350 constr: 0.0000 atom: 4 charge: 8.5223 magn: 0.0348 constr: 0.0000 atom: 5 charge: 8.5223 magn: 0.0348 constr: 0.0000 atom: 6 charge: 8.5224 magn: 0.0350 constr: 0.0000 atom: 7 charge: 8.5224 magn: 0.0350 constr: 0.0000 atom: 8 charge: 8.5223 magn: 0.0348 constr: 0.0000 atom: 9 charge: 8.5223 magn: 0.0348 constr: 0.0000 atom: 10 charge: 8.5224 magn: 0.0350 constr: 0.0000 atom: 11 charge: 8.5224 magn: 0.0350 constr: 0.0000 atom: 12 charge: 8.5223 magn: 0.0348 constr: 0.0000 atom: 13 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 14 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 15 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 16 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 17 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 18 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 19 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 20 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 21 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 22 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 23 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 24 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 25 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 26 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 27 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 28 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 29 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 30 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 31 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 32 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 33 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 34 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 35 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 36 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 37 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 38 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 39 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 40 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 41 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 42 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 43 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 44 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 45 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 46 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 47 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 48 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 49 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 50 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 51 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 52 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 53 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 54 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 55 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 56 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 57 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 58 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 59 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 60 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 61 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 62 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 63 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 64 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 65 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 66 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 67 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 68 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 69 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 70 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 71 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 72 charge: 5.4598 magn: -0.0036 constr: 0.0000 total cpu time spent up to now is 2165.5 secs total energy = -4313.76932930 Ry Harris-Foulkes estimate = -4313.76933334 Ry estimated scf accuracy < 0.00001119 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.30 . . . . . iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 2 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 3 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 4 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 5 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 6 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 7 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 8 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 9 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 10 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 11 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 12 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 13 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 14 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 15 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 16 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 17 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 18 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 19 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 20 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 21 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 22 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 23 charge: 8.5223 magn: 0.0349 constr: 0.0000 atom: 24 charge: 8.5224 magn: 0.0349 constr: 0.0000 atom: 25 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 26 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 27 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 28 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 29 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 30 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 31 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 32 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 33 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 34 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 35 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 36 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 37 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 38 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 39 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 40 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 41 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 42 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 43 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 44 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 45 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 46 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 47 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 48 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 49 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 50 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 51 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 52 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 53 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 54 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 55 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 56 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 57 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 58 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 59 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 60 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 61 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 62 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 63 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 64 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 65 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 66 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 67 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 68 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 69 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 70 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 71 charge: 5.4598 magn: -0.0036 constr: 0.0000 atom: 72 charge: 5.4598 magn: -0.0036 constr: 0.0000 total cpu time spent up to now is 2347.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 26511 PWs) bands (ev): -47.2216 -47.2137 -47.2136 -47.2132 -47.2132 -47.2132 -47.2132 -47.2053 -47.1872 -47.1872 -47.1832 -47.1831 -47.1831 -47.1831 -47.1831 -47.1831 -47.1831 -47.1831 -47.1829 -47.1829 -47.1829 -47.1829 -47.1795 -47.1795 -24.4356 -24.4356 -24.4356 -24.4356 -24.4356 -24.4356 -24.4356 -24.4356 -24.4310 -24.4310 -24.4237 -24.4237 -24.4237 -24.4237 -24.4183 -24.4183 -24.3237 -24.3237 -24.3128 -24.3128 -24.2641 -24.2641 -24.2641 -24.2640 -24.2307 -24.2307 -24.2307 -24.2307 -24.2248 -24.2248 -24.2248 -24.2248 -24.2160 -24.2160 -24.2160 -24.2160 -24.1883 -24.1883 -24.1882 -24.1882 -24.1882 -24.1882 -24.1882 -24.1882 -24.1799 -24.1799 -24.1799 -24.1799 -24.1799 -24.1799 -24.1799 -24.1798 -24.1641 -24.1641 -24.1575 -24.1574 -24.1536 -24.1536 -24.1536 -24.1536 -24.1508 -24.1508 -24.1508 -24.1508 -24.1180 -24.1035 -24.1035 -24.1033 -24.1032 -24.1032 -24.1032 -24.0887 -9.1491 -8.5101 -8.5101 -8.4517 -8.4517 -8.4517 -8.4517 -8.2718 -8.2718 -8.0598 -8.0598 -8.0598 -8.0598 -8.0598 -8.0598 -8.0598 -8.0597 -8.0233 -7.8663 -7.8663 -7.8662 -7.8662 -7.8028 -7.8028 -7.8028 -7.8028 -7.7093 -7.7093 -7.7093 -7.7093 -7.6556 -7.6556 -7.6154 -7.6154 -7.6154 -7.6154 -7.6154 -7.6154 -7.6154 -7.6154 -7.5572 -7.5571 -7.5571 -7.5571 -7.4731 -7.4731 -7.3518 -7.3518 3.1637 3.3836 3.3836 3.5709 3.9780 3.9780 3.9780 3.9781 4.0333 4.1929 4.1929 4.1929 4.1929 4.2604 4.2604 4.2605 4.2605 4.3186 4.3186 4.3787 4.3787 4.3787 4.3787 4.3787 4.3787 4.3787 4.3787 4.3804 4.3804 4.6371 4.6371 4.6371 4.6371 4.6371 4.6371 4.6371 4.6371 4.8581 4.8581 4.8581 4.8581 5.0026 5.0026 5.0698 5.0698 5.1106 5.1106 5.1296 5.1296 5.1297 5.1297 5.2221 5.2221 5.3600 5.3600 5.3600 5.3600 5.3600 5.3600 5.3600 5.3600 5.5497 5.5497 5.5497 5.5498 5.6259 5.6259 5.6259 5.6259 5.7470 5.7470 5.7734 5.7735 5.7735 5.7735 5.9974 5.9974 6.1665 6.1665 6.1665 6.1665 6.1665 6.1665 6.1665 6.1665 6.2634 6.2634 6.4817 6.4817 6.4817 6.4817 6.6362 6.6362 6.7429 6.7429 6.7429 6.7429 6.8730 6.9726 6.9726 6.9726 6.9726 6.9726 6.9726 6.9726 6.9726 7.1912 7.1912 7.1912 7.1912 7.2217 7.2217 7.2217 7.2217 7.2521 7.2521 7.2521 7.2521 7.5063 7.5063 7.6928 7.6928 7.7682 7.7682 7.7682 7.7682 7.7682 7.7682 7.7682 7.7682 7.7810 7.7810 7.7810 7.7810 7.8346 7.8346 8.0268 8.0268 8.0268 8.0268 8.0804 8.2949 8.2949 8.7240 10.4411 10.4796 10.4796 10.7566 10.8865 10.8865 10.8865 10.8865 10.8865 10.8865 10.8865 10.8865 10.9459 10.9459 11.0195 11.0843 11.0843 11.0934 11.0934 11.1008 11.1009 11.1009 11.1009 11.2763 11.2763 11.5080 11.5081 11.5081 11.5081 11.5392 11.5392 11.5392 11.5392 11.5736 11.5736 11.5736 11.5736 11.6220 11.6220 11.6220 11.6221 11.6833 11.6833 11.7890 11.7890 11.7890 11.7890 11.7890 11.7890 11.7891 11.7891 11.9492 11.9492 11.9493 11.9493 12.1276 12.1276 12.1276 12.1276 12.2714 12.2714 12.2947 12.2947 12.2947 12.2947 12.2947 12.2947 12.2947 12.2947 12.3716 12.3717 12.7942 13.0768 13.4042 13.4042 13.4042 13.4042 13.4042 13.4042 13.4042 13.4042 13.7122 13.7122 14.1953 14.1953 14.3855 14.3855 14.3855 14.3855 14.4397 14.4397 14.4397 14.4397 14.4522 14.4522 14.4523 14.4523 14.4779 14.4780 14.4780 14.4780 14.5757 14.5757 14.7379 14.7379 14.7379 14.7380 15.0443 15.0443 15.0626 15.0627 15.2633 15.2633 15.2633 15.2633 15.2633 15.2633 15.2634 15.2634 15.9625 16.3542 18.6581 18.6581 18.6581 18.6581 19.0188 19.0188 19.8107 19.8107 20.3009 20.3009 20.3354 20.3354 20.3354 20.3354 20.3354 20.3354 20.3354 20.3355 20.3846 20.3846 20.3846 20.3846 21.4855 21.4855 22.0619 22.0619 22.0619 22.0619 22.5849 22.5849 22.5850 22.5850 22.6842 22.6842 23.0196 23.1591 23.1591 23.1591 23.1591 23.3903 23.3903 23.4667 23.4667 23.5727 23.5727 23.5727 23.5727 23.5727 23.5727 23.5727 23.5727 23.6995 23.6995 23.6995 23.6995 24.2818 24.3710 24.3710 24.3710 24.3710 24.4863 24.4863 24.4863 24.4863 24.4863 24.4863 24.4863 24.4863 24.9286 24.9286 24.9286 24.9286 24.9287 24.9287 24.9287 24.9287 25.0535 25.1235 25.1235 26.0170 26.0170 26.0170 26.0170 26.2510 26.2510 26.4858 26.4858 26.5993 26.6947 26.6947 26.6947 26.6947 26.7847 26.7848 26.7848 26.7848 26.9266 26.9266 26.9266 26.9266 27.0709 27.0710 27.2215 27.2215 27.2215 27.2215 27.2215 27.2215 27.2216 27.2216 27.3159 27.3159 27.9490 27.9490 27.9655 27.9655 27.9655 27.9656 27.9656 27.9656 27.9656 27.9656 28.1999 28.5189 28.5189 28.5189 28.5189 28.5319 28.5319 28.5319 28.5319 29.5063 29.5063 30.1112 30.1112 30.1113 30.1113 30.1910 30.2542 30.2542 30.3145 30.3145 30.8683 30.8683 31.2245 31.2245 31.2245 31.2245 31.6243 31.8433 31.8433 31.8433 31.8433 31.8434 31.8434 31.8434 31.8434 31.8641 31.8641 32.0436 32.0437 32.0437 32.0437 32.3787 32.3788 32.3788 32.3788 32.6458 32.6458 32.6933 32.6933 32.6934 32.6934 33.2979 33.2979 33.2979 33.2979 33.5003 33.5003 33.5003 33.5003 33.6732 33.6819 33.6819 34.1436 34.1436 34.3574 34.3574 34.3574 34.3574 34.4025 34.5459 34.5459 34.5459 34.5459 34.6686 34.6686 34.6686 34.6686 34.6686 34.6686 34.6686 34.6687 34.8981 34.8981 34.9802 34.9802 34.9802 34.9802 34.9802 34.9802 34.9802 34.9802 35.0916 35.0916 35.2423 35.2423 35.4344 35.5735 35.5735 35.9550 35.9550 36.2571 36.2571 36.2571 36.2571 36.2571 36.2571 36.2571 36.2571 36.3278 36.3278 36.3279 36.3279 36.4521 36.4521 36.4521 36.4521 37.0774 37.0774 37.0774 37.0774 37.2200 37.2200 37.2201 37.2201 37.2201 37.2201 37.2201 37.2201 37.4086 37.4086 37.4238 37.6737 37.6737 37.6737 37.6737 38.4072 38.4072 38.7751 38.7751 38.7751 38.7751 38.7751 38.7752 38.7752 38.7752 38.8878 38.8878 38.8878 38.8878 38.9807 38.9807 39.7908 39.7908 39.7908 39.7908 39.8676 39.9886 40.4486 40.4486 40.5683 40.5684 40.7581 40.8919 40.8919 41.0336 41.0337 41.0337 41.0337 41.1922 41.1922 41.1922 41.1922 41.5267 41.5267 41.5267 41.5267 41.5706 41.5706 41.5707 41.5707 41.8422 41.8422 41.9489 41.9490 41.9490 41.9490 41.9884 41.9884 42.0686 42.0686 42.0687 42.0687 42.0687 42.0687 42.0687 42.0687 42.3661 42.3661 42.4362 42.9049 42.9049 42.9974 42.9974 42.9974 42.9974 43.7593 43.7593 43.7669 43.7669 43.7669 43.7669 43.7669 43.7669 43.7669 43.7670 44.2298 44.2298 44.2298 44.2298 44.4194 44.4194 44.4194 44.4194 44.4307 44.4423 44.4423 44.4423 44.4423 44.7131 44.7131 45.0377 45.0377 45.0377 45.0377 45.0377 45.0377 45.0377 45.0377 45.6244 45.6244 45.7890 45.7891 45.8739 45.8901 45.8901 45.8901 45.8901 45.9320 45.9320 45.9985 45.9985 46.0560 46.0560 46.0560 46.0560 46.1491 46.1491 46.1491 46.1491 46.1492 46.1492 46.1493 46.1493 46.2413 46.2413 46.2414 46.2414 46.4644 46.4644 46.7079 46.7079 46.7079 46.7079 46.9475 46.9475 46.9475 46.9475 47.0089 47.0089 47.0090 47.0090 47.0121 47.0121 47.0121 47.0121 47.0122 47.0123 47.0123 47.0123 47.1901 47.1901 47.2426 47.2426 47.2427 47.2427 47.5315 47.5315 47.5315 47.5315 47.5478 47.5478 47.5478 47.5478 47.5479 47.5479 47.5479 47.5479 48.2038 48.3249 48.3249 48.3249 48.3249 48.3250 48.3250 48.3250 48.3250 48.4062 48.6574 48.6575 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 26511 PWs) bands (ev): -47.1743 -47.1663 -47.1663 -47.1659 -47.1659 -47.1658 -47.1658 -47.1579 -47.1398 -47.1398 -47.1358 -47.1358 -47.1357 -47.1357 -47.1357 -47.1357 -47.1357 -47.1357 -47.1355 -47.1355 -47.1355 -47.1355 -47.1320 -47.1320 -24.4007 -24.4007 -24.4007 -24.4007 -24.4006 -24.4006 -24.4006 -24.4006 -24.3960 -24.3960 -24.3888 -24.3887 -24.3887 -24.3887 -24.3833 -24.3833 -24.2635 -24.2635 -24.2520 -24.2520 -24.1852 -24.1851 -24.1851 -24.1851 -24.1819 -24.1819 -24.1819 -24.1818 -24.1806 -24.1805 -24.1804 -24.1804 -24.1767 -24.1767 -24.1766 -24.1766 -24.1490 -24.1490 -24.1490 -24.1490 -24.1490 -24.1490 -24.1490 -24.1489 -24.1104 -24.1104 -24.1039 -24.1039 -24.1038 -24.1038 -24.1037 -24.1037 -24.1037 -24.1037 -24.1032 -24.1032 -24.0864 -24.0864 -24.0864 -24.0864 -24.0844 -24.0844 -24.0844 -24.0844 -24.0825 -24.0680 -24.0679 -24.0677 -24.0677 -24.0676 -24.0676 -24.0531 -9.1526 -8.5139 -8.5139 -8.4555 -8.4555 -8.4554 -8.4554 -8.2759 -8.2759 -8.0646 -8.0646 -8.0646 -8.0646 -8.0646 -8.0646 -8.0646 -8.0646 -8.0272 -7.8706 -7.8705 -7.8705 -7.8705 -7.8080 -7.8080 -7.8080 -7.8080 -7.7146 -7.7146 -7.7146 -7.7146 -7.6600 -7.6600 -7.6201 -7.6201 -7.6201 -7.6201 -7.6201 -7.6201 -7.6201 -7.6201 -7.5609 -7.5609 -7.5609 -7.5609 -7.4770 -7.4770 -7.3559 -7.3559 3.1793 3.3956 3.3956 3.5809 3.9876 3.9876 3.9876 3.9876 4.0336 4.1959 4.1959 4.1959 4.1959 4.2649 4.2649 4.2650 4.2650 4.3328 4.3328 4.3874 4.3874 4.3874 4.3874 4.3874 4.3875 4.3875 4.3875 4.3896 4.3896 4.6424 4.6424 4.6424 4.6424 4.6424 4.6424 4.6424 4.6424 4.8612 4.8612 4.8612 4.8612 5.0055 5.0055 5.0728 5.0728 5.1153 5.1153 5.1319 5.1320 5.1320 5.1321 5.2215 5.2215 5.3631 5.3631 5.3631 5.3631 5.3631 5.3631 5.3631 5.3631 5.5659 5.5659 5.5659 5.5659 5.6268 5.6268 5.6268 5.6268 5.7567 5.7567 5.7795 5.7795 5.7795 5.7795 5.9932 5.9932 6.1656 6.1656 6.1656 6.1656 6.1656 6.1656 6.1656 6.1656 6.2596 6.2596 6.4815 6.4815 6.4815 6.4815 6.6362 6.6362 6.7437 6.7437 6.7437 6.7437 6.8680 6.9787 6.9787 6.9787 6.9787 6.9787 6.9787 6.9788 6.9788 7.1892 7.1892 7.1892 7.1893 7.2193 7.2193 7.2193 7.2193 7.2498 7.2498 7.2498 7.2498 7.5007 7.5007 7.6879 7.6879 7.7649 7.7649 7.7649 7.7649 7.7649 7.7649 7.7649 7.7649 7.7771 7.7771 7.7771 7.7771 7.8290 7.8290 8.0213 8.0213 8.0213 8.0213 8.0741 8.2886 8.2886 8.7181 10.5684 10.5891 10.5891 10.8306 10.9166 10.9167 10.9167 10.9167 10.9167 10.9167 10.9167 10.9167 10.9694 10.9694 11.0428 11.1209 11.1209 11.1299 11.1300 11.2109 11.2109 11.2110 11.2110 11.3460 11.3460 11.5596 11.5596 11.5596 11.5596 11.6055 11.6055 11.6056 11.6056 11.6081 11.6082 11.6082 11.6082 11.6531 11.6531 11.6531 11.6531 11.7993 11.7993 11.8833 11.8833 11.8833 11.8833 11.8834 11.8834 11.8834 11.8834 11.9764 11.9764 11.9764 11.9764 12.1482 12.1483 12.1483 12.1483 12.2915 12.2915 12.3205 12.3205 12.3206 12.3206 12.3206 12.3206 12.3206 12.3206 12.3901 12.3901 12.8662 13.0971 13.4377 13.4377 13.4377 13.4377 13.4377 13.4378 13.4378 13.4378 13.7939 13.7939 14.2374 14.2374 14.4362 14.4362 14.4362 14.4362 14.4572 14.4572 14.4572 14.4572 14.4706 14.4706 14.4706 14.4706 14.5086 14.5087 14.5087 14.5087 14.6082 14.6082 14.7510 14.7510 14.7510 14.7511 15.0586 15.0586 15.0769 15.0770 15.2951 15.2951 15.2951 15.2951 15.2951 15.2951 15.2951 15.2952 15.9864 16.3633 18.6654 18.6654 18.6654 18.6654 19.0232 19.0232 19.8158 19.8158 20.3179 20.3179 20.3389 20.3389 20.3390 20.3390 20.3390 20.3390 20.3390 20.3390 20.3873 20.3873 20.3873 20.3873 21.5031 21.5031 22.0820 22.0821 22.0821 22.0821 22.5961 22.5961 22.5961 22.5962 22.6941 22.6941 23.0196 23.1723 23.1723 23.1723 23.1723 23.3918 23.3918 23.4791 23.4791 23.5808 23.5808 23.5808 23.5808 23.5808 23.5808 23.5808 23.5808 23.7093 23.7093 23.7093 23.7093 24.3217 24.3842 24.3842 24.3842 24.3842 24.4985 24.4985 24.4985 24.4985 24.4985 24.4985 24.4985 24.4986 24.9376 24.9377 24.9377 24.9377 24.9377 24.9377 24.9377 24.9377 25.0744 25.1263 25.1263 26.0399 26.0399 26.0399 26.0399 26.2701 26.2701 26.5008 26.5008 26.6146 26.7054 26.7054 26.7054 26.7054 26.7926 26.7926 26.7926 26.7926 26.9482 26.9482 26.9482 26.9483 27.0958 27.0959 27.2391 27.2391 27.2391 27.2391 27.2391 27.2391 27.2391 27.2391 27.3321 27.3321 27.9615 27.9615 27.9843 27.9843 27.9843 27.9843 27.9843 27.9843 27.9844 27.9844 28.1990 28.5359 28.5359 28.5359 28.5359 28.5382 28.5382 28.5383 28.5383 29.5452 29.5452 30.1112 30.1112 30.1112 30.1112 30.2033 30.2594 30.2595 30.3362 30.3362 30.8692 30.8693 31.2356 31.2356 31.2356 31.2356 31.6251 31.8592 31.8593 31.8593 31.8593 31.8593 31.8593 31.8593 31.8593 31.8742 31.8742 32.0541 32.0541 32.0542 32.0542 32.4029 32.4029 32.4029 32.4030 32.6760 32.6760 32.7133 32.7133 32.7133 32.7133 33.3289 33.3289 33.3289 33.3289 33.5119 33.5120 33.5120 33.5120 33.6845 33.7048 33.7048 34.1567 34.1567 34.3747 34.3748 34.3748 34.3748 34.4019 34.5578 34.5578 34.5579 34.5579 34.6764 34.6764 34.6764 34.6764 34.6764 34.6764 34.6764 34.6764 34.9033 34.9033 35.0017 35.0017 35.0017 35.0017 35.0017 35.0017 35.0017 35.0017 35.0917 35.0917 35.2415 35.2415 35.4828 35.6070 35.6070 35.9702 35.9702 36.2706 36.2706 36.2706 36.2706 36.2706 36.2706 36.2706 36.2706 36.3311 36.3311 36.3312 36.3312 36.4738 36.4738 36.4738 36.4738 37.0758 37.0758 37.0758 37.0758 37.2204 37.2204 37.2205 37.2205 37.2205 37.2205 37.2205 37.2205 37.4271 37.4271 37.4469 37.6939 37.6939 37.6939 37.6939 38.4058 38.4058 38.7995 38.7995 38.7995 38.7995 38.7995 38.7995 38.7995 38.7995 38.9095 38.9095 38.9095 38.9095 38.9937 38.9937 39.8060 39.8060 39.8060 39.8060 39.8821 39.9958 40.4554 40.4554 40.5826 40.5826 40.7777 40.8908 40.8908 41.0473 41.0473 41.0473 41.0473 41.2024 41.2024 41.2025 41.2025 41.5285 41.5285 41.5285 41.5285 41.5777 41.5777 41.5777 41.5777 41.8574 41.8574 41.9622 41.9622 41.9622 41.9622 41.9911 41.9911 42.0877 42.0877 42.0877 42.0877 42.0877 42.0877 42.0877 42.0877 42.3719 42.3719 42.4376 42.9218 42.9218 43.0222 43.0222 43.0222 43.0222 43.7669 43.7669 43.7765 43.7765 43.7765 43.7765 43.7765 43.7765 43.7765 43.7765 44.2398 44.2398 44.2398 44.2398 44.4222 44.4222 44.4222 44.4223 44.4318 44.4515 44.4515 44.4515 44.4515 44.7247 44.7247 45.0566 45.0566 45.0566 45.0566 45.0566 45.0566 45.0566 45.0566 45.6332 45.6332 45.8029 45.8030 45.8828 45.9154 45.9154 45.9154 45.9154 45.9452 45.9452 46.0054 46.0054 46.0623 46.0623 46.0624 46.0624 46.1579 46.1579 46.1579 46.1579 46.1580 46.1580 46.1581 46.1581 46.2507 46.2507 46.2508 46.2508 46.5007 46.5007 46.7165 46.7165 46.7165 46.7165 46.9507 46.9507 46.9507 46.9507 47.0110 47.0110 47.0110 47.0110 47.0174 47.0174 47.0175 47.0175 47.0176 47.0176 47.0176 47.0176 47.1988 47.1988 47.2538 47.2539 47.2540 47.2540 47.5416 47.5416 47.5416 47.5416 47.5607 47.5607 47.5608 47.5608 47.5608 47.5608 47.5608 47.5608 48.2107 48.3306 48.3306 48.3306 48.3306 48.3306 48.3306 48.3306 48.3307 48.4255 48.4255 48.4255 the Fermi energy is 10.4589 ev ! total energy = -4313.76932891 Ry Harris-Foulkes estimate = -4313.76932892 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -1521.98919424 Ry hartree contribution = 1028.81945984 Ry xc contribution = -682.77598766 Ry ewald contribution = -3137.82349943 Ry smearing contrib. (-TS) = -0.00010742 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00000001 atom 6 type 1 force = 0.00000000 0.00000000 0.00000009 atom 7 type 1 force = 0.00000000 0.00000000 0.00000009 atom 8 type 1 force = 0.00000000 0.00000000 0.00000100 atom 9 type 1 force = 0.00000000 0.00000000 0.00000001 atom 10 type 1 force = 0.00000000 0.00000000 -0.00000009 atom 11 type 1 force = 0.00000000 0.00000000 -0.00000009 atom 12 type 1 force = 0.00000000 0.00000000 -0.00000100 atom 13 type 1 force = -0.00000601 -0.00000601 0.00000073 atom 14 type 1 force = 0.00000356 -0.00000356 -0.00000018 atom 15 type 1 force = -0.00000356 0.00000356 -0.00000018 atom 16 type 1 force = 0.00000601 0.00000601 0.00000073 atom 17 type 1 force = -0.00000646 -0.00000646 0.00000000 atom 18 type 1 force = 0.00000313 -0.00000313 0.00000000 atom 19 type 1 force = -0.00000313 0.00000313 0.00000000 atom 20 type 1 force = 0.00000646 0.00000646 0.00000000 atom 21 type 1 force = -0.00000601 -0.00000601 -0.00000073 atom 22 type 1 force = 0.00000356 -0.00000356 0.00000018 atom 23 type 1 force = -0.00000356 0.00000356 0.00000018 atom 24 type 1 force = 0.00000601 0.00000601 -0.00000073 atom 25 type 2 force = 0.00000184 0.00000184 0.00000000 atom 26 type 2 force = -0.00000715 -0.00000485 0.00000000 atom 27 type 2 force = -0.00000485 -0.00000715 0.00000000 atom 28 type 2 force = -0.00000162 -0.00000162 0.00000000 atom 29 type 2 force = 0.00000208 0.00000208 -0.00000002 atom 30 type 2 force = -0.00000751 -0.00000535 0.00000014 atom 31 type 2 force = -0.00000535 -0.00000751 0.00000014 atom 32 type 2 force = -0.00000134 -0.00000134 -0.00000015 atom 33 type 2 force = 0.00000208 0.00000208 0.00000002 atom 34 type 2 force = -0.00000751 -0.00000535 -0.00000014 atom 35 type 2 force = -0.00000535 -0.00000751 -0.00000014 atom 36 type 2 force = -0.00000134 -0.00000134 0.00000015 atom 37 type 2 force = 0.00000162 0.00000162 0.00000000 atom 38 type 2 force = 0.00000485 0.00000715 0.00000000 atom 39 type 2 force = 0.00000715 0.00000485 0.00000000 atom 40 type 2 force = -0.00000184 -0.00000184 0.00000000 atom 41 type 2 force = 0.00000134 0.00000134 -0.00000015 atom 42 type 2 force = 0.00000535 0.00000751 0.00000014 atom 43 type 2 force = 0.00000751 0.00000535 0.00000014 atom 44 type 2 force = -0.00000208 -0.00000208 -0.00000002 atom 45 type 2 force = 0.00000134 0.00000134 0.00000015 atom 46 type 2 force = 0.00000535 0.00000751 -0.00000014 atom 47 type 2 force = 0.00000751 0.00000535 -0.00000014 atom 48 type 2 force = -0.00000208 -0.00000208 0.00000002 atom 49 type 2 force = -0.00000018 0.00000143 0.00000010 atom 50 type 2 force = -0.00000117 0.00000117 0.00000021 atom 51 type 2 force = -0.00000193 0.00000193 -0.00000026 atom 52 type 2 force = -0.00000143 0.00000018 0.00000010 atom 53 type 2 force = 0.00000007 0.00000108 0.00000000 atom 54 type 2 force = -0.00000140 0.00000140 0.00000000 atom 55 type 2 force = -0.00000201 0.00000201 0.00000000 atom 56 type 2 force = -0.00000108 -0.00000007 0.00000000 atom 57 type 2 force = -0.00000018 0.00000143 -0.00000010 atom 58 type 2 force = -0.00000117 0.00000117 -0.00000021 atom 59 type 2 force = -0.00000193 0.00000193 0.00000026 atom 60 type 2 force = -0.00000143 0.00000018 -0.00000010 atom 61 type 2 force = 0.00000143 -0.00000018 0.00000010 atom 62 type 2 force = 0.00000193 -0.00000193 -0.00000026 atom 63 type 2 force = 0.00000117 -0.00000117 0.00000021 atom 64 type 2 force = 0.00000018 -0.00000143 0.00000010 atom 65 type 2 force = 0.00000108 0.00000007 0.00000000 atom 66 type 2 force = 0.00000201 -0.00000201 0.00000000 atom 67 type 2 force = 0.00000140 -0.00000140 0.00000000 atom 68 type 2 force = -0.00000007 -0.00000108 0.00000000 atom 69 type 2 force = 0.00000143 -0.00000018 -0.00000010 atom 70 type 2 force = 0.00000193 -0.00000193 0.00000026 atom 71 type 2 force = 0.00000117 -0.00000117 -0.00000021 atom 72 type 2 force = 0.00000018 -0.00000143 -0.00000010 Total force = 0.000042 Total SCF correction = 0.000361 SCF correction compared to forces is large: reduce conv_thr to get better values bfgs converged in 4 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03) End of BFGS Geometry Optimization Final energy = -4313.7693289084 Ry Begin final coordinates ATOMIC_POSITIONS (crystal) Ti 0.000000000 0.000000000 0.000000000 Ti 0.500000000 0.000000000 0.000000000 Ti 0.000000000 0.500000000 0.000000000 Ti 0.500000000 0.500000000 0.000000000 Ti 0.000000000 0.000000000 0.333333410 Ti 0.500000000 0.000000000 0.333333336 Ti 0.000000000 0.500000000 0.333333336 Ti 0.500000000 0.500000000 0.333333244 Ti 0.000000000 0.000000000 0.666666620 Ti 0.500000000 0.000000000 0.666666694 Ti 0.000000000 0.500000000 0.666666694 Ti 0.500000000 0.500000000 0.666666786 Ti 0.250000203 0.250000203 0.166666595 Ti 0.750000025 0.249999975 0.166666693 Ti 0.249999975 0.750000025 0.166666693 Ti 0.749999797 0.749999797 0.166666595 Ti 0.250000300 0.250000300 0.500000000 Ti 0.750000071 0.249999929 0.500000000 Ti 0.249999929 0.750000071 0.500000000 Ti 0.749999700 0.749999700 0.500000000 Ti 0.250000203 0.250000203 0.833333385 Ti 0.750000025 0.249999975 0.833333287 Ti 0.249999975 0.750000025 0.833333287 Ti 0.749999797 0.749999797 0.833333385 O 0.152320998 0.152320998 0.000000000 O 0.652322567 0.152322182 0.000000000 O 0.152322182 0.652322567 0.000000000 O 0.652321607 0.652321607 0.000000000 O 0.152320909 0.152320909 0.333333341 O 0.652322645 0.152322247 0.333333331 O 0.152322247 0.652322645 0.333333331 O 0.652321614 0.652321614 0.333333360 O 0.152320909 0.152320909 0.666666689 O 0.652322645 0.152322247 0.666666699 O 0.152322247 0.652322645 0.666666699 O 0.652321614 0.652321614 0.666666670 O 0.347678423 0.347678423 0.000000000 O 0.847677788 0.347677463 0.000000000 O 0.347677463 0.847677788 0.000000000 O 0.847678972 0.847678972 0.000000000 O 0.347678416 0.347678416 0.333333360 O 0.847677723 0.347677385 0.333333331 O 0.347677385 0.847677723 0.333333331 O 0.847679061 0.847679061 0.333333341 O 0.347678416 0.347678416 0.666666670 O 0.847677723 0.347677385 0.666666699 O 0.347677385 0.847677723 0.666666699 O 0.847679061 0.847679061 0.666666689 O 0.402321316 0.097678417 0.166666635 O 0.902321884 0.097678146 0.166666671 O 0.402322050 0.597677920 0.166666637 O 0.902321613 0.597678654 0.166666635 O 0.402321289 0.097678462 0.500000000 O 0.902321936 0.097678094 0.500000000 O 0.402322016 0.597677954 0.500000000 O 0.902321568 0.597678681 0.500000000 O 0.402321316 0.097678417 0.833333345 O 0.902321884 0.097678146 0.833333309 O 0.402322050 0.597677920 0.833333343 O 0.902321613 0.597678654 0.833333345 O 0.097678417 0.402321316 0.166666635 O 0.597677920 0.402322050 0.166666637 O 0.097678146 0.902321884 0.166666671 O 0.597678654 0.902321613 0.166666635 O 0.097678462 0.402321289 0.500000000 O 0.597677954 0.402322016 0.500000000 O 0.097678094 0.902321936 0.500000000 O 0.597678681 0.902321568 0.500000000 O 0.097678417 0.402321316 0.833333345 O 0.597677920 0.402322050 0.833333343 O 0.097678146 0.902321884 0.833333309 O 0.597678654 0.902321613 0.833333345 End final coordinates Writing output data file perfect+electron.save %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/myruns/test1/./tmp/perfect+electron.wfc2" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/myruns/test1/./tmp/perfect+electron.wfc3" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/myruns/test1/./tmp/perfect+electron.wfc4" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/myruns/test1/./tmp/perfect+electron.wfc5" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/myruns/test1/./tmp/perfect+electron.wfc6" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/myruns/test1/./tmp/perfect+electron.wfc7" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/myruns/test1/./tmp/perfect+electron.wfc8" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/myruns/test1/./tmp/perfect+electron.wfc9" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/myruns/test1/./tmp/perfect+electron.wfc10" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/myruns/test1/./tmp/perfect+electron.wfc11" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/myruns/test1/./tmp/perfect+electron.wfc12" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11)