Program PWSCF v.6.3MaX starts on 9Feb2019 at 18:19:26 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 40 processors R & G space division: proc/nbgrp/npool/nimage = 40 Reading input from Mn.scf_279.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 file Mn.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized Fixed quantization axis for GGA: -0.003579 -0.003579 -0.999987 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 280 90 26 18749 3466 552 Max 281 92 27 18751 3468 556 Sum 11203 3645 1067 750011 138689 22153 bravais-lattice index = 0 lattice parameter (alat) = 14.5833 a.u. unit-cell volume = 2387.5141 (a.u.)^3 number of atoms/cell = 29 number of atomic types = 1 number of electrons = 435.00 number of Kohn-Sham states= 524 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 702.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Noncollinear calculation without spin-orbit celldm(1)= 14.583305 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) = ( -0.577350 0.577350 0.577350 ) a(2) = ( 0.577350 -0.577350 0.577350 ) a(3) = ( 0.577350 0.577350 -0.577350 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.000000 0.866025 0.866025 ) b(2) = ( 0.866025 0.000000 0.866025 ) b(3) = ( 0.866025 0.866025 0.000000 ) PseudoPot. # 1 for Mn read from file: /home/mn895/qe/pseudo/Mn.pbe-spn-kjpaw_psl.0.3.1.UPF MD5 check sum: ba19e6d7ccbc12830efad05ba8577d9c Pseudo is Projector augmented-wave + core cor, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Shape of augmentation charge: PSQ Using radial grid of 1187 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 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93805 Mn( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity Time Reversal 0 cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [1,-1,0] Time Reversal 1 cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Mn tau( 2) = ( 0.3670447 0.3670447 0.3670447 ) 3 Mn tau( 3) = ( -0.3670447 -0.3670447 0.3670447 ) 4 Mn tau( 4) = ( -0.3670447 0.3670447 -0.3670447 ) 5 Mn tau( 5) = ( 0.3670447 -0.3670447 -0.3670447 ) 6 Mn tau( 6) = ( -0.1034381 -0.1034381 0.3255563 ) 7 Mn tau( 7) = ( 0.1034381 0.1034381 0.3255563 ) 8 Mn tau( 8) = ( 0.1034381 -0.1034381 -0.3255563 ) 9 Mn tau( 9) = ( -0.1034381 0.1034381 -0.3255563 ) 10 Mn tau( 10) = ( 0.3255563 -0.1034381 -0.1034381 ) 11 Mn tau( 11) = ( 0.3255563 0.1034381 0.1034381 ) 12 Mn tau( 12) = ( -0.3255563 0.1034381 -0.1034381 ) 13 Mn tau( 13) = ( -0.3255563 -0.1034381 0.1034381 ) 14 Mn tau( 14) = ( -0.1034381 0.3255563 -0.1034381 ) 15 Mn tau( 15) = ( 0.1034381 0.3255563 0.1034381 ) 16 Mn tau( 16) = ( -0.1034381 -0.3255563 0.1034381 ) 17 Mn tau( 17) = ( 0.1034381 -0.3255563 -0.1034381 ) 18 Mn tau( 18) = ( 0.7424032 0.7424032 0.0399180 ) 19 Mn tau( 19) = ( -0.7424032 -0.7424032 0.0399180 ) 20 Mn tau( 20) = ( -0.7424032 0.7424032 -0.0399180 ) 21 Mn tau( 21) = ( 0.7424032 -0.7424032 -0.0399180 ) 22 Mn tau( 22) = ( 0.0399180 0.7424032 0.7424032 ) 23 Mn tau( 23) = ( 0.0399180 -0.7424032 -0.7424032 ) 24 Mn tau( 24) = ( -0.0399180 -0.7424032 0.7424032 ) 25 Mn tau( 25) = ( -0.0399180 0.7424032 -0.7424032 ) 26 Mn tau( 26) = ( 0.7424032 0.0399180 0.7424032 ) 27 Mn tau( 27) = ( -0.7424032 0.0399180 -0.7424032 ) 28 Mn tau( 28) = ( 0.7424032 -0.0399180 -0.7424032 ) 29 Mn tau( 29) = ( -0.7424032 -0.0399180 0.7424032 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Mn tau( 2) = ( 0.6357400 0.6357400 0.6357400 ) 3 Mn tau( 3) = ( 0.0000000 0.0000000 -0.6357400 ) 4 Mn tau( 4) = ( 0.0000000 -0.6357400 0.0000000 ) 5 Mn tau( 5) = ( -0.6357400 0.0000000 0.0000000 ) 6 Mn tau( 6) = ( 0.1923600 0.1923600 -0.1791600 ) 7 Mn tau( 7) = ( 0.3715200 0.3715200 0.1791600 ) 8 Mn tau( 8) = ( -0.3715200 -0.1923600 0.0000000 ) 9 Mn tau( 9) = ( -0.1923600 -0.3715200 0.0000000 ) 10 Mn tau( 10) = ( -0.1791600 0.1923600 0.1923600 ) 11 Mn tau( 11) = ( 0.1791600 0.3715200 0.3715200 ) 12 Mn tau( 12) = ( 0.0000000 -0.3715200 -0.1923600 ) 13 Mn tau( 13) = ( 0.0000000 -0.1923600 -0.3715200 ) 14 Mn tau( 14) = ( 0.1923600 -0.1791600 0.1923600 ) 15 Mn tau( 15) = ( 0.3715200 0.1791600 0.3715200 ) 16 Mn tau( 16) = ( -0.1923600 0.0000000 -0.3715200 ) 17 Mn tau( 17) = ( -0.3715200 0.0000000 -0.1923600 ) 18 Mn tau( 18) = ( 0.6775100 0.6775100 1.2858800 ) 19 Mn tau( 19) = ( -0.6083700 -0.6083700 -1.2858800 ) 20 Mn tau( 20) = ( 0.6083700 -0.6775100 0.0000000 ) 21 Mn tau( 21) = ( -0.6775100 0.6083700 0.0000000 ) 22 Mn tau( 22) = ( 1.2858800 0.6775100 0.6775100 ) 23 Mn tau( 23) = ( -1.2858800 -0.6083700 -0.6083700 ) 24 Mn tau( 24) = ( 0.0000000 0.6083700 -0.6775100 ) 25 Mn tau( 25) = ( 0.0000000 -0.6775100 0.6083700 ) 26 Mn tau( 26) = ( 0.6775100 1.2858800 0.6775100 ) 27 Mn tau( 27) = ( -0.6083700 -1.2858800 -0.6083700 ) 28 Mn tau( 28) = ( -0.6775100 0.0000000 0.6083700 ) 29 Mn tau( 29) = ( 0.6083700 0.0000000 -0.6775100 ) number of k points= 6 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( -0.4330127 -0.4330127 0.0000000), wk = 0.1250000 k( 3) = ( -0.8660254 -0.8660254 -0.8660254), wk = 0.1250000 k( 4) = ( 0.4330127 -0.4330127 0.0000000), wk = 0.1250000 k( 5) = ( 0.0000000 0.4330127 -0.4330127), wk = 0.2500000 k( 6) = ( 0.0000000 0.4330127 0.4330127), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000 k( 3) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000 k( 4) = ( -0.5000000 0.5000000 0.0000000), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.2500000 k( 6) = ( 0.5000000 0.0000000 0.0000000), wk = 0.2500000 Dense grid: 750011 G-vectors FFT dimensions: ( 125, 125, 125) Smooth grid: 138689 G-vectors FFT dimensions: ( 72, 72, 72) Dynamical RAM for wfc: 6.92 MB Dynamical RAM for wfc (w. buffer): 48.47 MB Dynamical RAM for str. fact: 0.29 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 3.45 MB Dynamical RAM for qrad: 4.93 MB Dynamical RAM for rho,v,vnew: 9.16 MB Dynamical RAM for rhoin: 3.05 MB Dynamical RAM for rho*nmix: 18.31 MB Dynamical RAM for G-vectors: 1.10 MB Dynamical RAM for h,s,v(r/c): 201.11 MB Dynamical RAM for : 8.35 MB Dynamical RAM for psi: 27.70 MB Dynamical RAM for hpsi: 27.70 MB Dynamical RAM for spsi: 27.70 MB Dynamical RAM for wfcinit/wfcrot: 19.20 MB Dynamical RAM for addusdens: 62.37 MB Dynamical RAM for addusforce: 78.56 MB Dynamical RAM for addusstress: 58.79 MB Estimated static dynamical RAM per process > 93.14 MB Estimated max dynamical RAM per process > 385.68 MB Estimated total dynamical RAM > 15.07 GB Generating pointlists ... new r_m : 0.1207 (alat units) 1.7600 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 434.98555, renormalised to 435.00000 negative rho (up, down): 0.000E+00 4.600E-01 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 12.792580 magnetization : -0.045784 -0.045784 -12.792416 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.792580 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.3670 0.3670 0.3670 charge : 12.810900 magnetization : -0.045850 -0.045850 -12.810736 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.810900 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 3 relative position : -0.3670 -0.3670 0.3670 charge : 12.810900 magnetization : -0.045850 -0.045850 -12.810736 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.810900 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 4 relative position : -0.3670 0.3670 -0.3670 charge : 12.810900 magnetization : -0.045850 -0.045850 -12.810736 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.810900 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 5 relative position : 0.3670 -0.3670 -0.3670 charge : 12.810900 magnetization : -0.045850 -0.045850 -12.810736 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.810900 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 6 relative position : -0.1034 -0.1034 0.3256 charge : 12.902815 magnetization : -0.046179 -0.046179 -12.902650 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.902815 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 7 relative position : 0.1034 0.1034 0.3256 charge : 12.902815 magnetization : -0.046179 -0.046179 -12.902650 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.902815 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 8 relative position : 0.1034 -0.1034 -0.3256 charge : 12.902815 magnetization : -0.046179 -0.046179 -12.902650 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.902815 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 9 relative position : -0.1034 0.1034 -0.3256 charge : 12.902815 magnetization : -0.046179 -0.046179 -12.902650 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.902815 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 10 relative position : 0.3256 -0.1034 -0.1034 charge : 12.902815 magnetization : -0.046179 -0.046179 -12.902650 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.902815 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 11 relative position : 0.3256 0.1034 0.1034 charge : 12.902815 magnetization : -0.046179 -0.046179 -12.902650 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.902815 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 12 relative position : -0.3256 0.1034 -0.1034 charge : 12.902815 magnetization : -0.046179 -0.046179 -12.902650 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.902815 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 13 relative position : -0.3256 -0.1034 0.1034 charge : 12.902815 magnetization : -0.046179 -0.046179 -12.902650 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.902815 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 14 relative position : -0.1034 0.3256 -0.1034 charge : 12.902815 magnetization : -0.046179 -0.046179 -12.902650 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.902815 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 15 relative position : 0.1034 0.3256 0.1034 charge : 12.902815 magnetization : -0.046179 -0.046179 -12.902650 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.902815 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 16 relative position : -0.1034 -0.3256 0.1034 charge : 12.902815 magnetization : -0.046179 -0.046179 -12.902650 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.902815 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 17 relative position : 0.1034 -0.3256 -0.1034 charge : 12.902815 magnetization : -0.046179 -0.046179 -12.902650 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.902815 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 18 relative position : 0.7424 0.7424 0.0399 charge : 12.865337 magnetization : -0.046045 -0.046045 -12.865172 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.865337 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 19 relative position : -0.7424 -0.7424 0.0399 charge : 12.865337 magnetization : -0.046045 -0.046045 -12.865172 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.865337 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 20 relative position : -0.7424 0.7424 -0.0399 charge : 12.865337 magnetization : -0.046045 -0.046045 -12.865172 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.865337 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 21 relative position : 0.7424 -0.7424 -0.0399 charge : 12.865337 magnetization : -0.046045 -0.046045 -12.865172 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.865337 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 22 relative position : 0.0399 0.7424 0.7424 charge : 12.865337 magnetization : -0.046045 -0.046045 -12.865172 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.865337 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 23 relative position : 0.0399 -0.7424 -0.7424 charge : 12.865337 magnetization : -0.046045 -0.046045 -12.865172 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.865337 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 24 relative position : -0.0399 -0.7424 0.7424 charge : 12.865337 magnetization : -0.046045 -0.046045 -12.865172 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.865337 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 25 relative position : -0.0399 0.7424 -0.7424 charge : 12.865337 magnetization : -0.046045 -0.046045 -12.865172 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.865337 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 26 relative position : 0.7424 0.0399 0.7424 charge : 12.865337 magnetization : -0.046045 -0.046045 -12.865172 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.865337 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 27 relative position : -0.7424 0.0399 -0.7424 charge : 12.865337 magnetization : -0.046045 -0.046045 -12.865172 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.865337 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 28 relative position : 0.7424 -0.0399 -0.7424 charge : 12.865337 magnetization : -0.046045 -0.046045 -12.865172 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.865337 179.710000 -135.000000 ============================================================================== ============================================================================== atom number 29 relative position : -0.7424 -0.0399 0.7424 charge : 12.865337 magnetization : -0.046045 -0.046045 -12.865172 magnetization/charge: -0.003579 -0.003579 -0.999987 polar coord.: r, theta, phi [deg] : 12.865337 179.710000 -135.000000 ============================================================================== Starting wfcs are 580 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 21.6 secs Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.3 total cpu time spent up to now is 266.8 secs total energy = -8272.08406574 Ry Harris-Foulkes estimate = -8184.37874345 Ry estimated scf accuracy < 75.53372668 Ry total magnetization = -0.59 -0.59 -164.98 Bohr mag/cell absolute magnetization = 164.98 Bohr mag/cell iteration # 2 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 322.0 secs total energy = -8302.43019919 Ry Harris-Foulkes estimate = -8277.39644344 Ry estimated scf accuracy < 34.49632269 Ry total magnetization = -0.47 -0.47 -131.65 Bohr mag/cell absolute magnetization = 131.68 Bohr mag/cell iteration # 3 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 7.93E-03, avg # of iterations = 10.8 total cpu time spent up to now is 486.4 secs total energy = -8305.43602125 Ry Harris-Foulkes estimate = -8305.57711119 Ry estimated scf accuracy < 4.73508058 Ry total magnetization = -0.37 -0.37 -104.78 Bohr mag/cell absolute magnetization = 105.39 Bohr mag/cell iteration # 4 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 7.5 total cpu time spent up to now is 720.3 secs total energy = -8304.68639261 Ry Harris-Foulkes estimate = -8309.51598666 Ry estimated scf accuracy < 49.00430862 Ry total magnetization = -0.23 -0.23 -63.92 Bohr mag/cell absolute magnetization = 64.69 Bohr mag/cell iteration # 5 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 5.3 total cpu time spent up to now is 850.5 secs total energy = -8308.05308784 Ry Harris-Foulkes estimate = -8308.04951812 Ry estimated scf accuracy < 7.67732709 Ry total magnetization = -0.22 -0.22 -60.73 Bohr mag/cell absolute magnetization = 62.78 Bohr mag/cell iteration # 6 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 896.2 secs total energy = -8308.18967875 Ry Harris-Foulkes estimate = -8308.20461273 Ry estimated scf accuracy < 5.95432132 Ry total magnetization = -0.20 -0.20 -56.80 Bohr mag/cell absolute magnetization = 59.11 Bohr mag/cell iteration # 7 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 942.9 secs total energy = -8308.26283881 Ry Harris-Foulkes estimate = -8308.24857844 Ry estimated scf accuracy < 4.11197010 Ry total magnetization = -0.19 -0.19 -54.35 Bohr mag/cell absolute magnetization = 56.66 Bohr mag/cell iteration # 8 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 9.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 988.7 secs total energy = -8308.32394296 Ry Harris-Foulkes estimate = -8308.28061672 Ry estimated scf accuracy < 3.39260342 Ry total magnetization = -0.19 -0.19 -52.82 Bohr mag/cell absolute magnetization = 55.15 Bohr mag/cell iteration # 9 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.80E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1034.8 secs total energy = -8308.36343063 Ry Harris-Foulkes estimate = -8308.35186077 Ry estimated scf accuracy < 2.69704305 Ry total magnetization = -0.18 -0.18 -50.68 Bohr mag/cell absolute magnetization = 52.94 Bohr mag/cell iteration # 10 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.20E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1080.1 secs total energy = -8308.46799462 Ry Harris-Foulkes estimate = -8308.38649900 Ry estimated scf accuracy < 1.76729966 Ry total magnetization = -0.18 -0.18 -49.31 Bohr mag/cell absolute magnetization = 51.56 Bohr mag/cell iteration # 11 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1126.0 secs total energy = -8308.53263483 Ry Harris-Foulkes estimate = -8308.54128911 Ry estimated scf accuracy < 2.06254810 Ry total magnetization = -0.16 -0.16 -44.38 Bohr mag/cell absolute magnetization = 46.70 Bohr mag/cell iteration # 12 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 10.2 total cpu time spent up to now is 1288.8 secs total energy = -8308.80497713 Ry Harris-Foulkes estimate = -8308.85133092 Ry estimated scf accuracy < 0.91139632 Ry total magnetization = -0.12 -0.12 -32.05 Bohr mag/cell absolute magnetization = 34.12 Bohr mag/cell iteration # 13 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 5.3 total cpu time spent up to now is 1379.7 secs total energy = -8308.82929479 Ry Harris-Foulkes estimate = -8308.85402691 Ry estimated scf accuracy < 0.15884596 Ry total magnetization = -0.11 -0.11 -31.03 Bohr mag/cell absolute magnetization = 33.23 Bohr mag/cell iteration # 14 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.65E-05, avg # of iterations = 8.0 total cpu time spent up to now is 1533.3 secs total energy = -8308.83074864 Ry Harris-Foulkes estimate = -8308.85986886 Ry estimated scf accuracy < 0.59857942 Ry total magnetization = -0.11 -0.11 -30.92 Bohr mag/cell absolute magnetization = 33.05 Bohr mag/cell iteration # 15 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.65E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1579.8 secs total energy = -8308.87272104 Ry Harris-Foulkes estimate = -8308.85050048 Ry estimated scf accuracy < 0.11780600 Ry total magnetization = -0.11 -0.11 -31.66 Bohr mag/cell absolute magnetization = 33.71 Bohr mag/cell iteration # 16 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 4.3 total cpu time spent up to now is 1662.6 secs total energy = -8308.89134020 Ry Harris-Foulkes estimate = -8308.89640197 Ry estimated scf accuracy < 0.46574165 Ry total magnetization = -0.11 -0.11 -30.09 Bohr mag/cell absolute magnetization = 32.14 Bohr mag/cell iteration # 17 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 9.3 total cpu time spent up to now is 1854.5 secs total energy = -8308.95236879 Ry Harris-Foulkes estimate = -8308.96429083 Ry estimated scf accuracy < 0.19023522 Ry total magnetization = -0.09 -0.09 -25.06 Bohr mag/cell absolute magnetization = 27.42 Bohr mag/cell iteration # 18 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 3.8 total cpu time spent up to now is 1929.3 secs total energy = -8308.96088847 Ry Harris-Foulkes estimate = -8308.97839340 Ry estimated scf accuracy < 0.31296585 Ry total magnetization = -0.09 -0.09 -23.99 Bohr mag/cell absolute magnetization = 26.73 Bohr mag/cell iteration # 19 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 6.8 total cpu time spent up to now is 2042.1 secs total energy = -8308.96644695 Ry Harris-Foulkes estimate = -8308.99253169 Ry estimated scf accuracy < 0.43233041 Ry total magnetization = -0.08 -0.08 -22.79 Bohr mag/cell absolute magnetization = 26.28 Bohr mag/cell iteration # 20 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 1.2 total cpu time spent up to now is 2089.8 secs total energy = -8308.97291903 Ry Harris-Foulkes estimate = -8308.98191080 Ry estimated scf accuracy < 0.03232226 Ry total magnetization = -0.08 -0.08 -22.23 Bohr mag/cell absolute magnetization = 26.31 Bohr mag/cell iteration # 21 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.43E-06, avg # of iterations = 6.0 total cpu time spent up to now is 2252.0 secs total energy = -8308.96106027 Ry Harris-Foulkes estimate = -8309.00263813 Ry estimated scf accuracy < 0.77285201 Ry total magnetization = -0.08 -0.08 -23.26 Bohr mag/cell absolute magnetization = 26.51 Bohr mag/cell iteration # 22 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.43E-06, avg # of iterations = 7.5 total cpu time spent up to now is 2426.2 secs total energy = -8308.98247882 Ry Harris-Foulkes estimate = -8308.99016523 Ry estimated scf accuracy < 0.14724301 Ry total magnetization = -0.08 -0.08 -22.29 Bohr mag/cell absolute magnetization = 26.55 Bohr mag/cell iteration # 23 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.43E-06, avg # of iterations = 2.7 total cpu time spent up to now is 2489.0 secs total energy = -8308.98859380 Ry Harris-Foulkes estimate = -8308.98787313 Ry estimated scf accuracy < 0.01532376 Ry total magnetization = -0.08 -0.08 -21.69 Bohr mag/cell absolute magnetization = 26.49 Bohr mag/cell iteration # 24 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 6.0 total cpu time spent up to now is 2622.8 secs total energy = -8308.98715309 Ry Harris-Foulkes estimate = -8308.99454710 Ry estimated scf accuracy < 0.11219660 Ry total magnetization = -0.08 -0.08 -21.26 Bohr mag/cell absolute magnetization = 26.75 Bohr mag/cell iteration # 25 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 8.3 total cpu time spent up to now is 2756.0 secs total energy = -8308.98988426 Ry Harris-Foulkes estimate = -8308.99351599 Ry estimated scf accuracy < 0.08368813 Ry total magnetization = -0.08 -0.08 -21.71 Bohr mag/cell absolute magnetization = 26.73 Bohr mag/cell iteration # 26 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 3.7 total cpu time spent up to now is 2829.7 secs total energy = -8308.99010723 Ry Harris-Foulkes estimate = -8308.99364287 Ry estimated scf accuracy < 0.02715448 Ry total magnetization = -0.08 -0.08 -21.47 Bohr mag/cell absolute magnetization = 26.81 Bohr mag/cell iteration # 27 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 4.8 total cpu time spent up to now is 2916.2 secs total energy = -8308.99308228 Ry Harris-Foulkes estimate = -8308.99329333 Ry estimated scf accuracy < 0.04294045 Ry total magnetization = -0.08 -0.08 -21.71 Bohr mag/cell absolute magnetization = 26.78 Bohr mag/cell iteration # 28 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 6.3 total cpu time spent up to now is 3044.7 secs total energy = -8308.99645147 Ry Harris-Foulkes estimate = -8309.00000135 Ry estimated scf accuracy < 0.06327617 Ry total magnetization = -0.08 -0.08 -20.92 Bohr mag/cell absolute magnetization = 27.33 Bohr mag/cell iteration # 29 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 5.7 total cpu time spent up to now is 3139.2 secs total energy = -8308.99129503 Ry Harris-Foulkes estimate = -8308.99963845 Ry estimated scf accuracy < 0.01765245 Ry total magnetization = -0.07 -0.07 -20.54 Bohr mag/cell absolute magnetization = 27.47 Bohr mag/cell iteration # 30 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 5.2 total cpu time spent up to now is 3239.9 secs total energy = -8308.99605706 Ry Harris-Foulkes estimate = -8308.99717832 Ry estimated scf accuracy < 0.04525632 Ry total magnetization = -0.08 -0.08 -21.30 Bohr mag/cell absolute magnetization = 27.06 Bohr mag/cell iteration # 31 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 3.3 total cpu time spent up to now is 3311.1 secs total energy = -8308.99674797 Ry Harris-Foulkes estimate = -8309.00022392 Ry estimated scf accuracy < 0.06527323 Ry total magnetization = -0.08 -0.08 -20.94 Bohr mag/cell absolute magnetization = 27.31 Bohr mag/cell iteration # 32 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 4.0 total cpu time spent up to now is 3389.5 secs total energy = -8308.99764572 Ry Harris-Foulkes estimate = -8309.00046362 Ry estimated scf accuracy < 0.02067518 Ry total magnetization = -0.07 -0.07 -20.45 Bohr mag/cell absolute magnetization = 27.57 Bohr mag/cell iteration # 33 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3435.7 secs total energy = -8308.99904918 Ry Harris-Foulkes estimate = -8308.99958479 Ry estimated scf accuracy < 0.01465303 Ry total magnetization = -0.08 -0.08 -20.73 Bohr mag/cell absolute magnetization = 27.43 Bohr mag/cell iteration # 34 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3481.5 secs total energy = -8308.99955157 Ry Harris-Foulkes estimate = -8309.00025832 Ry estimated scf accuracy < 0.00712191 Ry total magnetization = -0.07 -0.07 -20.40 Bohr mag/cell absolute magnetization = 27.55 Bohr mag/cell iteration # 35 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 5.5 total cpu time spent up to now is 3573.0 secs total energy = -8308.99902148 Ry Harris-Foulkes estimate = -8309.00047548 Ry estimated scf accuracy < 0.01509828 Ry total magnetization = -0.07 -0.07 -20.42 Bohr mag/cell absolute magnetization = 27.58 Bohr mag/cell iteration # 36 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 3.7 total cpu time spent up to now is 3645.9 secs total energy = -8308.99902870 Ry Harris-Foulkes estimate = -8309.00033085 Ry estimated scf accuracy < 0.01761092 Ry total magnetization = -0.07 -0.07 -20.57 Bohr mag/cell absolute magnetization = 27.54 Bohr mag/cell iteration # 37 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 4.0 total cpu time spent up to now is 3721.7 secs total energy = -8308.99912461 Ry Harris-Foulkes estimate = -8309.00074714 Ry estimated scf accuracy < 0.03203587 Ry total magnetization = -0.07 -0.07 -20.58 Bohr mag/cell absolute magnetization = 27.53 Bohr mag/cell iteration # 38 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 2.2 total cpu time spent up to now is 3778.6 secs total energy = -8308.99993955 Ry Harris-Foulkes estimate = -8309.00051775 Ry estimated scf accuracy < 0.00672457 Ry total magnetization = -0.07 -0.07 -20.36 Bohr mag/cell absolute magnetization = 27.62 Bohr mag/cell iteration # 39 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 1.5 total cpu time spent up to now is 3829.5 secs total energy = -8309.00004825 Ry Harris-Foulkes estimate = -8309.00030490 Ry estimated scf accuracy < 0.00205753 Ry total magnetization = -0.07 -0.07 -20.39 Bohr mag/cell absolute magnetization = 27.60 Bohr mag/cell iteration # 40 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.73E-07, avg # of iterations = 7.7 total cpu time spent up to now is 3955.3 secs total energy = -8308.99978390 Ry Harris-Foulkes estimate = -8309.00072353 Ry estimated scf accuracy < 0.01574818 Ry total magnetization = -0.07 -0.07 -20.41 Bohr mag/cell absolute magnetization = 27.58 Bohr mag/cell iteration # 41 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.73E-07, avg # of iterations = 3.8 total cpu time spent up to now is 4029.7 secs total energy = -8309.00020284 Ry Harris-Foulkes estimate = -8309.00031098 Ry estimated scf accuracy < 0.00242576 Ry total magnetization = -0.07 -0.07 -20.40 Bohr mag/cell absolute magnetization = 27.58 Bohr mag/cell iteration # 42 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.73E-07, avg # of iterations = 8.3 total cpu time spent up to now is 4172.7 secs total energy = -8308.99976834 Ry Harris-Foulkes estimate = -8309.00102836 Ry estimated scf accuracy < 0.02002823 Ry total magnetization = -0.07 -0.07 -20.32 Bohr mag/cell absolute magnetization = 27.59 Bohr mag/cell iteration # 43 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.73E-07, avg # of iterations = 4.7 total cpu time spent up to now is 4258.2 secs total energy = -8309.00030328 Ry Harris-Foulkes estimate = -8309.00046342 Ry estimated scf accuracy < 0.00306141 Ry total magnetization = -0.07 -0.07 -20.34 Bohr mag/cell absolute magnetization = 27.60 Bohr mag/cell iteration # 44 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.73E-07, avg # of iterations = 3.7 total cpu time spent up to now is 4332.5 secs total energy = -8309.00029513 Ry Harris-Foulkes estimate = -8309.00063971 Ry estimated scf accuracy < 0.00567174 Ry total magnetization = -0.07 -0.07 -20.30 Bohr mag/cell absolute magnetization = 27.58 Bohr mag/cell iteration # 45 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.73E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4377.9 secs total energy = -8309.00040467 Ry Harris-Foulkes estimate = -8309.00051744 Ry estimated scf accuracy < 0.00176755 Ry total magnetization = -0.07 -0.07 -20.30 Bohr mag/cell absolute magnetization = 27.59 Bohr mag/cell iteration # 46 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4423.3 secs total energy = -8309.00041018 Ry Harris-Foulkes estimate = -8309.00053607 Ry estimated scf accuracy < 0.00212255 Ry total magnetization = -0.07 -0.07 -20.30 Bohr mag/cell absolute magnetization = 27.58 Bohr mag/cell iteration # 47 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4468.5 secs total energy = -8309.00043012 Ry Harris-Foulkes estimate = -8309.00052592 Ry estimated scf accuracy < 0.00154956 Ry total magnetization = -0.07 -0.07 -20.30 Bohr mag/cell absolute magnetization = 27.59 Bohr mag/cell iteration # 48 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 3.8 total cpu time spent up to now is 4543.8 secs total energy = -8309.00028513 Ry Harris-Foulkes estimate = -8309.00071259 Ry estimated scf accuracy < 0.00590470 Ry total magnetization = -0.07 -0.07 -20.30 Bohr mag/cell absolute magnetization = 27.60 Bohr mag/cell iteration # 49 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 4.0 total cpu time spent up to now is 4623.7 secs total energy = -8309.00013425 Ry Harris-Foulkes estimate = -8309.00100475 Ry estimated scf accuracy < 0.01540249 Ry total magnetization = -0.07 -0.07 -20.28 Bohr mag/cell absolute magnetization = 27.59 Bohr mag/cell iteration # 50 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 4.2 total cpu time spent up to now is 4701.6 secs total energy = -8309.00054099 Ry Harris-Foulkes estimate = -8309.00059228 Ry estimated scf accuracy < 0.00099367 Ry total magnetization = -0.07 -0.07 -20.26 Bohr mag/cell absolute magnetization = 27.58 Bohr mag/cell iteration # 51 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 3.8 total cpu time spent up to now is 4776.3 secs total energy = -8309.00054223 Ry Harris-Foulkes estimate = -8309.00065102 Ry estimated scf accuracy < 0.00184469 Ry total magnetization = -0.07 -0.07 -20.24 Bohr mag/cell absolute magnetization = 27.56 Bohr mag/cell iteration # 52 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4821.6 secs total energy = -8309.00060023 Ry Harris-Foulkes estimate = -8309.00062948 Ry estimated scf accuracy < 0.00065128 Ry total magnetization = -0.07 -0.07 -20.23 Bohr mag/cell absolute magnetization = 27.56 Bohr mag/cell iteration # 53 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 3.7 total cpu time spent up to now is 4894.7 secs total energy = -8309.00055550 Ry Harris-Foulkes estimate = -8309.00073331 Ry estimated scf accuracy < 0.00309520 Ry total magnetization = -0.07 -0.07 -20.22 Bohr mag/cell absolute magnetization = 27.55 Bohr mag/cell iteration # 54 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 3.2 total cpu time spent up to now is 4962.0 secs total energy = -8309.00064815 Ry Harris-Foulkes estimate = -8309.00067919 Ry estimated scf accuracy < 0.00078244 Ry total magnetization = -0.07 -0.07 -20.20 Bohr mag/cell absolute magnetization = 27.55 Bohr mag/cell iteration # 55 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 3.7 total cpu time spent up to now is 5034.1 secs total energy = -8309.00061209 Ry Harris-Foulkes estimate = -8309.00078003 Ry estimated scf accuracy < 0.00309870 Ry total magnetization = -0.07 -0.07 -20.18 Bohr mag/cell absolute magnetization = 27.53 Bohr mag/cell iteration # 56 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 5079.0 secs total energy = -8309.00069207 Ry Harris-Foulkes estimate = -8309.00072156 Ry estimated scf accuracy < 0.00070784 Ry total magnetization = -0.07 -0.07 -20.17 Bohr mag/cell absolute magnetization = 27.53 Bohr mag/cell iteration # 57 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 5123.6 secs total energy = -8309.00073208 Ry Harris-Foulkes estimate = -8309.00071840 Ry estimated scf accuracy < 0.00017621 Ry total magnetization = -0.07 -0.07 -20.16 Bohr mag/cell absolute magnetization = 27.52 Bohr mag/cell iteration # 58 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 4.0 total cpu time spent up to now is 5201.2 secs total energy = -8309.00081399 Ry Harris-Foulkes estimate = -8309.00075246 Ry estimated scf accuracy < 0.00041870 Ry total magnetization = -0.07 -0.07 -20.14 Bohr mag/cell absolute magnetization = 27.51 Bohr mag/cell iteration # 59 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 5.3 total cpu time spent up to now is 5326.9 secs total energy = -8309.00070267 Ry Harris-Foulkes estimate = -8309.00097144 Ry estimated scf accuracy < 0.00245067 Ry total magnetization = -0.07 -0.07 -19.99 Bohr mag/cell absolute magnetization = 27.41 Bohr mag/cell iteration # 60 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 4.8 total cpu time spent up to now is 5427.6 secs total energy = -8309.00080758 Ry Harris-Foulkes estimate = -8309.00081317 Ry estimated scf accuracy < 0.00030073 Ry total magnetization = -0.07 -0.07 -20.08 Bohr mag/cell absolute magnetization = 27.47 Bohr mag/cell iteration # 61 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5473.8 secs total energy = -8309.00078502 Ry Harris-Foulkes estimate = -8309.00082536 Ry estimated scf accuracy < 0.00039246 Ry total magnetization = -0.07 -0.07 -20.08 Bohr mag/cell absolute magnetization = 27.47 Bohr mag/cell iteration # 62 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 2.3 total cpu time spent up to now is 5532.0 secs total energy = -8309.00084725 Ry Harris-Foulkes estimate = -8309.00080570 Ry estimated scf accuracy < 0.00029062 Ry total magnetization = -0.07 -0.07 -20.09 Bohr mag/cell absolute magnetization = 27.48 Bohr mag/cell iteration # 63 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 1.7 total cpu time spent up to now is 5583.6 secs total energy = -8309.00086830 Ry Harris-Foulkes estimate = -8309.00088155 Ry estimated scf accuracy < 0.00046854 Ry total magnetization = -0.07 -0.07 -20.03 Bohr mag/cell absolute magnetization = 27.43 Bohr mag/cell iteration # 64 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 2.8 total cpu time spent up to now is 5646.8 secs total energy = -8309.00093110 Ry Harris-Foulkes estimate = -8309.00090057 Ry estimated scf accuracy < 0.00051878 Ry total magnetization = -0.07 -0.07 -20.00 Bohr mag/cell absolute magnetization = 27.41 Bohr mag/cell iteration # 65 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 4.5 total cpu time spent up to now is 5749.0 secs total energy = -8309.00086789 Ry Harris-Foulkes estimate = -8309.00105549 Ry estimated scf accuracy < 0.00131064 Ry total magnetization = -0.07 -0.07 -19.85 Bohr mag/cell absolute magnetization = 27.30 Bohr mag/cell iteration # 66 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 4.5 total cpu time spent up to now is 5838.9 secs total energy = -8309.00087299 Ry Harris-Foulkes estimate = -8309.00095210 Ry estimated scf accuracy < 0.00061863 Ry total magnetization = -0.07 -0.07 -19.95 Bohr mag/cell absolute magnetization = 27.37 Bohr mag/cell iteration # 67 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5884.0 secs total energy = -8309.00092990 Ry Harris-Foulkes estimate = -8309.00090263 Ry estimated scf accuracy < 0.00026698 Ry total magnetization = -0.07 -0.07 -19.99 Bohr mag/cell absolute magnetization = 27.40 Bohr mag/cell iteration # 68 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5929.1 secs total energy = -8309.00098703 Ry Harris-Foulkes estimate = -8309.00094914 Ry estimated scf accuracy < 0.00032571 Ry total magnetization = -0.07 -0.07 -19.94 Bohr mag/cell absolute magnetization = 27.35 Bohr mag/cell iteration # 69 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 4.3 total cpu time spent up to now is 6030.5 secs total energy = -8309.00095902 Ry Harris-Foulkes estimate = -8309.00110823 Ry estimated scf accuracy < 0.00032279 Ry total magnetization = -0.07 -0.07 -19.74 Bohr mag/cell absolute magnetization = 27.18 Bohr mag/cell iteration # 70 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 4.2 total cpu time spent up to now is 6115.2 secs total energy = -8309.00097807 Ry Harris-Foulkes estimate = -8309.00103390 Ry estimated scf accuracy < 0.00089176 Ry total magnetization = -0.07 -0.07 -19.86 Bohr mag/cell absolute magnetization = 27.28 Bohr mag/cell iteration # 71 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 1.8 total cpu time spent up to now is 6167.9 secs total energy = -8309.00099462 Ry Harris-Foulkes estimate = -8309.00100957 Ry estimated scf accuracy < 0.00034067 Ry total magnetization = -0.07 -0.07 -19.87 Bohr mag/cell absolute magnetization = 27.29 Bohr mag/cell iteration # 72 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6222.7 secs total energy = -8309.00103327 Ry Harris-Foulkes estimate = -8309.00101434 Ry estimated scf accuracy < 0.00037551 Ry total magnetization = -0.07 -0.07 -19.86 Bohr mag/cell absolute magnetization = 27.28 Bohr mag/cell iteration # 73 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 1.2 total cpu time spent up to now is 6269.0 secs total energy = -8309.00107505 Ry Harris-Foulkes estimate = -8309.00105723 Ry estimated scf accuracy < 0.00032343 Ry total magnetization = -0.07 -0.07 -19.81 Bohr mag/cell absolute magnetization = 27.23 Bohr mag/cell iteration # 74 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 4.0 total cpu time spent up to now is 6346.3 secs total energy = -8309.00110935 Ry Harris-Foulkes estimate = -8309.00110727 Ry estimated scf accuracy < 0.00043870 Ry total magnetization = -0.07 -0.07 -19.75 Bohr mag/cell absolute magnetization = 27.17 Bohr mag/cell iteration # 75 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 4.0 total cpu time spent up to now is 6422.4 secs total energy = -8309.00112362 Ry Harris-Foulkes estimate = -8309.00114929 Ry estimated scf accuracy < 0.00072931 Ry total magnetization = -0.07 -0.07 -19.70 Bohr mag/cell absolute magnetization = 27.13 Bohr mag/cell iteration # 76 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 1.2 total cpu time spent up to now is 6469.0 secs total energy = -8309.00110408 Ry Harris-Foulkes estimate = -8309.00114893 Ry estimated scf accuracy < 0.00016499 Ry total magnetization = -0.07 -0.07 -19.68 Bohr mag/cell absolute magnetization = 27.10 Bohr mag/cell iteration # 77 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.79E-08, avg # of iterations = 4.2 total cpu time spent up to now is 6547.5 secs total energy = -8309.00109210 Ry Harris-Foulkes estimate = -8309.00114430 Ry estimated scf accuracy < 0.00104282 Ry total magnetization = -0.07 -0.07 -19.72 Bohr mag/cell absolute magnetization = 27.13 Bohr mag/cell iteration # 78 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.79E-08, avg # of iterations = 1.2 total cpu time spent up to now is 6594.2 secs total energy = -8309.00115940 Ry Harris-Foulkes estimate = -8309.00111797 Ry estimated scf accuracy < 0.00010871 Ry total magnetization = -0.07 -0.07 -19.72 Bohr mag/cell absolute magnetization = 27.13 Bohr mag/cell iteration # 79 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 4.2 total cpu time spent up to now is 6681.3 secs total energy = -8309.00117783 Ry Harris-Foulkes estimate = -8309.00119928 Ry estimated scf accuracy < 0.00055498 Ry total magnetization = -0.07 -0.07 -19.62 Bohr mag/cell absolute magnetization = 27.03 Bohr mag/cell iteration # 80 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 6726.0 secs total energy = -8309.00116983 Ry Harris-Foulkes estimate = -8309.00119074 Ry estimated scf accuracy < 0.00011061 Ry total magnetization = -0.07 -0.07 -19.62 Bohr mag/cell absolute magnetization = 27.02 Bohr mag/cell iteration # 81 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.8 total cpu time spent up to now is 6778.9 secs total energy = -8309.00115744 Ry Harris-Foulkes estimate = -8309.00117989 Ry estimated scf accuracy < 0.00030718 Ry total magnetization = -0.07 -0.07 -19.64 Bohr mag/cell absolute magnetization = 27.04 Bohr mag/cell iteration # 82 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 6824.3 secs total energy = -8309.00117336 Ry Harris-Foulkes estimate = -8309.00117241 Ry estimated scf accuracy < 0.00031082 Ry total magnetization = -0.07 -0.07 -19.65 Bohr mag/cell absolute magnetization = 27.06 Bohr mag/cell iteration # 83 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 3.5 total cpu time spent up to now is 6894.6 secs total energy = -8309.00117887 Ry Harris-Foulkes estimate = -8309.00119599 Ry estimated scf accuracy < 0.00044273 Ry total magnetization = -0.07 -0.07 -19.63 Bohr mag/cell absolute magnetization = 27.03 Bohr mag/cell iteration # 84 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 2.5 total cpu time spent up to now is 6954.3 secs total energy = -8309.00118373 Ry Harris-Foulkes estimate = -8309.00119940 Ry estimated scf accuracy < 0.00037820 Ry total magnetization = -0.07 -0.07 -19.62 Bohr mag/cell absolute magnetization = 27.02 Bohr mag/cell iteration # 85 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7009.1 secs total energy = -8309.00119707 Ry Harris-Foulkes estimate = -8309.00119871 Ry estimated scf accuracy < 0.00024219 Ry total magnetization = -0.07 -0.07 -19.62 Bohr mag/cell absolute magnetization = 27.01 Bohr mag/cell iteration # 86 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 3.3 total cpu time spent up to now is 7077.1 secs total energy = -8309.00119675 Ry Harris-Foulkes estimate = -8309.00121706 Ry estimated scf accuracy < 0.00046170 Ry total magnetization = -0.07 -0.07 -19.60 Bohr mag/cell absolute magnetization = 26.99 Bohr mag/cell iteration # 87 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 7122.1 secs total energy = -8309.00122467 Ry Harris-Foulkes estimate = -8309.00121175 Ry estimated scf accuracy < 0.00019486 Ry total magnetization = -0.07 -0.07 -19.59 Bohr mag/cell absolute magnetization = 26.99 Bohr mag/cell iteration # 88 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 3.3 total cpu time spent up to now is 7190.5 secs total energy = -8309.00122364 Ry Harris-Foulkes estimate = -8309.00124820 Ry estimated scf accuracy < 0.00048745 Ry total magnetization = -0.07 -0.07 -19.56 Bohr mag/cell absolute magnetization = 26.94 Bohr mag/cell iteration # 89 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 3.5 total cpu time spent up to now is 7261.6 secs total energy = -8309.00123116 Ry Harris-Foulkes estimate = -8309.00124809 Ry estimated scf accuracy < 0.00037999 Ry total magnetization = -0.07 -0.07 -19.56 Bohr mag/cell absolute magnetization = 26.94 Bohr mag/cell iteration # 90 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 4.0 total cpu time spent up to now is 7343.8 secs total energy = -8309.00122239 Ry Harris-Foulkes estimate = -8309.00127656 Ry estimated scf accuracy < 0.00106817 Ry total magnetization = -0.07 -0.07 -19.54 Bohr mag/cell absolute magnetization = 26.91 Bohr mag/cell iteration # 91 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 3.7 total cpu time spent up to now is 7416.7 secs total energy = -8309.00125018 Ry Harris-Foulkes estimate = -8309.00125384 Ry estimated scf accuracy < 0.00023537 Ry total magnetization = -0.07 -0.07 -19.54 Bohr mag/cell absolute magnetization = 26.91 Bohr mag/cell iteration # 92 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 3.3 total cpu time spent up to now is 7486.2 secs total energy = -8309.00124999 Ry Harris-Foulkes estimate = -8309.00126922 Ry estimated scf accuracy < 0.00046437 Ry total magnetization = -0.07 -0.07 -19.53 Bohr mag/cell absolute magnetization = 26.90 Bohr mag/cell iteration # 93 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.2 total cpu time spent up to now is 7532.6 secs total energy = -8309.00126299 Ry Harris-Foulkes estimate = -8309.00126781 Ry estimated scf accuracy < 0.00025476 Ry total magnetization = -0.07 -0.07 -19.52 Bohr mag/cell absolute magnetization = 26.89 Bohr mag/cell iteration # 94 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 3.3 total cpu time spent up to now is 7602.3 secs total energy = -8309.00125980 Ry Harris-Foulkes estimate = -8309.00128619 Ry estimated scf accuracy < 0.00065106 Ry total magnetization = -0.07 -0.07 -19.51 Bohr mag/cell absolute magnetization = 26.88 Bohr mag/cell iteration # 95 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 4.2 total cpu time spent up to now is 7686.5 secs total energy = -8309.00125358 Ry Harris-Foulkes estimate = -8309.00131195 Ry estimated scf accuracy < 0.00114099 Ry total magnetization = -0.07 -0.07 -19.50 Bohr mag/cell absolute magnetization = 26.86 Bohr mag/cell iteration # 96 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 3.7 total cpu time spent up to now is 7759.1 secs total energy = -8309.00128862 Ry Harris-Foulkes estimate = -8309.00128629 Ry estimated scf accuracy < 0.00018593 Ry total magnetization = -0.07 -0.07 -19.49 Bohr mag/cell absolute magnetization = 26.85 Bohr mag/cell iteration # 97 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 4.3 total cpu time spent up to now is 7862.6 secs total energy = -8309.00122007 Ry Harris-Foulkes estimate = -8309.00139371 Ry estimated scf accuracy < 0.00347632 Ry total magnetization = -0.07 -0.07 -19.47 Bohr mag/cell absolute magnetization = 26.82 Bohr mag/cell iteration # 98 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 4.7 total cpu time spent up to now is 7968.4 secs total energy = -8309.00130149 Ry Harris-Foulkes estimate = -8309.00132106 Ry estimated scf accuracy < 0.00049384 Ry total magnetization = -0.07 -0.07 -19.46 Bohr mag/cell absolute magnetization = 26.81 Bohr mag/cell iteration # 99 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 4.0 total cpu time spent up to now is 8049.2 secs total energy = -8309.00129225 Ry Harris-Foulkes estimate = -8309.00134595 Ry estimated scf accuracy < 0.00097108 Ry total magnetization = -0.07 -0.07 -19.45 Bohr mag/cell absolute magnetization = 26.80 Bohr mag/cell iteration #100 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 4.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 12.663213 magnetization : -0.010401 -0.010401 -3.028956 magnetization/charge: -0.000821 -0.000821 -0.239193 polar coord.: r, theta, phi [deg] : 3.028992 179.721766 -135.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.3670 0.3670 0.3670 charge : 12.687708 magnetization : -0.010435 -0.010435 -2.674066 magnetization/charge: -0.000822 -0.000822 -0.210760 polar coord.: r, theta, phi [deg] : 2.674107 179.683793 -135.000000 ============================================================================== ============================================================================== atom number 3 relative position : -0.3670 -0.3670 0.3670 charge : 12.687486 magnetization : -0.010523 -0.010523 -2.673939 magnetization/charge: -0.000829 -0.000829 -0.210754 polar coord.: r, theta, phi [deg] : 2.673980 179.681121 -135.000000 ============================================================================== ============================================================================== atom number 4 relative position : -0.3670 0.3670 -0.3670 charge : 12.687931 magnetization : -0.009375 -0.009625 -2.673547 magnetization/charge: -0.000739 -0.000759 -0.210716 polar coord.: r, theta, phi [deg] : 2.673580 179.712065 -134.246430 ============================================================================== ============================================================================== atom number 5 relative position : 0.3670 -0.3670 -0.3670 charge : 12.687931 magnetization : -0.009625 -0.009375 -2.673547 magnetization/charge: -0.000759 -0.000739 -0.210716 polar coord.: r, theta, phi [deg] : 2.673580 179.712065 -135.753570 ============================================================================== ============================================================================== atom number 6 relative position : -0.1034 -0.1034 0.3256 charge : 12.809931 magnetization : 0.001065 0.001065 0.254472 magnetization/charge: 0.000083 0.000083 0.019865 polar coord.: r, theta, phi [deg] : 0.254477 0.339266 45.000000 ============================================================================== ============================================================================== atom number 7 relative position : 0.1034 0.1034 0.3256 charge : 12.810053 magnetization : 0.000492 0.000492 0.203844 magnetization/charge: 0.000038 0.000038 0.015913 polar coord.: r, theta, phi [deg] : 0.203845 0.195570 45.000000 ============================================================================== ============================================================================== atom number 8 relative position : 0.1034 -0.1034 -0.3256 charge : 12.810170 magnetization : 0.001200 0.000785 0.240792 magnetization/charge: 0.000094 0.000061 0.018797 polar coord.: r, theta, phi [deg] : 0.240796 0.341273 33.187759 ============================================================================== ============================================================================== atom number 9 relative position : -0.1034 0.1034 -0.3256 charge : 12.810170 magnetization : 0.000785 0.001200 0.240792 magnetization/charge: 0.000061 0.000094 0.018797 polar coord.: r, theta, phi [deg] : 0.240796 0.341273 56.812241 ============================================================================== ============================================================================== atom number 10 relative position : 0.3256 -0.1034 -0.1034 charge : 12.810209 magnetization : 0.000840 0.000686 0.222895 magnetization/charge: 0.000066 0.000054 0.017400 polar coord.: r, theta, phi [deg] : 0.222898 0.278681 39.250333 ============================================================================== ============================================================================== atom number 11 relative position : 0.3256 0.1034 0.1034 charge : 12.810220 magnetization : 0.000839 0.000947 0.248599 magnetization/charge: 0.000066 0.000074 0.019406 polar coord.: r, theta, phi [deg] : 0.248602 0.291634 48.440373 ============================================================================== ============================================================================== atom number 12 relative position : -0.3256 0.1034 -0.1034 charge : 12.810003 magnetization : 0.001110 0.000657 0.260051 magnetization/charge: 0.000087 0.000051 0.020301 polar coord.: r, theta, phi [deg] : 0.260055 0.284271 30.629219 ============================================================================== ============================================================================== atom number 13 relative position : -0.3256 -0.1034 0.1034 charge : 12.810245 magnetization : 0.000541 0.000937 0.225102 magnetization/charge: 0.000042 0.000073 0.017572 polar coord.: r, theta, phi [deg] : 0.225105 0.275383 60.014848 ============================================================================== ============================================================================== atom number 14 relative position : -0.1034 0.3256 -0.1034 charge : 12.810209 magnetization : 0.000686 0.000840 0.222895 magnetization/charge: 0.000054 0.000066 0.017400 polar coord.: r, theta, phi [deg] : 0.222898 0.278681 50.749667 ============================================================================== ============================================================================== atom number 15 relative position : 0.1034 0.3256 0.1034 charge : 12.810220 magnetization : 0.000947 0.000839 0.248599 magnetization/charge: 0.000074 0.000066 0.019406 polar coord.: r, theta, phi [deg] : 0.248602 0.291634 41.559627 ============================================================================== ============================================================================== atom number 16 relative position : -0.1034 -0.3256 0.1034 charge : 12.810245 magnetization : 0.000937 0.000541 0.225102 magnetization/charge: 0.000073 0.000042 0.017572 polar coord.: r, theta, phi [deg] : 0.225105 0.275383 29.985152 ============================================================================== ============================================================================== atom number 17 relative position : 0.1034 -0.3256 -0.1034 charge : 12.810003 magnetization : 0.000657 0.001110 0.260051 magnetization/charge: 0.000051 0.000087 0.020301 polar coord.: r, theta, phi [deg] : 0.260055 0.284271 59.370781 ============================================================================== ============================================================================== atom number 18 relative position : 0.7424 0.7424 0.0399 charge : 12.753453 magnetization : -0.001567 -0.001567 -0.602459 magnetization/charge: -0.000123 -0.000123 -0.047239 polar coord.: r, theta, phi [deg] : 0.602463 179.789222 -135.000000 ============================================================================== ============================================================================== atom number 19 relative position : -0.7424 -0.7424 0.0399 charge : 12.753570 magnetization : -0.003037 -0.003037 -0.675639 magnetization/charge: -0.000238 -0.000238 -0.052976 polar coord.: r, theta, phi [deg] : 0.675652 179.635806 -135.000000 ============================================================================== ============================================================================== atom number 20 relative position : -0.7424 0.7424 -0.0399 charge : 12.753608 magnetization : -0.002954 -0.003567 -0.681936 magnetization/charge: -0.000232 -0.000280 -0.053470 polar coord.: r, theta, phi [deg] : 0.681952 179.610853 -129.634315 ============================================================================== ============================================================================== atom number 21 relative position : 0.7424 -0.7424 -0.0399 charge : 12.753608 magnetization : -0.003567 -0.002954 -0.681936 magnetization/charge: -0.000280 -0.000232 -0.053470 polar coord.: r, theta, phi [deg] : 0.681952 179.610853 -140.365685 ============================================================================== ============================================================================== atom number 22 relative position : 0.0399 0.7424 0.7424 charge : 12.753236 magnetization : -0.002312 -0.002283 -0.664466 magnetization/charge: -0.000181 -0.000179 -0.052102 polar coord.: r, theta, phi [deg] : 0.664474 179.719827 -135.365437 ============================================================================== ============================================================================== atom number 23 relative position : 0.0399 -0.7424 -0.7424 charge : 12.752989 magnetization : -0.002101 -0.001485 -0.612715 magnetization/charge: -0.000165 -0.000116 -0.048045 polar coord.: r, theta, phi [deg] : 0.612720 179.759396 -144.738506 ============================================================================== ============================================================================== atom number 24 relative position : -0.0399 -0.7424 0.7424 charge : 12.753518 magnetization : -0.001961 -0.002714 -0.642728 magnetization/charge: -0.000154 -0.000213 -0.050396 polar coord.: r, theta, phi [deg] : 0.642736 179.701509 -125.842782 ============================================================================== ============================================================================== atom number 25 relative position : -0.0399 0.7424 -0.7424 charge : 12.753415 magnetization : -0.002493 -0.000772 -0.664502 magnetization/charge: -0.000195 -0.000061 -0.052104 polar coord.: r, theta, phi [deg] : 0.664508 179.775004 -162.791485 ============================================================================== ============================================================================== atom number 26 relative position : 0.7424 0.0399 0.7424 charge : 12.753236 magnetization : -0.002283 -0.002312 -0.664466 magnetization/charge: -0.000179 -0.000181 -0.052102 polar coord.: r, theta, phi [deg] : 0.664474 179.719827 -134.634563 ============================================================================== ============================================================================== atom number 27 relative position : -0.7424 0.0399 -0.7424 charge : 12.752989 magnetization : -0.001485 -0.002101 -0.612715 magnetization/charge: -0.000116 -0.000165 -0.048045 polar coord.: r, theta, phi [deg] : 0.612720 179.759396 -125.261494 ============================================================================== ============================================================================== atom number 28 relative position : 0.7424 -0.0399 -0.7424 charge : 12.753415 magnetization : -0.000772 -0.002493 -0.664502 magnetization/charge: -0.000061 -0.000195 -0.052104 polar coord.: r, theta, phi [deg] : 0.664508 179.775004 -107.208515 ============================================================================== ============================================================================== atom number 29 relative position : -0.7424 -0.0399 0.7424 charge : 12.753518 magnetization : -0.002714 -0.001961 -0.642728 magnetization/charge: -0.000213 -0.000154 -0.050396 polar coord.: r, theta, phi [deg] : 0.642736 179.701509 -144.157218 ============================================================================== total cpu time spent up to now is 8124.3 secs total energy = -8309.00133373 Ry Harris-Foulkes estimate = -8309.00132037 Ry estimated scf accuracy < 0.00010294 Ry total magnetization = -0.07 -0.07 -19.44 Bohr mag/cell absolute magnetization = 26.78 Bohr mag/cell iteration #101 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 4.0 total cpu time spent up to now is 8205.3 secs total energy = -8309.00132708 Ry Harris-Foulkes estimate = -8309.00135558 Ry estimated scf accuracy < 0.00060399 Ry total magnetization = -0.07 -0.07 -19.42 Bohr mag/cell absolute magnetization = 26.75 Bohr mag/cell iteration #102 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 4.0 total cpu time spent up to now is 8282.1 secs total energy = -8309.00133656 Ry Harris-Foulkes estimate = -8309.00135865 Ry estimated scf accuracy < 0.00057752 Ry total magnetization = -0.07 -0.07 -19.41 Bohr mag/cell absolute magnetization = 26.74 Bohr mag/cell iteration #103 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 3.8 total cpu time spent up to now is 8360.1 secs total energy = -8309.00134262 Ry Harris-Foulkes estimate = -8309.00137786 Ry estimated scf accuracy < 0.00077141 Ry total magnetization = -0.07 -0.07 -19.40 Bohr mag/cell absolute magnetization = 26.72 Bohr mag/cell iteration #104 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 4.0 total cpu time spent up to now is 8438.1 secs total energy = -8309.00135253 Ry Harris-Foulkes estimate = -8309.00137713 Ry estimated scf accuracy < 0.00058184 Ry total magnetization = -0.07 -0.07 -19.39 Bohr mag/cell absolute magnetization = 26.71 Bohr mag/cell iteration #105 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 2.8 total cpu time spent up to now is 8501.6 secs total energy = -8309.00137230 Ry Harris-Foulkes estimate = -8309.00137063 Ry estimated scf accuracy < 0.00022080 Ry total magnetization = -0.07 -0.07 -19.39 Bohr mag/cell absolute magnetization = 26.70 Bohr mag/cell iteration #106 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 4.0 total cpu time spent up to now is 8578.5 secs total energy = -8309.00136550 Ry Harris-Foulkes estimate = -8309.00140028 Ry estimated scf accuracy < 0.00077403 Ry total magnetization = -0.07 -0.07 -19.37 Bohr mag/cell absolute magnetization = 26.68 Bohr mag/cell iteration #107 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 2.8 total cpu time spent up to now is 8641.9 secs total energy = -8309.00138353 Ry Harris-Foulkes estimate = -8309.00138748 Ry estimated scf accuracy < 0.00021342 Ry total magnetization = -0.07 -0.07 -19.36 Bohr mag/cell absolute magnetization = 26.67 Bohr mag/cell iteration #108 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 1.0 total cpu time spent up to now is 8687.0 secs total energy = -8309.00138250 Ry Harris-Foulkes estimate = -8309.00138781 Ry estimated scf accuracy < 0.00009718 Ry total magnetization = -0.07 -0.07 -19.36 Bohr mag/cell absolute magnetization = 26.67 Bohr mag/cell iteration #109 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 8732.1 secs total energy = -8309.00141965 Ry Harris-Foulkes estimate = -8309.00138310 Ry estimated scf accuracy < 0.00011437 Ry total magnetization = -0.07 -0.07 -19.37 Bohr mag/cell absolute magnetization = 26.68 Bohr mag/cell iteration #110 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.0 total cpu time spent up to now is 8819.9 secs total energy = -8309.00141287 Ry Harris-Foulkes estimate = -8309.00146790 Ry estimated scf accuracy < 0.00098899 Ry total magnetization = -0.07 -0.07 -19.30 Bohr mag/cell absolute magnetization = 26.58 Bohr mag/cell iteration #111 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.2 total cpu time spent up to now is 8897.9 secs total energy = -8309.00144440 Ry Harris-Foulkes estimate = -8309.00144238 Ry estimated scf accuracy < 0.00014090 Ry total magnetization = -0.07 -0.07 -19.29 Bohr mag/cell absolute magnetization = 26.57 Bohr mag/cell iteration #112 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.7 total cpu time spent up to now is 8959.2 secs total energy = -8309.00144760 Ry Harris-Foulkes estimate = -8309.00144706 Ry estimated scf accuracy < 0.00011600 Ry total magnetization = -0.07 -0.07 -19.29 Bohr mag/cell absolute magnetization = 26.56 Bohr mag/cell iteration #113 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 9004.4 secs total energy = -8309.00144929 Ry Harris-Foulkes estimate = -8309.00144931 Ry estimated scf accuracy < 0.00013025 Ry total magnetization = -0.07 -0.07 -19.29 Bohr mag/cell absolute magnetization = 26.56 Bohr mag/cell iteration #114 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 9049.9 secs total energy = -8309.00144917 Ry Harris-Foulkes estimate = -8309.00145015 Ry estimated scf accuracy < 0.00010605 Ry total magnetization = -0.07 -0.07 -19.28 Bohr mag/cell absolute magnetization = 26.56 Bohr mag/cell iteration #115 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 9094.8 secs total energy = -8309.00145012 Ry Harris-Foulkes estimate = -8309.00145007 Ry estimated scf accuracy < 0.00013151 Ry total magnetization = -0.07 -0.07 -19.29 Bohr mag/cell absolute magnetization = 26.56 Bohr mag/cell iteration #116 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 9140.0 secs total energy = -8309.00144594 Ry Harris-Foulkes estimate = -8309.00145661 Ry estimated scf accuracy < 0.00027866 Ry total magnetization = -0.07 -0.07 -19.28 Bohr mag/cell absolute magnetization = 26.55 Bohr mag/cell iteration #117 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 9184.9 secs total energy = -8309.00145810 Ry Harris-Foulkes estimate = -8309.00145211 Ry estimated scf accuracy < 0.00017449 Ry total magnetization = -0.07 -0.07 -19.28 Bohr mag/cell absolute magnetization = 26.56 Bohr mag/cell iteration #118 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.0 total cpu time spent up to now is 9265.5 secs total energy = -8309.00145790 Ry Harris-Foulkes estimate = -8309.00150085 Ry estimated scf accuracy < 0.00137866 Ry total magnetization = -0.07 -0.07 -19.26 Bohr mag/cell absolute magnetization = 26.53 Bohr mag/cell iteration #119 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.5 total cpu time spent up to now is 9369.1 secs total energy = -8309.00146894 Ry Harris-Foulkes estimate = -8309.00154133 Ry estimated scf accuracy < 0.00151300 Ry total magnetization = -0.07 -0.07 -19.22 Bohr mag/cell absolute magnetization = 26.46 Bohr mag/cell iteration #120 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.5 total cpu time spent up to now is 9453.2 secs total energy = -8309.00150548 Ry Harris-Foulkes estimate = -8309.00150507 Ry estimated scf accuracy < 0.00012302 Ry total magnetization = -0.07 -0.07 -19.22 Bohr mag/cell absolute magnetization = 26.46 Bohr mag/cell iteration #121 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 9498.0 secs total energy = -8309.00149414 Ry Harris-Foulkes estimate = -8309.00150621 Ry estimated scf accuracy < 0.00011891 Ry total magnetization = -0.07 -0.07 -19.22 Bohr mag/cell absolute magnetization = 26.46 Bohr mag/cell iteration #122 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 9542.8 secs total energy = -8309.00149391 Ry Harris-Foulkes estimate = -8309.00149656 Ry estimated scf accuracy < 0.00015804 Ry total magnetization = -0.07 -0.07 -19.23 Bohr mag/cell absolute magnetization = 26.47 Bohr mag/cell iteration #123 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.3 total cpu time spent up to now is 9590.7 secs total energy = -8309.00151802 Ry Harris-Foulkes estimate = -8309.00149765 Ry estimated scf accuracy < 0.00020067 Ry total magnetization = -0.07 -0.07 -19.23 Bohr mag/cell absolute magnetization = 26.47 Bohr mag/cell iteration #124 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.3 total cpu time spent up to now is 9659.0 secs total energy = -8309.00152333 Ry Harris-Foulkes estimate = -8309.00154505 Ry estimated scf accuracy < 0.00076663 Ry total magnetization = -0.07 -0.07 -19.19 Bohr mag/cell absolute magnetization = 26.42 Bohr mag/cell iteration #125 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.8 total cpu time spent up to now is 9738.6 secs total energy = -8309.00152895 Ry Harris-Foulkes estimate = -8309.00156566 Ry estimated scf accuracy < 0.00078024 Ry total magnetization = -0.07 -0.07 -19.17 Bohr mag/cell absolute magnetization = 26.39 Bohr mag/cell iteration #126 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 9793.4 secs total energy = -8309.00156151 Ry Harris-Foulkes estimate = -8309.00155017 Ry estimated scf accuracy < 0.00019402 Ry total magnetization = -0.07 -0.07 -19.17 Bohr mag/cell absolute magnetization = 26.38 Bohr mag/cell iteration #127 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.0 total cpu time spent up to now is 9877.3 secs total energy = -8309.00154197 Ry Harris-Foulkes estimate = -8309.00160367 Ry estimated scf accuracy < 0.00132104 Ry total magnetization = -0.07 -0.07 -19.14 Bohr mag/cell absolute magnetization = 26.35 Bohr mag/cell iteration #128 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.2 total cpu time spent up to now is 9956.6 secs total energy = -8309.00157649 Ry Harris-Foulkes estimate = -8309.00157566 Ry estimated scf accuracy < 0.00014724 Ry total magnetization = -0.07 -0.07 -19.14 Bohr mag/cell absolute magnetization = 26.34 Bohr mag/cell iteration #129 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.5 total cpu time spent up to now is 10016.1 secs total energy = -8309.00158483 Ry Harris-Foulkes estimate = -8309.00158348 Ry estimated scf accuracy < 0.00026604 Ry total magnetization = -0.07 -0.07 -19.13 Bohr mag/cell absolute magnetization = 26.33 Bohr mag/cell iteration #130 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.5 total cpu time spent up to now is 10065.9 secs total energy = -8309.00158621 Ry Harris-Foulkes estimate = -8309.00159818 Ry estimated scf accuracy < 0.00038075 Ry total magnetization = -0.07 -0.07 -19.12 Bohr mag/cell absolute magnetization = 26.31 Bohr mag/cell iteration #131 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.0 total cpu time spent up to now is 10155.8 secs total energy = -8309.00156614 Ry Harris-Foulkes estimate = -8309.00164205 Ry estimated scf accuracy < 0.00160760 Ry total magnetization = -0.07 -0.07 -19.11 Bohr mag/cell absolute magnetization = 26.30 Bohr mag/cell iteration #132 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.5 total cpu time spent up to now is 10246.3 secs total energy = -8309.00161493 Ry Harris-Foulkes estimate = -8309.00161804 Ry estimated scf accuracy < 0.00037320 Ry total magnetization = -0.07 -0.07 -19.09 Bohr mag/cell absolute magnetization = 26.27 Bohr mag/cell iteration #133 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.0 total cpu time spent up to now is 10322.3 secs total energy = -8309.00161731 Ry Harris-Foulkes estimate = -8309.00164385 Ry estimated scf accuracy < 0.00065629 Ry total magnetization = -0.07 -0.07 -19.08 Bohr mag/cell absolute magnetization = 26.25 Bohr mag/cell iteration #134 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.3 total cpu time spent up to now is 10390.8 secs total energy = -8309.00163001 Ry Harris-Foulkes estimate = -8309.00164167 Ry estimated scf accuracy < 0.00039872 Ry total magnetization = -0.07 -0.07 -19.07 Bohr mag/cell absolute magnetization = 26.24 Bohr mag/cell iteration #135 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.7 total cpu time spent up to now is 10453.2 secs total energy = -8309.00163643 Ry Harris-Foulkes estimate = -8309.00164663 Ry estimated scf accuracy < 0.00042085 Ry total magnetization = -0.07 -0.07 -19.07 Bohr mag/cell absolute magnetization = 26.23 Bohr mag/cell iteration #136 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.0 total cpu time spent up to now is 10535.8 secs total energy = -8309.00162362 Ry Harris-Foulkes estimate = -8309.00168153 Ry estimated scf accuracy < 0.00124961 Ry total magnetization = -0.07 -0.07 -19.05 Bohr mag/cell absolute magnetization = 26.21 Bohr mag/cell iteration #137 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.3 total cpu time spent up to now is 10618.3 secs total energy = -8309.00164770 Ry Harris-Foulkes estimate = -8309.00166003 Ry estimated scf accuracy < 0.00039331 Ry total magnetization = -0.07 -0.07 -19.05 Bohr mag/cell absolute magnetization = 26.21 Bohr mag/cell iteration #138 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.8 total cpu time spent up to now is 10743.2 secs total energy = -8309.00156576 Ry Harris-Foulkes estimate = -8309.00178331 Ry estimated scf accuracy < 0.00432753 Ry total magnetization = -0.07 -0.07 -19.03 Bohr mag/cell absolute magnetization = 26.18 Bohr mag/cell iteration #139 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 10877.5 secs total energy = -8309.00163733 Ry Harris-Foulkes estimate = -8309.00174207 Ry estimated scf accuracy < 0.00208530 Ry total magnetization = -0.07 -0.07 -19.02 Bohr mag/cell absolute magnetization = 26.15 Bohr mag/cell iteration #140 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.7 total cpu time spent up to now is 10989.1 secs total energy = -8309.00166995 Ry Harris-Foulkes estimate = -8309.00173341 Ry estimated scf accuracy < 0.00129038 Ry total magnetization = -0.07 -0.07 -19.00 Bohr mag/cell absolute magnetization = 26.13 Bohr mag/cell iteration #141 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.0 total cpu time spent up to now is 11079.1 secs total energy = -8309.00169161 Ry Harris-Foulkes estimate = -8309.00172726 Ry estimated scf accuracy < 0.00087759 Ry total magnetization = -0.07 -0.07 -18.99 Bohr mag/cell absolute magnetization = 26.12 Bohr mag/cell iteration #142 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.2 total cpu time spent up to now is 11171.2 secs total energy = -8309.00169022 Ry Harris-Foulkes estimate = -8309.00175286 Ry estimated scf accuracy < 0.00129724 Ry total magnetization = -0.07 -0.07 -18.98 Bohr mag/cell absolute magnetization = 26.09 Bohr mag/cell iteration #143 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.3 total cpu time spent up to now is 11253.0 secs total energy = -8309.00172435 Ry Harris-Foulkes estimate = -8309.00172699 Ry estimated scf accuracy < 0.00027236 Ry total magnetization = -0.07 -0.07 -18.97 Bohr mag/cell absolute magnetization = 26.08 Bohr mag/cell iteration #144 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.8 total cpu time spent up to now is 11330.4 secs total energy = -8309.00171540 Ry Harris-Foulkes estimate = -8309.00175583 Ry estimated scf accuracy < 0.00099917 Ry total magnetization = -0.07 -0.07 -18.96 Bohr mag/cell absolute magnetization = 26.07 Bohr mag/cell iteration #145 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 11463.2 secs total energy = -8309.00163270 Ry Harris-Foulkes estimate = -8309.00187627 Ry estimated scf accuracy < 0.00496890 Ry total magnetization = -0.07 -0.07 -18.95 Bohr mag/cell absolute magnetization = 26.05 Bohr mag/cell iteration #146 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.7 total cpu time spent up to now is 11582.5 secs total energy = -8309.00174433 Ry Harris-Foulkes estimate = -8309.00176626 Ry estimated scf accuracy < 0.00055130 Ry total magnetization = -0.07 -0.07 -18.94 Bohr mag/cell absolute magnetization = 26.03 Bohr mag/cell iteration #147 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 11724.2 secs total energy = -8309.00155621 Ry Harris-Foulkes estimate = -8309.00201752 Ry estimated scf accuracy < 0.00891879 Ry total magnetization = -0.07 -0.07 -18.91 Bohr mag/cell absolute magnetization = 26.00 Bohr mag/cell iteration #148 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 11865.7 secs total energy = -8309.00176326 Ry Harris-Foulkes estimate = -8309.00182374 Ry estimated scf accuracy < 0.00132249 Ry total magnetization = -0.07 -0.07 -18.90 Bohr mag/cell absolute magnetization = 25.98 Bohr mag/cell iteration #149 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.5 total cpu time spent up to now is 11956.9 secs total energy = -8309.00178170 Ry Harris-Foulkes estimate = -8309.00181963 Ry estimated scf accuracy < 0.00089664 Ry total magnetization = -0.07 -0.07 -18.90 Bohr mag/cell absolute magnetization = 25.96 Bohr mag/cell iteration #150 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.0 total cpu time spent up to now is 12034.9 secs total energy = -8309.00179761 Ry Harris-Foulkes estimate = -8309.00181357 Ry estimated scf accuracy < 0.00041995 Ry total magnetization = -0.07 -0.07 -18.89 Bohr mag/cell absolute magnetization = 25.95 Bohr mag/cell iteration #151 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.3 total cpu time spent up to now is 12135.4 secs total energy = -8309.00176720 Ry Harris-Foulkes estimate = -8309.00186576 Ry estimated scf accuracy < 0.00193347 Ry total magnetization = -0.07 -0.07 -18.88 Bohr mag/cell absolute magnetization = 25.95 Bohr mag/cell iteration #152 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.3 total cpu time spent up to now is 12228.2 secs total energy = -8309.00182044 Ry Harris-Foulkes estimate = -8309.00182968 Ry estimated scf accuracy < 0.00044917 Ry total magnetization = -0.07 -0.07 -18.87 Bohr mag/cell absolute magnetization = 25.93 Bohr mag/cell iteration #153 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 12366.2 secs total energy = -8309.00169780 Ry Harris-Foulkes estimate = -8309.00202403 Ry estimated scf accuracy < 0.00629863 Ry total magnetization = -0.07 -0.07 -18.83 Bohr mag/cell absolute magnetization = 25.87 Bohr mag/cell iteration #154 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 12503.4 secs total energy = -8309.00184521 Ry Harris-Foulkes estimate = -8309.00189355 Ry estimated scf accuracy < 0.00113118 Ry total magnetization = -0.07 -0.07 -18.82 Bohr mag/cell absolute magnetization = 25.85 Bohr mag/cell iteration #155 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.2 total cpu time spent up to now is 12584.7 secs total energy = -8309.00186118 Ry Harris-Foulkes estimate = -8309.00188561 Ry estimated scf accuracy < 0.00069942 Ry total magnetization = -0.07 -0.07 -18.82 Bohr mag/cell absolute magnetization = 25.85 Bohr mag/cell iteration #156 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.3 total cpu time spent up to now is 12694.6 secs total energy = -8309.00181200 Ry Harris-Foulkes estimate = -8309.00197251 Ry estimated scf accuracy < 0.00323637 Ry total magnetization = -0.07 -0.07 -18.80 Bohr mag/cell absolute magnetization = 25.82 Bohr mag/cell iteration #157 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.5 total cpu time spent up to now is 12804.0 secs total energy = -8309.00186974 Ry Harris-Foulkes estimate = -8309.00191864 Ry estimated scf accuracy < 0.00108326 Ry total magnetization = -0.07 -0.07 -18.80 Bohr mag/cell absolute magnetization = 25.81 Bohr mag/cell iteration #158 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.5 total cpu time spent up to now is 12910.2 secs total energy = -8309.00184281 Ry Harris-Foulkes estimate = -8309.00196425 Ry estimated scf accuracy < 0.00252944 Ry total magnetization = -0.07 -0.07 -18.79 Bohr mag/cell absolute magnetization = 25.80 Bohr mag/cell iteration #159 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.2 total cpu time spent up to now is 13036.3 secs total energy = -8309.00186167 Ry Harris-Foulkes estimate = -8309.00196537 Ry estimated scf accuracy < 0.00214428 Ry total magnetization = -0.07 -0.07 -18.78 Bohr mag/cell absolute magnetization = 25.79 Bohr mag/cell iteration #160 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 13171.1 secs total energy = -8309.00183470 Ry Harris-Foulkes estimate = -8309.00202671 Ry estimated scf accuracy < 0.00354450 Ry total magnetization = -0.07 -0.07 -18.77 Bohr mag/cell absolute magnetization = 25.75 Bohr mag/cell iteration #161 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 13305.2 secs total energy = -8309.00187087 Ry Harris-Foulkes estimate = -8309.00199131 Ry estimated scf accuracy < 0.00208480 Ry total magnetization = -0.07 -0.07 -18.76 Bohr mag/cell absolute magnetization = 25.75 Bohr mag/cell iteration #162 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 13462.5 secs total energy = -8309.00172324 Ry Harris-Foulkes estimate = -8309.00221876 Ry estimated scf accuracy < 0.00874079 Ry total magnetization = -0.07 -0.07 -18.73 Bohr mag/cell absolute magnetization = 25.70 Bohr mag/cell iteration #163 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 13606.0 secs total energy = -8309.00196069 Ry Harris-Foulkes estimate = -8309.00198949 Ry estimated scf accuracy < 0.00077581 Ry total magnetization = -0.07 -0.07 -18.72 Bohr mag/cell absolute magnetization = 25.69 Bohr mag/cell iteration #164 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.2 total cpu time spent up to now is 13693.7 secs total energy = -8309.00194059 Ry Harris-Foulkes estimate = -8309.00201815 Ry estimated scf accuracy < 0.00150479 Ry total magnetization = -0.07 -0.07 -18.71 Bohr mag/cell absolute magnetization = 25.67 Bohr mag/cell iteration #165 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 13840.6 secs total energy = -8309.00173802 Ry Harris-Foulkes estimate = -8309.00228530 Ry estimated scf accuracy < 0.01123372 Ry total magnetization = -0.07 -0.07 -18.69 Bohr mag/cell absolute magnetization = 25.64 Bohr mag/cell iteration #166 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 13983.5 secs total energy = -8309.00197185 Ry Harris-Foulkes estimate = -8309.00203949 Ry estimated scf accuracy < 0.00118943 Ry total magnetization = -0.07 -0.07 -18.68 Bohr mag/cell absolute magnetization = 25.63 Bohr mag/cell iteration #167 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 14128.0 secs total energy = -8309.00175259 Ry Harris-Foulkes estimate = -8309.00230612 Ry estimated scf accuracy < 0.01051974 Ry total magnetization = -0.07 -0.07 -18.67 Bohr mag/cell absolute magnetization = 25.61 Bohr mag/cell iteration #168 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 14278.2 secs total energy = -8309.00187445 Ry Harris-Foulkes estimate = -8309.00221255 Ry estimated scf accuracy < 0.00659701 Ry total magnetization = -0.07 -0.07 -18.66 Bohr mag/cell absolute magnetization = 25.59 Bohr mag/cell iteration #169 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 14425.6 secs total energy = -8309.00190635 Ry Harris-Foulkes estimate = -8309.00222203 Ry estimated scf accuracy < 0.00626946 Ry total magnetization = -0.07 -0.07 -18.64 Bohr mag/cell absolute magnetization = 25.56 Bohr mag/cell iteration #170 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 14563.2 secs total energy = -8309.00202251 Ry Harris-Foulkes estimate = -8309.00210986 Ry estimated scf accuracy < 0.00160170 Ry total magnetization = -0.07 -0.07 -18.63 Bohr mag/cell absolute magnetization = 25.54 Bohr mag/cell iteration #171 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 14704.1 secs total energy = -8309.00191813 Ry Harris-Foulkes estimate = -8309.00225104 Ry estimated scf accuracy < 0.00615097 Ry total magnetization = -0.07 -0.07 -18.63 Bohr mag/cell absolute magnetization = 25.54 Bohr mag/cell iteration #172 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 14841.1 secs total energy = -8309.00203947 Ry Harris-Foulkes estimate = -8309.00210879 Ry estimated scf accuracy < 0.00081688 Ry total magnetization = -0.07 -0.07 -18.62 Bohr mag/cell absolute magnetization = 25.52 Bohr mag/cell iteration #173 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 14994.8 secs total energy = -8309.00164513 Ry Harris-Foulkes estimate = -8309.00258862 Ry estimated scf accuracy < 0.01787835 Ry total magnetization = -0.07 -0.07 -18.59 Bohr mag/cell absolute magnetization = 25.50 Bohr mag/cell iteration #174 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.2 total cpu time spent up to now is 15159.8 secs total energy = -8309.00189282 Ry Harris-Foulkes estimate = -8309.00240310 Ry estimated scf accuracy < 0.01010378 Ry total magnetization = -0.07 -0.07 -18.56 Bohr mag/cell absolute magnetization = 25.44 Bohr mag/cell iteration #175 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 15303.5 secs total energy = -8309.00209590 Ry Harris-Foulkes estimate = -8309.00218488 Ry estimated scf accuracy < 0.00160736 Ry total magnetization = -0.07 -0.07 -18.56 Bohr mag/cell absolute magnetization = 25.44 Bohr mag/cell iteration #176 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 15451.9 secs total energy = -8309.00187884 Ry Harris-Foulkes estimate = -8309.00248167 Ry estimated scf accuracy < 0.01117140 Ry total magnetization = -0.07 -0.07 -18.53 Bohr mag/cell absolute magnetization = 25.39 Bohr mag/cell iteration #177 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 15600.4 secs total energy = -8309.00210150 Ry Harris-Foulkes estimate = -8309.00226242 Ry estimated scf accuracy < 0.00314716 Ry total magnetization = -0.07 -0.07 -18.53 Bohr mag/cell absolute magnetization = 25.39 Bohr mag/cell iteration #178 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 15737.2 secs total energy = -8309.00208527 Ry Harris-Foulkes estimate = -8309.00230308 Ry estimated scf accuracy < 0.00443487 Ry total magnetization = -0.07 -0.07 -18.52 Bohr mag/cell absolute magnetization = 25.37 Bohr mag/cell iteration #179 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 15872.3 secs total energy = -8309.00213028 Ry Harris-Foulkes estimate = -8309.00227129 Ry estimated scf accuracy < 0.00280418 Ry total magnetization = -0.07 -0.07 -18.51 Bohr mag/cell absolute magnetization = 25.36 Bohr mag/cell iteration #180 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 16016.8 secs total energy = -8309.00204596 Ry Harris-Foulkes estimate = -8309.00239779 Ry estimated scf accuracy < 0.00661535 Ry total magnetization = -0.07 -0.07 -18.50 Bohr mag/cell absolute magnetization = 25.32 Bohr mag/cell iteration #181 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 16160.4 secs total energy = -8309.00206626 Ry Harris-Foulkes estimate = -8309.00233097 Ry estimated scf accuracy < 0.00389728 Ry total magnetization = -0.07 -0.07 -18.50 Bohr mag/cell absolute magnetization = 25.33 Bohr mag/cell iteration #182 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 16331.8 secs total energy = -8309.00161859 Ry Harris-Foulkes estimate = -8309.00293630 Ry estimated scf accuracy < 0.02249073 Ry total magnetization = -0.07 -0.07 -18.46 Bohr mag/cell absolute magnetization = 25.26 Bohr mag/cell iteration #183 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 16499.2 secs total energy = -8309.00219713 Ry Harris-Foulkes estimate = -8309.00236371 Ry estimated scf accuracy < 0.00324706 Ry total magnetization = -0.07 -0.07 -18.45 Bohr mag/cell absolute magnetization = 25.26 Bohr mag/cell iteration #184 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.7 total cpu time spent up to now is 16622.1 secs total energy = -8309.00219525 Ry Harris-Foulkes estimate = -8309.00233855 Ry estimated scf accuracy < 0.00210121 Ry total magnetization = -0.07 -0.07 -18.44 Bohr mag/cell absolute magnetization = 25.24 Bohr mag/cell iteration #185 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 16783.2 secs total energy = -8309.00165220 Ry Harris-Foulkes estimate = -8309.00301204 Ry estimated scf accuracy < 0.02804139 Ry total magnetization = -0.07 -0.07 -18.41 Bohr mag/cell absolute magnetization = 25.20 Bohr mag/cell iteration #186 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 16940.6 secs total energy = -8309.00226264 Ry Harris-Foulkes estimate = -8309.00236962 Ry estimated scf accuracy < 0.00174018 Ry total magnetization = -0.07 -0.07 -18.40 Bohr mag/cell absolute magnetization = 25.19 Bohr mag/cell iteration #187 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.2 total cpu time spent up to now is 17096.1 secs total energy = -8309.00197021 Ry Harris-Foulkes estimate = -8309.00270512 Ry estimated scf accuracy < 0.01375752 Ry total magnetization = -0.07 -0.07 -18.39 Bohr mag/cell absolute magnetization = 25.17 Bohr mag/cell iteration #188 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.2 total cpu time spent up to now is 17260.9 secs total energy = -8309.00201899 Ry Harris-Foulkes estimate = -8309.00267787 Ry estimated scf accuracy < 0.01223046 Ry total magnetization = -0.07 -0.07 -18.38 Bohr mag/cell absolute magnetization = 25.15 Bohr mag/cell iteration #189 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 17438.1 secs total energy = -8309.00192144 Ry Harris-Foulkes estimate = -8309.00287057 Ry estimated scf accuracy < 0.01849807 Ry total magnetization = -0.07 -0.07 -18.35 Bohr mag/cell absolute magnetization = 25.10 Bohr mag/cell iteration #190 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.2 total cpu time spent up to now is 17602.4 secs total energy = -8309.00226421 Ry Harris-Foulkes estimate = -8309.00251660 Ry estimated scf accuracy < 0.00435454 Ry total magnetization = -0.07 -0.07 -18.34 Bohr mag/cell absolute magnetization = 25.08 Bohr mag/cell iteration #191 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 17757.7 secs total energy = -8309.00202466 Ry Harris-Foulkes estimate = -8309.00282542 Ry estimated scf accuracy < 0.01481847 Ry total magnetization = -0.07 -0.07 -18.34 Bohr mag/cell absolute magnetization = 25.08 Bohr mag/cell iteration #192 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 17908.4 secs total energy = -8309.00236404 Ry Harris-Foulkes estimate = -8309.00246415 Ry estimated scf accuracy < 0.00136930 Ry total magnetization = -0.07 -0.07 -18.32 Bohr mag/cell absolute magnetization = 25.05 Bohr mag/cell iteration #193 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 18061.9 secs total energy = -8309.00197762 Ry Harris-Foulkes estimate = -8309.00286636 Ry estimated scf accuracy < 0.01575685 Ry total magnetization = -0.07 -0.07 -18.32 Bohr mag/cell absolute magnetization = 25.05 Bohr mag/cell iteration #194 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 18253.7 secs total energy = -8309.00174131 Ry Harris-Foulkes estimate = -8309.00325175 Ry estimated scf accuracy < 0.02976517 Ry total magnetization = -0.07 -0.07 -18.28 Bohr mag/cell absolute magnetization = 24.99 Bohr mag/cell iteration #195 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 18425.4 secs total energy = -8309.00238421 Ry Harris-Foulkes estimate = -8309.00253670 Ry estimated scf accuracy < 0.00199660 Ry total magnetization = -0.07 -0.07 -18.28 Bohr mag/cell absolute magnetization = 24.98 Bohr mag/cell iteration #196 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 18608.6 secs total energy = -8309.00179791 Ry Harris-Foulkes estimate = -8309.00329001 Ry estimated scf accuracy < 0.02659898 Ry total magnetization = -0.06 -0.06 -18.23 Bohr mag/cell absolute magnetization = 24.92 Bohr mag/cell iteration #197 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.5 total cpu time spent up to now is 18796.2 secs total energy = -8309.00235261 Ry Harris-Foulkes estimate = -8309.00274175 Ry estimated scf accuracy < 0.00737409 Ry total magnetization = -0.06 -0.06 -18.22 Bohr mag/cell absolute magnetization = 24.91 Bohr mag/cell iteration #198 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 18953.8 secs total energy = -8309.00236735 Ry Harris-Foulkes estimate = -8309.00276799 Ry estimated scf accuracy < 0.00803307 Ry total magnetization = -0.06 -0.06 -18.21 Bohr mag/cell absolute magnetization = 24.89 Bohr mag/cell iteration #199 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 19096.4 secs total energy = -8309.00250018 Ry Harris-Foulkes estimate = -8309.00265119 Ry estimated scf accuracy < 0.00311313 Ry total magnetization = -0.06 -0.06 -18.20 Bohr mag/cell absolute magnetization = 24.87 Bohr mag/cell iteration #200 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 12.663780 magnetization : -0.010347 -0.010347 -3.041417 magnetization/charge: -0.000817 -0.000817 -0.240167 polar coord.: r, theta, phi [deg] : 3.041452 179.724332 -135.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.3670 0.3670 0.3670 charge : 12.686690 magnetization : -0.010753 -0.010753 -2.676786 magnetization/charge: -0.000848 -0.000848 -0.210992 polar coord.: r, theta, phi [deg] : 2.676829 179.674513 -135.000000 ============================================================================== ============================================================================== atom number 3 relative position : -0.3670 -0.3670 0.3670 charge : 12.686866 magnetization : -0.010940 -0.010940 -2.677001 magnetization/charge: -0.000862 -0.000862 -0.211006 polar coord.: r, theta, phi [deg] : 2.677046 179.668877 -135.000000 ============================================================================== ============================================================================== atom number 4 relative position : -0.3670 0.3670 -0.3670 charge : 12.686617 magnetization : -0.009265 -0.009608 -2.676486 magnetization/charge: -0.000730 -0.000757 -0.210969 polar coord.: r, theta, phi [deg] : 2.676519 179.714275 -133.957336 ============================================================================== ============================================================================== atom number 5 relative position : 0.3670 -0.3670 -0.3670 charge : 12.686617 magnetization : -0.009608 -0.009265 -2.676486 magnetization/charge: -0.000757 -0.000730 -0.210969 polar coord.: r, theta, phi [deg] : 2.676519 179.714275 -136.042664 ============================================================================== ============================================================================== atom number 6 relative position : -0.1034 -0.1034 0.3256 charge : 12.809844 magnetization : 0.001139 0.001139 0.260543 magnetization/charge: 0.000089 0.000089 0.020339 polar coord.: r, theta, phi [deg] : 0.260548 0.354072 45.000000 ============================================================================== ============================================================================== atom number 7 relative position : 0.1034 0.1034 0.3256 charge : 12.809513 magnetization : 0.000116 0.000116 0.161205 magnetization/charge: 0.000009 0.000009 0.012585 polar coord.: r, theta, phi [deg] : 0.161205 0.058237 45.000000 ============================================================================== ============================================================================== atom number 8 relative position : 0.1034 -0.1034 -0.3256 charge : 12.810670 magnetization : 0.001354 0.000624 0.219793 magnetization/charge: 0.000106 0.000049 0.017157 polar coord.: r, theta, phi [deg] : 0.219798 0.388603 24.765840 ============================================================================== ============================================================================== atom number 9 relative position : -0.1034 0.1034 -0.3256 charge : 12.810670 magnetization : 0.000624 0.001354 0.219793 magnetization/charge: 0.000049 0.000106 0.017157 polar coord.: r, theta, phi [deg] : 0.219798 0.388603 65.234160 ============================================================================== ============================================================================== atom number 10 relative position : 0.3256 -0.1034 -0.1034 charge : 12.810465 magnetization : 0.000732 0.000460 0.190793 magnetization/charge: 0.000057 0.000036 0.014894 polar coord.: r, theta, phi [deg] : 0.190795 0.259529 32.150336 ============================================================================== ============================================================================== atom number 11 relative position : 0.3256 0.1034 0.1034 charge : 12.809678 magnetization : 0.000724 0.000926 0.233261 magnetization/charge: 0.000056 0.000072 0.018210 polar coord.: r, theta, phi [deg] : 0.233264 0.288645 51.989233 ============================================================================== ============================================================================== atom number 12 relative position : -0.3256 0.1034 -0.1034 charge : 12.809972 magnetization : 0.001270 0.000345 0.245202 magnetization/charge: 0.000099 0.000027 0.019142 polar coord.: r, theta, phi [deg] : 0.245206 0.307469 15.200531 ============================================================================== ============================================================================== atom number 13 relative position : -0.3256 -0.1034 0.1034 charge : 12.810636 magnetization : 0.000099 0.000874 0.188762 magnetization/charge: 0.000008 0.000068 0.014735 polar coord.: r, theta, phi [deg] : 0.188764 0.267134 83.512912 ============================================================================== ============================================================================== atom number 14 relative position : -0.1034 0.3256 -0.1034 charge : 12.810465 magnetization : 0.000460 0.000732 0.190793 magnetization/charge: 0.000036 0.000057 0.014894 polar coord.: r, theta, phi [deg] : 0.190795 0.259529 57.849664 ============================================================================== ============================================================================== atom number 15 relative position : 0.1034 0.3256 0.1034 charge : 12.809678 magnetization : 0.000926 0.000724 0.233261 magnetization/charge: 0.000072 0.000056 0.018210 polar coord.: r, theta, phi [deg] : 0.233264 0.288645 38.010767 ============================================================================== ============================================================================== atom number 16 relative position : -0.1034 -0.3256 0.1034 charge : 12.810636 magnetization : 0.000874 0.000099 0.188762 magnetization/charge: 0.000068 0.000008 0.014735 polar coord.: r, theta, phi [deg] : 0.188764 0.267134 6.487088 ============================================================================== ============================================================================== atom number 17 relative position : 0.1034 -0.3256 -0.1034 charge : 12.809972 magnetization : 0.000345 0.001270 0.245202 magnetization/charge: 0.000027 0.000099 0.019142 polar coord.: r, theta, phi [deg] : 0.245206 0.307469 74.799469 ============================================================================== ============================================================================== atom number 18 relative position : 0.7424 0.7424 0.0399 charge : 12.752913 magnetization : -0.000237 -0.000237 -0.428307 magnetization/charge: -0.000019 -0.000019 -0.033585 polar coord.: r, theta, phi [deg] : 0.428308 179.955172 -135.000000 ============================================================================== ============================================================================== atom number 19 relative position : -0.7424 -0.7424 0.0399 charge : 12.754065 magnetization : -0.003405 -0.003405 -0.591291 magnetization/charge: -0.000267 -0.000267 -0.046361 polar coord.: r, theta, phi [deg] : 0.591310 179.533337 -135.000000 ============================================================================== ============================================================================== atom number 20 relative position : -0.7424 0.7424 -0.0399 charge : 12.752353 magnetization : -0.003126 -0.004871 -0.588145 magnetization/charge: -0.000245 -0.000382 -0.046121 polar coord.: r, theta, phi [deg] : 0.588174 179.436194 -122.686972 ============================================================================== ============================================================================== atom number 21 relative position : 0.7424 -0.7424 -0.0399 charge : 12.752353 magnetization : -0.004871 -0.003126 -0.588145 magnetization/charge: -0.000382 -0.000245 -0.046121 polar coord.: r, theta, phi [deg] : 0.588174 179.436194 -147.313028 ============================================================================== ============================================================================== atom number 22 relative position : 0.0399 0.7424 0.7424 charge : 12.752852 magnetization : -0.002067 -0.001942 -0.566974 magnetization/charge: -0.000162 -0.000152 -0.044459 polar coord.: r, theta, phi [deg] : 0.566981 179.713363 -136.778594 ============================================================================== ============================================================================== atom number 23 relative position : 0.0399 -0.7424 -0.7424 charge : 12.752658 magnetization : -0.001471 0.000310 -0.456524 magnetization/charge: -0.000115 0.000024 -0.035798 polar coord.: r, theta, phi [deg] : 0.456526 179.811369 168.086165 ============================================================================== ============================================================================== atom number 24 relative position : -0.0399 -0.7424 0.7424 charge : 12.752566 magnetization : -0.000650 -0.002566 -0.507828 magnetization/charge: -0.000051 -0.000201 -0.039822 polar coord.: r, theta, phi [deg] : 0.507834 179.701353 -104.213426 ============================================================================== ============================================================================== atom number 25 relative position : -0.0399 0.7424 -0.7424 charge : 12.752766 magnetization : -0.002269 0.001764 -0.567594 magnetization/charge: -0.000178 0.000138 -0.044508 polar coord.: r, theta, phi [deg] : 0.567601 179.709929 142.134476 ============================================================================== ============================================================================== atom number 26 relative position : 0.7424 0.0399 0.7424 charge : 12.752852 magnetization : -0.001942 -0.002067 -0.566974 magnetization/charge: -0.000152 -0.000162 -0.044459 polar coord.: r, theta, phi [deg] : 0.566981 179.713363 -133.221406 ============================================================================== ============================================================================== atom number 27 relative position : -0.7424 0.0399 -0.7424 charge : 12.752658 magnetization : 0.000310 -0.001471 -0.456524 magnetization/charge: 0.000024 -0.000115 -0.035798 polar coord.: r, theta, phi [deg] : 0.456526 179.811369 -78.086165 ============================================================================== ============================================================================== atom number 28 relative position : 0.7424 -0.0399 -0.7424 charge : 12.752766 magnetization : 0.001764 -0.002269 -0.567594 magnetization/charge: 0.000138 -0.000178 -0.044508 polar coord.: r, theta, phi [deg] : 0.567601 179.709929 -52.134476 ============================================================================== ============================================================================== atom number 29 relative position : -0.7424 -0.0399 0.7424 charge : 12.752566 magnetization : -0.002566 -0.000650 -0.507828 magnetization/charge: -0.000201 -0.000051 -0.039822 polar coord.: r, theta, phi [deg] : 0.507834 179.701353 -165.786574 ============================================================================== total cpu time spent up to now is 19242.8 secs total energy = -8309.00241710 Ry Harris-Foulkes estimate = -8309.00277813 Ry estimated scf accuracy < 0.00702174 Ry total magnetization = -0.06 -0.06 -18.19 Bohr mag/cell absolute magnetization = 24.84 Bohr mag/cell iteration #201 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 19388.3 secs total energy = -8309.00240752 Ry Harris-Foulkes estimate = -8309.00272152 Ry estimated scf accuracy < 0.00454158 Ry total magnetization = -0.06 -0.06 -18.19 Bohr mag/cell absolute magnetization = 24.85 Bohr mag/cell iteration #202 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.2 total cpu time spent up to now is 19576.1 secs total energy = -8309.00177120 Ry Harris-Foulkes estimate = -8309.00354736 Ry estimated scf accuracy < 0.03142737 Ry total magnetization = -0.06 -0.06 -18.15 Bohr mag/cell absolute magnetization = 24.77 Bohr mag/cell iteration #203 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 19754.6 secs total energy = -8309.00247575 Ry Harris-Foulkes estimate = -8309.00285888 Ry estimated scf accuracy < 0.00726401 Ry total magnetization = -0.06 -0.06 -18.15 Bohr mag/cell absolute magnetization = 24.78 Bohr mag/cell iteration #204 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 19896.9 secs total energy = -8309.00253073 Ry Harris-Foulkes estimate = -8309.00272866 Ry estimated scf accuracy < 0.00223397 Ry total magnetization = -0.06 -0.06 -18.13 Bohr mag/cell absolute magnetization = 24.75 Bohr mag/cell iteration #205 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.2 total cpu time spent up to now is 20084.9 secs total energy = -8309.00148080 Ry Harris-Foulkes estimate = -8309.00401815 Ry estimated scf accuracy < 0.05208730 Ry total magnetization = -0.06 -0.06 -18.09 Bohr mag/cell absolute magnetization = 24.69 Bohr mag/cell iteration #206 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 20261.2 secs total energy = -8309.00267995 Ry Harris-Foulkes estimate = -8309.00278194 Ry estimated scf accuracy < 0.00183806 Ry total magnetization = -0.06 -0.06 -18.09 Bohr mag/cell absolute magnetization = 24.68 Bohr mag/cell iteration #207 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 20409.1 secs total energy = -8309.00246149 Ry Harris-Foulkes estimate = -8309.00304084 Ry estimated scf accuracy < 0.01092740 Ry total magnetization = -0.06 -0.06 -18.07 Bohr mag/cell absolute magnetization = 24.67 Bohr mag/cell iteration #208 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 20564.9 secs total energy = -8309.00246722 Ry Harris-Foulkes estimate = -8309.00304453 Ry estimated scf accuracy < 0.01040245 Ry total magnetization = -0.06 -0.06 -18.06 Bohr mag/cell absolute magnetization = 24.64 Bohr mag/cell iteration #209 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 20733.9 secs total energy = -8309.00222694 Ry Harris-Foulkes estimate = -8309.00341658 Ry estimated scf accuracy < 0.02292049 Ry total magnetization = -0.06 -0.06 -18.02 Bohr mag/cell absolute magnetization = 24.59 Bohr mag/cell iteration #210 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 20900.8 secs total energy = -8309.00264241 Ry Harris-Foulkes estimate = -8309.00299412 Ry estimated scf accuracy < 0.00623091 Ry total magnetization = -0.06 -0.06 -18.01 Bohr mag/cell absolute magnetization = 24.56 Bohr mag/cell iteration #211 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 21065.8 secs total energy = -8309.00235549 Ry Harris-Foulkes estimate = -8309.00337460 Ry estimated scf accuracy < 0.01918405 Ry total magnetization = -0.06 -0.06 -18.00 Bohr mag/cell absolute magnetization = 24.55 Bohr mag/cell iteration #212 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 21221.2 secs total energy = -8309.00282402 Ry Harris-Foulkes estimate = -8309.00290036 Ry estimated scf accuracy < 0.00143996 Ry total magnetization = -0.06 -0.06 -17.99 Bohr mag/cell absolute magnetization = 24.53 Bohr mag/cell iteration #213 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 21367.1 secs total energy = -8309.00255269 Ry Harris-Foulkes estimate = -8309.00315860 Ry estimated scf accuracy < 0.01038302 Ry total magnetization = -0.06 -0.06 -17.99 Bohr mag/cell absolute magnetization = 24.53 Bohr mag/cell iteration #214 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 21559.3 secs total energy = -8309.00205286 Ry Harris-Foulkes estimate = -8309.00384898 Ry estimated scf accuracy < 0.03568326 Ry total magnetization = -0.06 -0.06 -17.95 Bohr mag/cell absolute magnetization = 24.46 Bohr mag/cell iteration #215 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 21734.2 secs total energy = -8309.00286757 Ry Harris-Foulkes estimate = -8309.00296867 Ry estimated scf accuracy < 0.00122600 Ry total magnetization = -0.06 -0.06 -17.94 Bohr mag/cell absolute magnetization = 24.45 Bohr mag/cell iteration #216 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 21919.1 secs total energy = -8309.00216844 Ry Harris-Foulkes estimate = -8309.00387146 Ry estimated scf accuracy < 0.03192148 Ry total magnetization = -0.06 -0.06 -17.89 Bohr mag/cell absolute magnetization = 24.39 Bohr mag/cell iteration #217 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.5 total cpu time spent up to now is 22110.8 secs total energy = -8309.00281795 Ry Harris-Foulkes estimate = -8309.00324817 Ry estimated scf accuracy < 0.00816541 Ry total magnetization = -0.06 -0.06 -17.88 Bohr mag/cell absolute magnetization = 24.36 Bohr mag/cell iteration #218 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 22260.3 secs total energy = -8309.00287423 Ry Harris-Foulkes estimate = -8309.00324961 Ry estimated scf accuracy < 0.00745843 Ry total magnetization = -0.06 -0.06 -17.86 Bohr mag/cell absolute magnetization = 24.34 Bohr mag/cell iteration #219 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 22399.1 secs total energy = -8309.00304819 Ry Harris-Foulkes estimate = -8309.00310334 Ry estimated scf accuracy < 0.00159879 Ry total magnetization = -0.06 -0.06 -17.85 Bohr mag/cell absolute magnetization = 24.32 Bohr mag/cell iteration #220 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 22519.1 secs total energy = -8309.00303053 Ry Harris-Foulkes estimate = -8309.00315565 Ry estimated scf accuracy < 0.00286732 Ry total magnetization = -0.06 -0.06 -17.84 Bohr mag/cell absolute magnetization = 24.29 Bohr mag/cell iteration #221 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.8 total cpu time spent up to now is 22644.7 secs total energy = -8309.00301662 Ry Harris-Foulkes estimate = -8309.00316453 Ry estimated scf accuracy < 0.00273347 Ry total magnetization = -0.06 -0.06 -17.84 Bohr mag/cell absolute magnetization = 24.29 Bohr mag/cell iteration #222 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 22804.3 secs total energy = -8309.00261681 Ry Harris-Foulkes estimate = -8309.00371704 Ry estimated scf accuracy < 0.02094816 Ry total magnetization = -0.06 -0.06 -17.79 Bohr mag/cell absolute magnetization = 24.22 Bohr mag/cell iteration #223 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 22964.6 secs total energy = -8309.00304105 Ry Harris-Foulkes estimate = -8309.00331878 Ry estimated scf accuracy < 0.00561910 Ry total magnetization = -0.06 -0.06 -17.79 Bohr mag/cell absolute magnetization = 24.22 Bohr mag/cell iteration #224 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.7 total cpu time spent up to now is 23090.3 secs total energy = -8309.00312916 Ry Harris-Foulkes estimate = -8309.00320513 Ry estimated scf accuracy < 0.00108304 Ry total magnetization = -0.06 -0.06 -17.78 Bohr mag/cell absolute magnetization = 24.20 Bohr mag/cell iteration #225 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 23273.5 secs total energy = -8309.00239434 Ry Harris-Foulkes estimate = -8309.00417617 Ry estimated scf accuracy < 0.03498627 Ry total magnetization = -0.06 -0.06 -17.73 Bohr mag/cell absolute magnetization = 24.12 Bohr mag/cell iteration #226 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 23452.1 secs total energy = -8309.00325714 Ry Harris-Foulkes estimate = -8309.00332249 Ry estimated scf accuracy < 0.00182679 Ry total magnetization = -0.06 -0.06 -17.72 Bohr mag/cell absolute magnetization = 24.10 Bohr mag/cell iteration #227 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 23584.4 secs total energy = -8309.00321095 Ry Harris-Foulkes estimate = -8309.00340901 Ry estimated scf accuracy < 0.00422828 Ry total magnetization = -0.06 -0.06 -17.70 Bohr mag/cell absolute magnetization = 24.09 Bohr mag/cell iteration #228 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 23720.4 secs total energy = -8309.00323932 Ry Harris-Foulkes estimate = -8309.00340721 Ry estimated scf accuracy < 0.00350069 Ry total magnetization = -0.06 -0.06 -17.69 Bohr mag/cell absolute magnetization = 24.07 Bohr mag/cell iteration #229 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 23870.5 secs total energy = -8309.00310642 Ry Harris-Foulkes estimate = -8309.00364756 Ry estimated scf accuracy < 0.01077106 Ry total magnetization = -0.06 -0.06 -17.66 Bohr mag/cell absolute magnetization = 24.02 Bohr mag/cell iteration #230 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 24021.0 secs total energy = -8309.00329083 Ry Harris-Foulkes estimate = -8309.00350010 Ry estimated scf accuracy < 0.00431403 Ry total magnetization = -0.06 -0.06 -17.64 Bohr mag/cell absolute magnetization = 23.99 Bohr mag/cell iteration #231 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 24171.8 secs total energy = -8309.00315101 Ry Harris-Foulkes estimate = -8309.00371938 Ry estimated scf accuracy < 0.01132251 Ry total magnetization = -0.06 -0.06 -17.63 Bohr mag/cell absolute magnetization = 23.98 Bohr mag/cell iteration #232 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 24316.2 secs total energy = -8309.00343790 Ry Harris-Foulkes estimate = -8309.00344878 Ry estimated scf accuracy < 0.00081299 Ry total magnetization = -0.06 -0.06 -17.62 Bohr mag/cell absolute magnetization = 23.95 Bohr mag/cell iteration #233 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.7 total cpu time spent up to now is 24438.7 secs total energy = -8309.00333553 Ry Harris-Foulkes estimate = -8309.00357864 Ry estimated scf accuracy < 0.00492025 Ry total magnetization = -0.06 -0.06 -17.61 Bohr mag/cell absolute magnetization = 23.95 Bohr mag/cell iteration #234 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 24603.0 secs total energy = -8309.00287503 Ry Harris-Foulkes estimate = -8309.00426354 Ry estimated scf accuracy < 0.02769237 Ry total magnetization = -0.06 -0.06 -17.56 Bohr mag/cell absolute magnetization = 23.85 Bohr mag/cell iteration #235 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 24762.8 secs total energy = -8309.00354504 Ry Harris-Foulkes estimate = -8309.00357843 Ry estimated scf accuracy < 0.00093047 Ry total magnetization = -0.06 -0.06 -17.55 Bohr mag/cell absolute magnetization = 23.84 Bohr mag/cell iteration #236 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.2 total cpu time spent up to now is 24919.1 secs total energy = -8309.00324605 Ry Harris-Foulkes estimate = -8309.00400466 Ry estimated scf accuracy < 0.01552276 Ry total magnetization = -0.06 -0.06 -17.52 Bohr mag/cell absolute magnetization = 23.80 Bohr mag/cell iteration #237 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.2 total cpu time spent up to now is 25085.8 secs total energy = -8309.00347205 Ry Harris-Foulkes estimate = -8309.00384685 Ry estimated scf accuracy < 0.00787982 Ry total magnetization = -0.06 -0.06 -17.49 Bohr mag/cell absolute magnetization = 23.77 Bohr mag/cell iteration #238 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 25233.8 secs total energy = -8309.00352421 Ry Harris-Foulkes estimate = -8309.00386996 Ry estimated scf accuracy < 0.00717122 Ry total magnetization = -0.06 -0.06 -17.47 Bohr mag/cell absolute magnetization = 23.74 Bohr mag/cell iteration #239 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 25370.1 secs total energy = -8309.00370834 Ry Harris-Foulkes estimate = -8309.00370641 Ry estimated scf accuracy < 0.00065878 Ry total magnetization = -0.06 -0.06 -17.47 Bohr mag/cell absolute magnetization = 23.72 Bohr mag/cell iteration #240 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 25415.0 secs total energy = -8309.00371265 Ry Harris-Foulkes estimate = -8309.00371683 Ry estimated scf accuracy < 0.00069477 Ry total magnetization = -0.06 -0.06 -17.46 Bohr mag/cell absolute magnetization = 23.71 Bohr mag/cell iteration #241 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.5 total cpu time spent up to now is 25487.8 secs total energy = -8309.00372722 Ry Harris-Foulkes estimate = -8309.00373938 Ry estimated scf accuracy < 0.00126386 Ry total magnetization = -0.06 -0.06 -17.46 Bohr mag/cell absolute magnetization = 23.71 Bohr mag/cell iteration #242 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 25653.7 secs total energy = -8309.00331975 Ry Harris-Foulkes estimate = -8309.00438527 Ry estimated scf accuracy < 0.02112482 Ry total magnetization = -0.06 -0.06 -17.39 Bohr mag/cell absolute magnetization = 23.60 Bohr mag/cell iteration #243 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 25822.6 secs total energy = -8309.00374977 Ry Harris-Foulkes estimate = -8309.00400431 Ry estimated scf accuracy < 0.00551620 Ry total magnetization = -0.06 -0.06 -17.37 Bohr mag/cell absolute magnetization = 23.58 Bohr mag/cell iteration #244 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.5 total cpu time spent up to now is 25940.3 secs total energy = -8309.00390142 Ry Harris-Foulkes estimate = -8309.00388396 Ry estimated scf accuracy < 0.00064612 Ry total magnetization = -0.06 -0.06 -17.36 Bohr mag/cell absolute magnetization = 23.57 Bohr mag/cell iteration #245 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 26083.2 secs total energy = -8309.00374820 Ry Harris-Foulkes estimate = -8309.00413658 Ry estimated scf accuracy < 0.00743151 Ry total magnetization = -0.06 -0.06 -17.34 Bohr mag/cell absolute magnetization = 23.52 Bohr mag/cell iteration #246 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 26222.5 secs total energy = -8309.00394148 Ry Harris-Foulkes estimate = -8309.00397791 Ry estimated scf accuracy < 0.00133032 Ry total magnetization = -0.06 -0.06 -17.33 Bohr mag/cell absolute magnetization = 23.50 Bohr mag/cell iteration #247 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.7 total cpu time spent up to now is 26322.6 secs total energy = -8309.00393916 Ry Harris-Foulkes estimate = -8309.00400659 Ry estimated scf accuracy < 0.00196684 Ry total magnetization = -0.06 -0.06 -17.32 Bohr mag/cell absolute magnetization = 23.50 Bohr mag/cell iteration #248 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.7 total cpu time spent up to now is 26416.0 secs total energy = -8309.00397925 Ry Harris-Foulkes estimate = -8309.00399463 Ry estimated scf accuracy < 0.00117916 Ry total magnetization = -0.06 -0.06 -17.31 Bohr mag/cell absolute magnetization = 23.49 Bohr mag/cell iteration #249 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.8 total cpu time spent up to now is 26550.6 secs total energy = -8309.00391071 Ry Harris-Foulkes estimate = -8309.00417294 Ry estimated scf accuracy < 0.00610743 Ry total magnetization = -0.06 -0.06 -17.29 Bohr mag/cell absolute magnetization = 23.46 Bohr mag/cell iteration #250 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 26702.8 secs total energy = -8309.00389433 Ry Harris-Foulkes estimate = -8309.00435282 Ry estimated scf accuracy < 0.00989297 Ry total magnetization = -0.06 -0.06 -17.24 Bohr mag/cell absolute magnetization = 23.38 Bohr mag/cell iteration #251 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 26854.4 secs total energy = -8309.00396548 Ry Harris-Foulkes estimate = -8309.00437455 Ry estimated scf accuracy < 0.00856237 Ry total magnetization = -0.06 -0.06 -17.22 Bohr mag/cell absolute magnetization = 23.35 Bohr mag/cell iteration #252 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 26993.2 secs total energy = -8309.00412709 Ry Harris-Foulkes estimate = -8309.00417300 Ry estimated scf accuracy < 0.00049738 Ry total magnetization = -0.06 -0.06 -17.21 Bohr mag/cell absolute magnetization = 23.33 Bohr mag/cell iteration #253 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.3 total cpu time spent up to now is 27063.0 secs total energy = -8309.00426030 Ry Harris-Foulkes estimate = -8309.00415566 Ry estimated scf accuracy < 0.00153320 Ry total magnetization = -0.06 -0.06 -17.24 Bohr mag/cell absolute magnetization = 23.37 Bohr mag/cell iteration #254 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 27209.5 secs total energy = -8309.00413823 Ry Harris-Foulkes estimate = -8309.00464924 Ry estimated scf accuracy < 0.01100292 Ry total magnetization = -0.06 -0.06 -17.10 Bohr mag/cell absolute magnetization = 23.16 Bohr mag/cell iteration #255 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 27350.9 secs total energy = -8309.00439193 Ry Harris-Foulkes estimate = -8309.00439908 Ry estimated scf accuracy < 0.00130808 Ry total magnetization = -0.06 -0.06 -17.10 Bohr mag/cell absolute magnetization = 23.17 Bohr mag/cell iteration #256 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.3 total cpu time spent up to now is 27431.8 secs total energy = -8309.00441479 Ry Harris-Foulkes estimate = -8309.00442411 Ry estimated scf accuracy < 0.00110832 Ry total magnetization = -0.06 -0.06 -17.09 Bohr mag/cell absolute magnetization = 23.15 Bohr mag/cell iteration #257 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.2 total cpu time spent up to now is 27516.5 secs total energy = -8309.00442972 Ry Harris-Foulkes estimate = -8309.00445595 Ry estimated scf accuracy < 0.00146248 Ry total magnetization = -0.06 -0.06 -17.08 Bohr mag/cell absolute magnetization = 23.14 Bohr mag/cell iteration #258 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.3 total cpu time spent up to now is 27601.2 secs total energy = -8309.00445247 Ry Harris-Foulkes estimate = -8309.00447417 Ry estimated scf accuracy < 0.00120488 Ry total magnetization = -0.06 -0.06 -17.07 Bohr mag/cell absolute magnetization = 23.12 Bohr mag/cell iteration #259 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 27647.2 secs total energy = -8309.00445899 Ry Harris-Foulkes estimate = -8309.00446934 Ry estimated scf accuracy < 0.00063733 Ry total magnetization = -0.06 -0.06 -17.06 Bohr mag/cell absolute magnetization = 23.11 Bohr mag/cell iteration #260 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.0 total cpu time spent up to now is 27727.4 secs total energy = -8309.00442937 Ry Harris-Foulkes estimate = -8309.00448806 Ry estimated scf accuracy < 0.00157507 Ry total magnetization = -0.06 -0.06 -17.07 Bohr mag/cell absolute magnetization = 23.12 Bohr mag/cell iteration #261 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.7 total cpu time spent up to now is 27801.0 secs total energy = -8309.00458231 Ry Harris-Foulkes estimate = -8309.00446195 Ry estimated scf accuracy < 0.00083975 Ry total magnetization = -0.06 -0.06 -17.07 Bohr mag/cell absolute magnetization = 23.12 Bohr mag/cell iteration #262 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 27956.5 secs total energy = -8309.00437798 Ry Harris-Foulkes estimate = -8309.00504330 Ry estimated scf accuracy < 0.01320442 Ry total magnetization = -0.06 -0.06 -16.96 Bohr mag/cell absolute magnetization = 22.95 Bohr mag/cell iteration #263 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 28114.6 secs total energy = -8309.00452476 Ry Harris-Foulkes estimate = -8309.00505673 Ry estimated scf accuracy < 0.01002237 Ry total magnetization = -0.06 -0.06 -16.92 Bohr mag/cell absolute magnetization = 22.91 Bohr mag/cell iteration #264 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 28259.9 secs total energy = -8309.00480545 Ry Harris-Foulkes estimate = -8309.00481682 Ry estimated scf accuracy < 0.00119787 Ry total magnetization = -0.06 -0.06 -16.91 Bohr mag/cell absolute magnetization = 22.88 Bohr mag/cell iteration #265 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 28305.4 secs total energy = -8309.00471504 Ry Harris-Foulkes estimate = -8309.00481630 Ry estimated scf accuracy < 0.00063807 Ry total magnetization = -0.06 -0.06 -16.90 Bohr mag/cell absolute magnetization = 22.87 Bohr mag/cell iteration #266 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.0 total cpu time spent up to now is 28385.7 secs total energy = -8309.00429846 Ry Harris-Foulkes estimate = -8309.00474068 Ry estimated scf accuracy < 0.00138800 Ry total magnetization = -0.06 -0.06 -16.95 Bohr mag/cell absolute magnetization = 22.94 Bohr mag/cell iteration #267 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 28526.5 secs total energy = -8309.00435911 Ry Harris-Foulkes estimate = -8309.00454513 Ry estimated scf accuracy < 0.00602300 Ry total magnetization = -0.06 -0.06 -17.10 Bohr mag/cell absolute magnetization = 23.16 Bohr mag/cell iteration #268 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 28670.1 secs total energy = -8309.00471121 Ry Harris-Foulkes estimate = -8309.00466939 Ry estimated scf accuracy < 0.00570277 Ry total magnetization = -0.06 -0.06 -17.03 Bohr mag/cell absolute magnetization = 23.06 Bohr mag/cell iteration #269 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.2 total cpu time spent up to now is 28826.4 secs total energy = -8309.00434621 Ry Harris-Foulkes estimate = -8309.00516873 Ry estimated scf accuracy < 0.00261067 Ry total magnetization = -0.06 -0.06 -16.76 Bohr mag/cell absolute magnetization = 22.67 Bohr mag/cell iteration #270 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 28978.5 secs total energy = -8309.00468767 Ry Harris-Foulkes estimate = -8309.00482315 Ry estimated scf accuracy < 0.00931585 Ry total magnetization = -0.06 -0.06 -17.00 Bohr mag/cell absolute magnetization = 23.03 Bohr mag/cell iteration #271 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 29133.3 secs total energy = -8309.00522440 Ry Harris-Foulkes estimate = -8309.00524529 Ry estimated scf accuracy < 0.00117073 Ry total magnetization = -0.06 -0.06 -16.71 Bohr mag/cell absolute magnetization = 22.60 Bohr mag/cell iteration #272 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.2 total cpu time spent up to now is 29200.8 secs total energy = -8309.00523556 Ry Harris-Foulkes estimate = -8309.00524843 Ry estimated scf accuracy < 0.00118907 Ry total magnetization = -0.06 -0.06 -16.71 Bohr mag/cell absolute magnetization = 22.60 Bohr mag/cell iteration #273 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 29246.0 secs total energy = -8309.00527889 Ry Harris-Foulkes estimate = -8309.00524735 Ry estimated scf accuracy < 0.00082980 Ry total magnetization = -0.06 -0.06 -16.70 Bohr mag/cell absolute magnetization = 22.59 Bohr mag/cell iteration #274 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.3 total cpu time spent up to now is 29328.2 secs total energy = -8309.00530598 Ry Harris-Foulkes estimate = -8309.00530559 Ry estimated scf accuracy < 0.00167928 Ry total magnetization = -0.06 -0.06 -16.69 Bohr mag/cell absolute magnetization = 22.57 Bohr mag/cell iteration #275 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.5 total cpu time spent up to now is 29449.9 secs total energy = -8309.00525514 Ry Harris-Foulkes estimate = -8309.00546262 Ry estimated scf accuracy < 0.00581420 Ry total magnetization = -0.06 -0.06 -16.66 Bohr mag/cell absolute magnetization = 22.54 Bohr mag/cell iteration #276 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 29592.8 secs total energy = -8309.00532162 Ry Harris-Foulkes estimate = -8309.00554166 Ry estimated scf accuracy < 0.00516407 Ry total magnetization = -0.06 -0.06 -16.65 Bohr mag/cell absolute magnetization = 22.50 Bohr mag/cell iteration #277 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 29747.6 secs total energy = -8309.00524963 Ry Harris-Foulkes estimate = -8309.00581120 Ry estimated scf accuracy < 0.01236595 Ry total magnetization = -0.06 -0.06 -16.60 Bohr mag/cell absolute magnetization = 22.44 Bohr mag/cell iteration #278 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 29900.6 secs total energy = -8309.00542179 Ry Harris-Foulkes estimate = -8309.00579552 Ry estimated scf accuracy < 0.00815632 Ry total magnetization = -0.06 -0.06 -16.57 Bohr mag/cell absolute magnetization = 22.39 Bohr mag/cell iteration #279 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 30042.1 secs total energy = -8309.00556425 Ry Harris-Foulkes estimate = -8309.00561414 Ry estimated scf accuracy < 0.00085572 Ry total magnetization = -0.06 -0.06 -16.55 Bohr mag/cell absolute magnetization = 22.37 Bohr mag/cell iteration #280 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 30190.5 secs total energy = -8309.00533793 Ry Harris-Foulkes estimate = -8309.00590733 Ry estimated scf accuracy < 0.01256134 Ry total magnetization = -0.06 -0.06 -16.57 Bohr mag/cell absolute magnetization = 22.40 Bohr mag/cell iteration #281 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 30341.2 secs total energy = -8309.00559021 Ry Harris-Foulkes estimate = -8309.00569922 Ry estimated scf accuracy < 0.00230772 Ry total magnetization = -0.06 -0.06 -16.53 Bohr mag/cell absolute magnetization = 22.34 Bohr mag/cell iteration #282 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.2 total cpu time spent up to now is 30432.1 secs total energy = -8309.00580411 Ry Harris-Foulkes estimate = -8309.00564221 Ry estimated scf accuracy < 0.00161248 Ry total magnetization = -0.06 -0.06 -16.55 Bohr mag/cell absolute magnetization = 22.37 Bohr mag/cell iteration #283 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.2 total cpu time spent up to now is 30591.9 secs total energy = -8309.00569348 Ry Harris-Foulkes estimate = -8309.00625457 Ry estimated scf accuracy < 0.01190021 Ry total magnetization = -0.06 -0.06 -16.42 Bohr mag/cell absolute magnetization = 22.19 Bohr mag/cell iteration #284 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 30741.5 secs total energy = -8309.00600900 Ry Harris-Foulkes estimate = -8309.00607341 Ry estimated scf accuracy < 0.00280929 Ry total magnetization = -0.06 -0.06 -16.39 Bohr mag/cell absolute magnetization = 22.14 Bohr mag/cell iteration #285 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 30851.7 secs total energy = -8309.00605792 Ry Harris-Foulkes estimate = -8309.00609175 Ry estimated scf accuracy < 0.00209502 Ry total magnetization = -0.06 -0.06 -16.38 Bohr mag/cell absolute magnetization = 22.13 Bohr mag/cell iteration #286 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.2 total cpu time spent up to now is 30930.1 secs total energy = -8309.00609505 Ry Harris-Foulkes estimate = -8309.00609262 Ry estimated scf accuracy < 0.00118868 Ry total magnetization = -0.06 -0.06 -16.37 Bohr mag/cell absolute magnetization = 22.12 Bohr mag/cell iteration #287 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.8 total cpu time spent up to now is 30983.2 secs total energy = -8309.00609666 Ry Harris-Foulkes estimate = -8309.00609943 Ry estimated scf accuracy < 0.00104953 Ry total magnetization = -0.06 -0.06 -16.36 Bohr mag/cell absolute magnetization = 22.11 Bohr mag/cell iteration #288 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.8 total cpu time spent up to now is 31057.2 secs total energy = -8309.00619572 Ry Harris-Foulkes estimate = -8309.00611422 Ry estimated scf accuracy < 0.00156715 Ry total magnetization = -0.06 -0.06 -16.37 Bohr mag/cell absolute magnetization = 22.11 Bohr mag/cell iteration #289 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 31242.2 secs total energy = -8309.00567868 Ry Harris-Foulkes estimate = -8309.00704844 Ry estimated scf accuracy < 0.02465746 Ry total magnetization = -0.06 -0.06 -16.28 Bohr mag/cell absolute magnetization = 21.99 Bohr mag/cell iteration #290 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 31421.2 secs total energy = -8309.00629339 Ry Harris-Foulkes estimate = -8309.00648297 Ry estimated scf accuracy < 0.00521852 Ry total magnetization = -0.06 -0.06 -16.27 Bohr mag/cell absolute magnetization = 21.98 Bohr mag/cell iteration #291 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 31552.7 secs total energy = -8309.00648161 Ry Harris-Foulkes estimate = -8309.00642903 Ry estimated scf accuracy < 0.00191899 Ry total magnetization = -0.06 -0.06 -16.25 Bohr mag/cell absolute magnetization = 21.96 Bohr mag/cell iteration #292 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 31714.0 secs total energy = -8309.00611480 Ry Harris-Foulkes estimate = -8309.00713872 Ry estimated scf accuracy < 0.02065956 Ry total magnetization = -0.05 -0.05 -16.18 Bohr mag/cell absolute magnetization = 21.87 Bohr mag/cell iteration #293 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 31871.3 secs total energy = -8309.00664052 Ry Harris-Foulkes estimate = -8309.00664769 Ry estimated scf accuracy < 0.00148867 Ry total magnetization = -0.05 -0.05 -16.17 Bohr mag/cell absolute magnetization = 21.86 Bohr mag/cell iteration #294 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 31916.4 secs total energy = -8309.00665347 Ry Harris-Foulkes estimate = -8309.00665184 Ry estimated scf accuracy < 0.00121430 Ry total magnetization = -0.05 -0.05 -16.17 Bohr mag/cell absolute magnetization = 21.86 Bohr mag/cell iteration #295 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 31961.8 secs total energy = -8309.00665146 Ry Harris-Foulkes estimate = -8309.00665731 Ry estimated scf accuracy < 0.00117109 Ry total magnetization = -0.05 -0.05 -16.17 Bohr mag/cell absolute magnetization = 21.85 Bohr mag/cell iteration #296 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.2 total cpu time spent up to now is 32040.4 secs total energy = -8309.00676661 Ry Harris-Foulkes estimate = -8309.00668314 Ry estimated scf accuracy < 0.00207661 Ry total magnetization = -0.05 -0.05 -16.17 Bohr mag/cell absolute magnetization = 21.85 Bohr mag/cell iteration #297 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 32196.4 secs total energy = -8309.00666179 Ry Harris-Foulkes estimate = -8309.00718899 Ry estimated scf accuracy < 0.01155068 Ry total magnetization = -0.05 -0.05 -16.09 Bohr mag/cell absolute magnetization = 21.75 Bohr mag/cell iteration #298 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 32388.8 secs total energy = -8309.00656433 Ry Harris-Foulkes estimate = -8309.00769456 Ry estimated scf accuracy < 0.02065249 Ry total magnetization = -0.05 -0.05 -16.01 Bohr mag/cell absolute magnetization = 21.67 Bohr mag/cell iteration #299 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 32549.1 secs total energy = -8309.00713758 Ry Harris-Foulkes estimate = -8309.00716090 Ry estimated scf accuracy < 0.00196117 Ry total magnetization = -0.05 -0.05 -16.00 Bohr mag/cell absolute magnetization = 21.66 Bohr mag/cell iteration #300 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 12.663387 magnetization : -0.010248 -0.010248 -3.058997 magnetization/charge: -0.000809 -0.000809 -0.241562 polar coord.: r, theta, phi [deg] : 3.059031 179.728536 -135.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.3670 0.3670 0.3670 charge : 12.684902 magnetization : -0.011380 -0.011380 -2.677858 magnetization/charge: -0.000897 -0.000897 -0.211106 polar coord.: r, theta, phi [deg] : 2.677906 179.655654 -135.000000 ============================================================================== ============================================================================== atom number 3 relative position : -0.3670 -0.3670 0.3670 charge : 12.684783 magnetization : -0.011804 -0.011804 -2.678189 magnetization/charge: -0.000931 -0.000931 -0.211134 polar coord.: r, theta, phi [deg] : 2.678241 179.642869 -135.000000 ============================================================================== ============================================================================== atom number 4 relative position : -0.3670 0.3670 -0.3670 charge : 12.685122 magnetization : -0.009212 -0.009608 -2.677629 magnetization/charge: -0.000726 -0.000757 -0.211084 polar coord.: r, theta, phi [deg] : 2.677662 179.715181 -133.792996 ============================================================================== ============================================================================== atom number 5 relative position : 0.3670 -0.3670 -0.3670 charge : 12.685122 magnetization : -0.009608 -0.009212 -2.677629 magnetization/charge: -0.000757 -0.000726 -0.211084 polar coord.: r, theta, phi [deg] : 2.677662 179.715181 -136.207004 ============================================================================== ============================================================================== atom number 6 relative position : -0.1034 -0.1034 0.3256 charge : 12.810125 magnetization : 0.001340 0.001340 0.276655 magnetization/charge: 0.000105 0.000105 0.021597 polar coord.: r, theta, phi [deg] : 0.276661 0.392538 45.000000 ============================================================================== ============================================================================== atom number 7 relative position : 0.1034 0.1034 0.3256 charge : 12.810545 magnetization : -0.001257 -0.001257 0.056200 magnetization/charge: -0.000098 -0.000098 0.004387 polar coord.: r, theta, phi [deg] : 0.056228 1.811337 -135.000000 ============================================================================== ============================================================================== atom number 8 relative position : 0.1034 -0.1034 -0.3256 charge : 12.809809 magnetization : 0.001819 0.000324 0.177838 magnetization/charge: 0.000142 0.000025 0.013883 polar coord.: r, theta, phi [deg] : 0.177848 0.595136 10.099321 ============================================================================== ============================================================================== atom number 9 relative position : -0.1034 0.1034 -0.3256 charge : 12.809809 magnetization : 0.000324 0.001819 0.177838 magnetization/charge: 0.000025 0.000142 0.013883 polar coord.: r, theta, phi [deg] : 0.177848 0.595136 79.900679 ============================================================================== ============================================================================== atom number 10 relative position : 0.3256 -0.1034 -0.1034 charge : 12.809712 magnetization : 0.000474 -0.000635 0.118443 magnetization/charge: 0.000037 -0.000050 0.009246 polar coord.: r, theta, phi [deg] : 0.118446 0.383441 -53.243096 ============================================================================== ============================================================================== atom number 11 relative position : 0.3256 0.1034 0.1034 charge : 12.809481 magnetization : 0.000540 0.000976 0.210763 magnetization/charge: 0.000042 0.000076 0.016454 polar coord.: r, theta, phi [deg] : 0.210765 0.303298 61.039102 ============================================================================== ============================================================================== atom number 12 relative position : -0.3256 0.1034 -0.1034 charge : 12.809699 magnetization : 0.001935 -0.000495 0.228308 magnetization/charge: 0.000151 -0.000039 0.017823 polar coord.: r, theta, phi [deg] : 0.228317 0.501167 -14.354460 ============================================================================== ============================================================================== atom number 13 relative position : -0.3256 -0.1034 0.1034 charge : 12.811034 magnetization : -0.001581 0.000906 0.112747 magnetization/charge: -0.000123 0.000071 0.008801 polar coord.: r, theta, phi [deg] : 0.112762 0.926086 150.189884 ============================================================================== ============================================================================== atom number 14 relative position : -0.1034 0.3256 -0.1034 charge : 12.809712 magnetization : -0.000635 0.000474 0.118443 magnetization/charge: -0.000050 0.000037 0.009246 polar coord.: r, theta, phi [deg] : 0.118446 0.383441 143.243096 ============================================================================== ============================================================================== atom number 15 relative position : 0.1034 0.3256 0.1034 charge : 12.809481 magnetization : 0.000976 0.000540 0.210763 magnetization/charge: 0.000076 0.000042 0.016454 polar coord.: r, theta, phi [deg] : 0.210765 0.303298 28.960898 ============================================================================== ============================================================================== atom number 16 relative position : -0.1034 -0.3256 0.1034 charge : 12.811034 magnetization : 0.000906 -0.001581 0.112747 magnetization/charge: 0.000071 -0.000123 0.008801 polar coord.: r, theta, phi [deg] : 0.112762 0.926086 -60.189884 ============================================================================== ============================================================================== atom number 17 relative position : 0.1034 -0.3256 -0.1034 charge : 12.809699 magnetization : -0.000495 0.001935 0.228308 magnetization/charge: -0.000039 0.000151 0.017823 polar coord.: r, theta, phi [deg] : 0.228317 0.501167 104.354460 ============================================================================== ============================================================================== atom number 18 relative position : 0.7424 0.7424 0.0399 charge : 12.752765 magnetization : 0.003614 0.003614 -0.063929 magnetization/charge: 0.000283 0.000283 -0.005013 polar coord.: r, theta, phi [deg] : 0.064133 175.429660 45.000000 ============================================================================== ============================================================================== atom number 19 relative position : -0.7424 -0.7424 0.0399 charge : 12.752731 magnetization : -0.004911 -0.004911 -0.489827 magnetization/charge: -0.000385 -0.000385 -0.038410 polar coord.: r, theta, phi [deg] : 0.489876 179.187650 -135.000000 ============================================================================== ============================================================================== atom number 20 relative position : -0.7424 0.7424 -0.0399 charge : 12.753261 magnetization : -0.004315 -0.009118 -0.442649 magnetization/charge: -0.000338 -0.000715 -0.034709 polar coord.: r, theta, phi [deg] : 0.442764 178.694478 -115.325785 ============================================================================== ============================================================================== atom number 21 relative position : 0.7424 -0.7424 -0.0399 charge : 12.753261 magnetization : -0.009118 -0.004315 -0.442649 magnetization/charge: -0.000715 -0.000338 -0.034709 polar coord.: r, theta, phi [deg] : 0.442764 178.694478 -154.674215 ============================================================================== ============================================================================== atom number 22 relative position : 0.0399 0.7424 0.7424 charge : 12.753306 magnetization : -0.002068 -0.001615 -0.426348 magnetization/charge: -0.000162 -0.000127 -0.033430 polar coord.: r, theta, phi [deg] : 0.426356 179.647440 -142.017594 ============================================================================== ============================================================================== atom number 23 relative position : 0.0399 -0.7424 -0.7424 charge : 12.752023 magnetization : -0.000157 0.005942 -0.138913 magnetization/charge: -0.000012 0.000466 -0.010893 polar coord.: r, theta, phi [deg] : 0.139040 177.549802 91.513419 ============================================================================== ============================================================================== atom number 24 relative position : -0.0399 -0.7424 0.7424 charge : 12.751950 magnetization : 0.002696 -0.002599 -0.249602 magnetization/charge: 0.000211 -0.000204 -0.019574 polar coord.: r, theta, phi [deg] : 0.249630 179.140392 -43.954540 ============================================================================== ============================================================================== atom number 25 relative position : -0.0399 0.7424 -0.7424 charge : 12.752287 magnetization : -0.002332 0.008770 -0.420376 magnetization/charge: -0.000183 0.000688 -0.032965 polar coord.: r, theta, phi [deg] : 0.420474 178.763291 104.888689 ============================================================================== ============================================================================== atom number 26 relative position : 0.7424 0.0399 0.7424 charge : 12.753306 magnetization : -0.001615 -0.002068 -0.426348 magnetization/charge: -0.000127 -0.000162 -0.033430 polar coord.: r, theta, phi [deg] : 0.426356 179.647440 -127.982406 ============================================================================== ============================================================================== atom number 27 relative position : -0.7424 0.0399 -0.7424 charge : 12.752023 magnetization : 0.005942 -0.000157 -0.138913 magnetization/charge: 0.000466 -0.000012 -0.010893 polar coord.: r, theta, phi [deg] : 0.139040 177.549802 -1.513419 ============================================================================== ============================================================================== atom number 28 relative position : 0.7424 -0.0399 -0.7424 charge : 12.752287 magnetization : 0.008770 -0.002332 -0.420376 magnetization/charge: 0.000688 -0.000183 -0.032965 polar coord.: r, theta, phi [deg] : 0.420474 178.763291 -14.888689 ============================================================================== ============================================================================== atom number 29 relative position : -0.7424 -0.0399 0.7424 charge : 12.751950 magnetization : -0.002599 0.002696 -0.249602 magnetization/charge: -0.000204 0.000211 -0.019574 polar coord.: r, theta, phi [deg] : 0.249630 179.140392 133.954540 ============================================================================== total cpu time spent up to now is 32686.1 secs total energy = -8309.00708169 Ry Harris-Foulkes estimate = -8309.00732719 Ry estimated scf accuracy < 0.00689665 Ry total magnetization = -0.05 -0.05 -15.99 Bohr mag/cell absolute magnetization = 21.65 Bohr mag/cell iteration #301 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 32834.7 secs total energy = -8309.00713284 Ry Harris-Foulkes estimate = -8309.00741502 Ry estimated scf accuracy < 0.00701048 Ry total magnetization = -0.05 -0.05 -15.96 Bohr mag/cell absolute magnetization = 21.61 Bohr mag/cell iteration #302 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.7 total cpu time spent up to now is 32960.1 secs total energy = -8309.00725138 Ry Harris-Foulkes estimate = -8309.00727947 Ry estimated scf accuracy < 0.00114408 Ry total magnetization = -0.05 -0.05 -15.95 Bohr mag/cell absolute magnetization = 21.60 Bohr mag/cell iteration #303 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 33005.0 secs total energy = -8309.00715294 Ry Harris-Foulkes estimate = -8309.00725600 Ry estimated scf accuracy < 0.00136519 Ry total magnetization = -0.05 -0.05 -15.96 Bohr mag/cell absolute magnetization = 21.62 Bohr mag/cell iteration #304 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.2 total cpu time spent up to now is 33096.9 secs total energy = -8309.00750360 Ry Harris-Foulkes estimate = -8309.00721501 Ry estimated scf accuracy < 0.00296553 Ry total magnetization = -0.05 -0.05 -15.99 Bohr mag/cell absolute magnetization = 21.64 Bohr mag/cell iteration #305 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.5 total cpu time spent up to now is 33272.7 secs total energy = -8309.00754546 Ry Harris-Foulkes estimate = -8309.00812064 Ry estimated scf accuracy < 0.01434079 Ry total magnetization = -0.05 -0.05 -15.81 Bohr mag/cell absolute magnetization = 21.47 Bohr mag/cell iteration #306 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.7 total cpu time spent up to now is 33449.4 secs total energy = -8309.00777122 Ry Harris-Foulkes estimate = -8309.00823635 Ry estimated scf accuracy < 0.01081953 Ry total magnetization = -0.05 -0.05 -15.74 Bohr mag/cell absolute magnetization = 21.42 Bohr mag/cell iteration #307 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.2 total cpu time spent up to now is 33597.6 secs total energy = -8309.00804121 Ry Harris-Foulkes estimate = -8309.00804153 Ry estimated scf accuracy < 0.00177919 Ry total magnetization = -0.04 -0.04 -15.73 Bohr mag/cell absolute magnetization = 21.40 Bohr mag/cell iteration #308 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 33643.4 secs total energy = -8309.00806793 Ry Harris-Foulkes estimate = -8309.00804895 Ry estimated scf accuracy < 0.00141225 Ry total magnetization = -0.04 -0.04 -15.72 Bohr mag/cell absolute magnetization = 21.40 Bohr mag/cell iteration #309 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.3 total cpu time spent up to now is 33718.2 secs total energy = -8309.00800405 Ry Harris-Foulkes estimate = -8309.00809448 Ry estimated scf accuracy < 0.00250984 Ry total magnetization = -0.04 -0.04 -15.71 Bohr mag/cell absolute magnetization = 21.39 Bohr mag/cell iteration #310 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.0 total cpu time spent up to now is 33796.4 secs total energy = -8309.00794414 Ry Harris-Foulkes estimate = -8309.00803395 Ry estimated scf accuracy < 0.00183067 Ry total magnetization = -0.04 -0.04 -15.73 Bohr mag/cell absolute magnetization = 21.40 Bohr mag/cell iteration #311 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.2 total cpu time spent up to now is 33901.7 secs total energy = -8309.00809452 Ry Harris-Foulkes estimate = -8309.00804514 Ry estimated scf accuracy < 0.00485172 Ry total magnetization = -0.05 -0.05 -15.75 Bohr mag/cell absolute magnetization = 21.42 Bohr mag/cell iteration #312 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 34053.8 secs total energy = -8309.00827381 Ry Harris-Foulkes estimate = -8309.00850271 Ry estimated scf accuracy < 0.00991419 Ry total magnetization = -0.04 -0.04 -15.66 Bohr mag/cell absolute magnetization = 21.36 Bohr mag/cell iteration #313 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 34226.5 secs total energy = -8309.00844975 Ry Harris-Foulkes estimate = -8309.00888513 Ry estimated scf accuracy < 0.01146659 Ry total magnetization = -0.03 -0.03 -15.57 Bohr mag/cell absolute magnetization = 21.30 Bohr mag/cell iteration #314 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 34398.6 secs total energy = -8309.00859154 Ry Harris-Foulkes estimate = -8309.00911737 Ry estimated scf accuracy < 0.01212181 Ry total magnetization = -0.02 -0.02 -15.50 Bohr mag/cell absolute magnetization = 21.26 Bohr mag/cell iteration #315 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 34546.1 secs total energy = -8309.00878320 Ry Harris-Foulkes estimate = -8309.00887623 Ry estimated scf accuracy < 0.00154430 Ry total magnetization = -0.02 -0.02 -15.49 Bohr mag/cell absolute magnetization = 21.26 Bohr mag/cell iteration #316 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.3 total cpu time spent up to now is 34629.6 secs total energy = -8309.00894251 Ry Harris-Foulkes estimate = -8309.00881449 Ry estimated scf accuracy < 0.00268058 Ry total magnetization = -0.03 -0.03 -15.51 Bohr mag/cell absolute magnetization = 21.26 Bohr mag/cell iteration #317 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 34762.2 secs total energy = -8309.00902694 Ry Harris-Foulkes estimate = -8309.00909795 Ry estimated scf accuracy < 0.00547576 Ry total magnetization = -0.02 -0.02 -15.46 Bohr mag/cell absolute magnetization = 21.24 Bohr mag/cell iteration #318 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 34922.0 secs total energy = -8309.00863491 Ry Harris-Foulkes estimate = -8309.00965251 Ry estimated scf accuracy < 0.01998341 Ry total magnetization = -0.01 -0.01 -15.42 Bohr mag/cell absolute magnetization = 21.25 Bohr mag/cell iteration #319 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 35076.6 secs total energy = -8309.00947371 Ry Harris-Foulkes estimate = -8309.00912916 Ry estimated scf accuracy < 0.00315313 Ry total magnetization = -0.01 -0.01 -15.44 Bohr mag/cell absolute magnetization = 21.25 Bohr mag/cell iteration #320 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 35226.3 secs total energy = -8309.00954541 Ry Harris-Foulkes estimate = -8309.00978668 Ry estimated scf accuracy < 0.00773754 Ry total magnetization = 0.00 0.00 -15.33 Bohr mag/cell absolute magnetization = 21.21 Bohr mag/cell iteration #321 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.0 total cpu time spent up to now is 35370.7 secs total energy = -8309.00972839 Ry Harris-Foulkes estimate = -8309.00981151 Ry estimated scf accuracy < 0.00479412 Ry total magnetization = 0.01 0.01 -15.29 Bohr mag/cell absolute magnetization = 21.21 Bohr mag/cell iteration #322 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.5 total cpu time spent up to now is 35467.3 secs total energy = -8309.00973309 Ry Harris-Foulkes estimate = -8309.00978574 Ry estimated scf accuracy < 0.00206577 Ry total magnetization = 0.01 0.01 -15.28 Bohr mag/cell absolute magnetization = 21.21 Bohr mag/cell iteration #323 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.5 total cpu time spent up to now is 35588.1 secs total energy = -8309.00957567 Ry Harris-Foulkes estimate = -8309.00984484 Ry estimated scf accuracy < 0.00604807 Ry total magnetization = 0.01 0.01 -15.29 Bohr mag/cell absolute magnetization = 21.20 Bohr mag/cell iteration #324 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.3 total cpu time spent up to now is 35742.6 secs total energy = -8309.00987327 Ry Harris-Foulkes estimate = -8309.00988998 Ry estimated scf accuracy < 0.00864417 Ry total magnetization = 0.01 0.01 -15.31 Bohr mag/cell absolute magnetization = 21.21 Bohr mag/cell iteration #325 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 5.2 total cpu time spent up to now is 35949.1 secs total energy = -8309.00939751 Ry Harris-Foulkes estimate = -8309.01171833 Ry estimated scf accuracy < 0.04631075 Ry total magnetization = 0.04 0.04 -15.18 Bohr mag/cell absolute magnetization = 21.24 Bohr mag/cell iteration #326 ecut= 57.00 Ry beta= 0.40 Davidson diagonalization with overlap