Program PWSCF v.7.4.1 starts on 23Aug2025 at 10:58: 8 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 384 processor cores Number of MPI processes: 384 Threads/MPI process: 1 MPI processes distributed on 1 nodes 1392358 MiB available memory on the printing compute node when the environment starts Reading input from Mn3Ge_slab_1uc.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) = 4 file Mn.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized file Mn.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized file Mn.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized file Mn.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized file Mn.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized file Mn.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized file Ge.pbe-dn-kjpaw_psl.0.2.2.UPF: wavefunction(s) 4P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want K-points division: npool = 4 R & G space division: proc/nbgrp/npool/nimage = 96 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 110 44 11 25000 6322 859 Max 111 45 12 25018 6334 880 Sum 10561 4243 1135 2401073 607433 83553 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 9.7846 a.u. unit-cell volume = 2221.4893 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 7 number of electrons = 118.00 number of Kohn-Sham states= 142 kinetic-energy cutoff = 160.0000 Ry charge density cutoff = 1600.0000 Ry scf convergence threshold = 1.0E-08 mixing beta = 0.0500 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Noncollinear calculation without spin-orbit celldm(1)= 9.784605 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.738317 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.365188 ) PseudoPot. # 1 for Mn read from file: ./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 PseudoPot. # 2 for Mn read from file: ./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 PseudoPot. # 3 for Mn read from file: ./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 PseudoPot. # 4 for Mn read from file: ./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 PseudoPot. # 5 for Mn read from file: ./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 PseudoPot. # 6 for Mn read from file: ./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 PseudoPot. # 7 for Ge read from file: ./Ge.pbe-dn-kjpaw_psl.0.2.2.UPF MD5 check sum: acf6dd3aa1b4e03129ff8bf786ac0282 Pseudo is Projector augmented-wave + core cor, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1207 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 Mn1 15.00 54.93800 Mn( 1.00) Mn2 15.00 54.93800 Mn( 1.00) Mn3 15.00 54.93800 Mn( 1.00) Mn4 15.00 54.93800 Mn( 1.00) Mn5 15.00 54.93800 Mn( 1.00) Mn6 15.00 54.93800 Mn( 1.00) Ge 14.00 72.63000 Ge( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ge tau( 1) = ( 0.5000000 0.2886751 0.6052432 ) 2 Ge tau( 2) = ( -0.0000000 0.5773503 0.2017477 ) 3 Mn4 tau( 3) = ( 0.0000000 0.2794387 0.6052432 ) 4 Mn5 tau( 4) = ( 0.2579990 0.7263061 0.6052432 ) 5 Mn6 tau( 5) = ( -0.2579990 0.7263061 0.6052432 ) 6 Mn1 tau( 6) = ( 0.5000000 0.5865867 0.2017477 ) 7 Mn2 tau( 7) = ( 0.2420010 0.1397193 0.2017477 ) 8 Mn3 tau( 8) = ( 0.7579990 0.1397193 0.2017477 ) number of k points= 256 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 2401073 G-vectors FFT dimensions: ( 125, 125, 360) Smooth grid: 607433 G-vectors FFT dimensions: ( 80, 80, 216) Estimated max dynamical RAM per process > 320.74 MB Estimated total dynamical RAM > 113.41 GB Generating pointlists ... new r_m : 0.1997 (alat units) 1.9535 (a.u.) for type 1 new r_m : 0.1997 (alat units) 1.9535 (a.u.) for type 2 new r_m : 0.1997 (alat units) 1.9535 (a.u.) for type 3 new r_m : 0.1997 (alat units) 1.9535 (a.u.) for type 4 new r_m : 0.1997 (alat units) 1.9535 (a.u.) for type 5 new r_m : 0.1997 (alat units) 1.9535 (a.u.) for type 6 new r_m : 0.2063 (alat units) 2.0184 (a.u.) for type 7 Initial potential from superposition of free atoms starting charge 117.9955, renormalised to 118.0000 negative rho (up, down): 7.188E-04 1.010E-02 ============================================================================== atom number 1 relative position : 0.5000 0.2887 0.6052 charge : 12.292008 (integrated on a sphere of radius 0.206) magnetization : -0.000000 -0.000000 0.000000 magnetization/charge: -0.000000 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : -0.0000 0.5774 0.2017 charge : 12.292003 (integrated on a sphere of radius 0.206) magnetization : -0.000000 -0.000000 0.000000 magnetization/charge: -0.000000 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 3 relative position : 0.0000 0.2794 0.6052 charge : 13.293016 (integrated on a sphere of radius 0.200) magnetization : 0.000000 0.848890 0.000000 magnetization/charge: 0.000000 0.063860 0.000000 polar coord.: r, theta, phi [deg] : 0.848890 90.000000 90.000000 ============================================================================== ============================================================================== atom number 4 relative position : 0.2580 0.7263 0.6052 charge : 13.293016 (integrated on a sphere of radius 0.200) magnetization : 0.735161 -0.424445 0.000000 magnetization/charge: 0.055304 -0.031930 0.000000 polar coord.: r, theta, phi [deg] : 0.848890 90.000000 -30.000000 ============================================================================== ============================================================================== atom number 5 relative position : -0.2580 0.7263 0.6052 charge : 13.293016 (integrated on a sphere of radius 0.200) magnetization : -0.735161 -0.424445 0.000000 magnetization/charge: -0.055304 -0.031930 0.000000 polar coord.: r, theta, phi [deg] : 0.848890 90.000000 -150.000000 ============================================================================== ============================================================================== atom number 6 relative position : 0.5000 0.5866 0.2017 charge : 13.293012 (integrated on a sphere of radius 0.200) magnetization : 0.000000 0.848890 0.000000 magnetization/charge: 0.000000 0.063860 0.000000 polar coord.: r, theta, phi [deg] : 0.848890 90.000000 90.000000 ============================================================================== ============================================================================== atom number 7 relative position : 0.2420 0.1397 0.2017 charge : 13.293012 (integrated on a sphere of radius 0.200) magnetization : 0.735161 -0.424445 0.000000 magnetization/charge: 0.055304 -0.031930 0.000000 polar coord.: r, theta, phi [deg] : 0.848890 90.000000 -30.000000 ============================================================================== ============================================================================== atom number 8 relative position : 0.7580 0.1397 0.2017 charge : 13.293012 (integrated on a sphere of radius 0.200) magnetization : -0.735161 -0.424445 0.000000 magnetization/charge: -0.055304 -0.031930 0.000000 polar coord.: r, theta, phi [deg] : 0.848890 90.000000 -150.000000 ============================================================================== Starting wfcs are 156 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 37.5 secs Self-consistent Calculation iteration # 1 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 6.781E-04 1.014E-02 total cpu time spent up to now is 143.0 secs total energy = -2349.90073663 Ry estimated scf accuracy < 1.28331895 Ry total magnetization = -0.05 -0.01 0.00 Bohr mag/cell absolute magnetization = 7.28 Bohr mag/cell iteration # 2 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.7 negative rho (up, down): 6.526E-04 1.033E-02 total cpu time spent up to now is 242.6 secs total energy = -2349.83371563 Ry estimated scf accuracy < 0.86544103 Ry total magnetization = -0.03 -0.01 0.01 Bohr mag/cell absolute magnetization = 7.28 Bohr mag/cell iteration # 3 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 7.33E-04, avg # of iterations = 2.2 negative rho (up, down): 6.258E-04 1.047E-02 total cpu time spent up to now is 339.7 secs total energy = -2349.83049633 Ry estimated scf accuracy < 0.41852600 Ry total magnetization = -0.01 -0.01 0.01 Bohr mag/cell absolute magnetization = 7.41 Bohr mag/cell iteration # 4 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 2.5 negative rho (up, down): 6.077E-04 1.081E-02 total cpu time spent up to now is 437.4 secs total energy = -2349.81382243 Ry estimated scf accuracy < 0.53835068 Ry total magnetization = 0.00 -0.01 0.01 Bohr mag/cell absolute magnetization = 7.58 Bohr mag/cell iteration # 5 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 2.2 negative rho (up, down): 5.848E-04 1.107E-02 total cpu time spent up to now is 530.8 secs total energy = -2349.82266750 Ry estimated scf accuracy < 0.10356144 Ry total magnetization = -0.01 -0.01 0.01 Bohr mag/cell absolute magnetization = 7.93 Bohr mag/cell iteration # 6 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.78E-05, avg # of iterations = 8.5 negative rho (up, down): 5.670E-04 1.135E-02 total cpu time spent up to now is 661.7 secs total energy = -2349.82653328 Ry estimated scf accuracy < 0.05797370 Ry total magnetization = 0.00 -0.00 0.01 Bohr mag/cell absolute magnetization = 8.33 Bohr mag/cell iteration # 7 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 4.91E-05, avg # of iterations = 3.3 negative rho (up, down): 5.707E-04 1.242E-02 total cpu time spent up to now is 784.2 secs total energy = -2349.84184351 Ry estimated scf accuracy < 0.03279002 Ry total magnetization = -0.00 -0.01 0.01 Bohr mag/cell absolute magnetization = 8.88 Bohr mag/cell iteration # 8 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 6.2 negative rho (up, down): 4.884E-04 1.175E-02 total cpu time spent up to now is 915.8 secs total energy = -2349.84017021 Ry estimated scf accuracy < 0.04541161 Ry total magnetization = -0.00 -0.01 0.01 Bohr mag/cell absolute magnetization = 9.76 Bohr mag/cell iteration # 9 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 8.0 negative rho (up, down): 4.682E-04 1.178E-02 total cpu time spent up to now is 1088.2 secs total energy = -2349.87720594 Ry estimated scf accuracy < 0.11534178 Ry total magnetization = -0.00 -0.00 0.01 Bohr mag/cell absolute magnetization = 9.94 Bohr mag/cell iteration # 10 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 2.7 negative rho (up, down): 4.545E-04 1.139E-02 total cpu time spent up to now is 1196.4 secs total energy = -2349.87005111 Ry estimated scf accuracy < 0.23996615 Ry total magnetization = -0.01 -0.01 0.01 Bohr mag/cell absolute magnetization = 9.69 Bohr mag/cell iteration # 11 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 2.3 negative rho (up, down): 3.997E-04 1.197E-02 total cpu time spent up to now is 1299.8 secs total energy = -2349.90967446 Ry estimated scf accuracy < 0.34781903 Ry total magnetization = -0.00 -0.01 0.01 Bohr mag/cell absolute magnetization = 8.34 Bohr mag/cell iteration # 12 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 6.8 negative rho (up, down): 3.707E-04 1.432E-02 total cpu time spent up to now is 1427.6 secs total energy = -2349.88914708 Ry estimated scf accuracy < 0.44457970 Ry total magnetization = -0.00 -0.00 0.01 Bohr mag/cell absolute magnetization = 10.45 Bohr mag/cell iteration # 13 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 4.5 negative rho (up, down): 3.580E-04 1.242E-02 total cpu time spent up to now is 1545.2 secs total energy = -2349.81677278 Ry estimated scf accuracy < 0.17648068 Ry total magnetization = -0.00 -0.00 0.01 Bohr mag/cell absolute magnetization = 12.38 Bohr mag/cell iteration # 14 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.78E-05, avg # of iterations = 9.0 negative rho (up, down): 3.385E-04 1.240E-02 total cpu time spent up to now is 1762.3 secs total energy = -2349.88549987 Ry estimated scf accuracy < 0.13050194 Ry total magnetization = -0.00 -0.00 0.01 Bohr mag/cell absolute magnetization = 11.60 Bohr mag/cell iteration # 15 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 1.1 negative rho (up, down): 2.934E-04 1.249E-02 total cpu time spent up to now is 1847.7 secs total energy = -2349.89857093 Ry estimated scf accuracy < 0.12929821 Ry total magnetization = -0.00 -0.00 0.01 Bohr mag/cell absolute magnetization = 11.55 Bohr mag/cell iteration # 16 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 1.3 negative rho (up, down): 2.603E-04 1.430E-02 total cpu time spent up to now is 1936.0 secs total energy = -2349.88104968 Ry estimated scf accuracy < 0.14318409 Ry total magnetization = -0.00 -0.00 0.01 Bohr mag/cell absolute magnetization = 12.46 Bohr mag/cell iteration # 17 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 5.7 negative rho (up, down): 2.262E-04 1.379E-02 total cpu time spent up to now is 2078.1 secs total energy = -2349.91064483 Ry estimated scf accuracy < 0.03454814 Ry total magnetization = -0.00 -0.00 0.01 Bohr mag/cell absolute magnetization = 13.82 Bohr mag/cell iteration # 18 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 1.2 negative rho (up, down): 2.057E-04 1.279E-02 total cpu time spent up to now is 2165.4 secs total energy = -2349.91047754 Ry estimated scf accuracy < 0.02866853 Ry total magnetization = -0.00 0.00 0.01 Bohr mag/cell absolute magnetization = 14.28 Bohr mag/cell iteration # 19 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 1.2 negative rho (up, down): 1.852E-04 1.302E-02 total cpu time spent up to now is 2253.5 secs total energy = -2349.91239167 Ry estimated scf accuracy < 0.03635271 Ry total magnetization = -0.00 -0.00 0.01 Bohr mag/cell absolute magnetization = 14.04 Bohr mag/cell iteration # 20 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 2.1 negative rho (up, down): 1.634E-04 1.589E-02 total cpu time spent up to now is 2354.9 secs total energy = -2349.90047233 Ry estimated scf accuracy < 0.01947056 Ry total magnetization = -0.00 0.00 0.01 Bohr mag/cell absolute magnetization = 14.90 Bohr mag/cell iteration # 21 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-05, avg # of iterations = 8.8 negative rho (up, down): 1.513E-04 1.553E-02 total cpu time spent up to now is 2539.0 secs total energy = -2349.93153046 Ry estimated scf accuracy < 0.00340826 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.34 Bohr mag/cell iteration # 22 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.89E-06, avg # of iterations = 8.9 negative rho (up, down): 1.409E-04 1.533E-02 total cpu time spent up to now is 2684.8 secs total energy = -2349.93125782 Ry estimated scf accuracy < 0.00327025 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.39 Bohr mag/cell iteration # 23 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 2.2 negative rho (up, down): 1.405E-04 1.539E-02 total cpu time spent up to now is 2780.5 secs total energy = -2349.92998507 Ry estimated scf accuracy < 0.00135482 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.41 Bohr mag/cell iteration # 24 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 6.6 negative rho (up, down): 1.286E-04 1.628E-02 total cpu time spent up to now is 2912.6 secs total energy = -2349.92999834 Ry estimated scf accuracy < 0.00149688 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.00 Bohr mag/cell iteration # 25 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 5.7 negative rho (up, down): 1.232E-04 1.562E-02 total cpu time spent up to now is 3036.9 secs total energy = -2349.93054105 Ry estimated scf accuracy < 0.00092404 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.59 Bohr mag/cell iteration # 26 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 7.83E-07, avg # of iterations = 4.5 negative rho (up, down): 1.157E-04 1.608E-02 total cpu time spent up to now is 3153.9 secs total energy = -2349.93167298 Ry estimated scf accuracy < 0.00096193 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.18 Bohr mag/cell iteration # 27 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 7.83E-07, avg # of iterations = 2.0 negative rho (up, down): 1.119E-04 1.666E-02 total cpu time spent up to now is 3248.9 secs total energy = -2349.93209779 Ry estimated scf accuracy < 0.00041010 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.38 Bohr mag/cell iteration # 28 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 4.5 negative rho (up, down): 1.099E-04 1.793E-02 total cpu time spent up to now is 3366.1 secs total energy = -2349.93162572 Ry estimated scf accuracy < 0.00050784 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.50 Bohr mag/cell iteration # 29 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 6.0 negative rho (up, down): 1.043E-04 1.758E-02 total cpu time spent up to now is 3499.3 secs total energy = -2349.93234032 Ry estimated scf accuracy < 0.00012258 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.87 Bohr mag/cell iteration # 30 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 5.5 negative rho (up, down): 9.670E-05 1.727E-02 total cpu time spent up to now is 3630.8 secs total energy = -2349.93252070 Ry estimated scf accuracy < 0.00003024 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.69 Bohr mag/cell iteration # 31 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 5.2 negative rho (up, down): 9.084E-05 1.726E-02 total cpu time spent up to now is 3751.7 secs total energy = -2349.93257149 Ry estimated scf accuracy < 0.00003796 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.65 Bohr mag/cell iteration # 32 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.1 negative rho (up, down): 8.448E-05 1.704E-02 total cpu time spent up to now is 3860.0 secs total energy = -2349.93260685 Ry estimated scf accuracy < 0.00001254 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.67 Bohr mag/cell iteration # 33 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 4.4 negative rho (up, down): 7.840E-05 1.679E-02 total cpu time spent up to now is 3968.5 secs total energy = -2349.93263133 Ry estimated scf accuracy < 0.00000918 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.67 Bohr mag/cell iteration # 34 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 7.78E-09, avg # of iterations = 4.7 negative rho (up, down): 7.268E-05 1.654E-02 total cpu time spent up to now is 4076.5 secs total energy = -2349.93265296 Ry estimated scf accuracy < 0.00000732 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.68 Bohr mag/cell iteration # 35 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 6.20E-09, avg # of iterations = 2.1 negative rho (up, down): 6.737E-05 1.616E-02 total cpu time spent up to now is 4178.7 secs total energy = -2349.93267338 Ry estimated scf accuracy < 0.00000507 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.68 Bohr mag/cell iteration # 36 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 4.30E-09, avg # of iterations = 2.0 negative rho (up, down): 6.251E-05 1.592E-02 total cpu time spent up to now is 4279.3 secs total energy = -2349.93269080 Ry estimated scf accuracy < 0.00000394 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.69 Bohr mag/cell iteration # 37 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 3.34E-09, avg # of iterations = 2.2 negative rho (up, down): 5.821E-05 1.557E-02 total cpu time spent up to now is 4382.7 secs total energy = -2349.93271018 Ry estimated scf accuracy < 0.00000298 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.69 Bohr mag/cell iteration # 38 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 4.8 negative rho (up, down): 5.400E-05 1.538E-02 total cpu time spent up to now is 4495.9 secs total energy = -2349.93272772 Ry estimated scf accuracy < 0.00000196 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.69 Bohr mag/cell iteration # 39 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 2.4 negative rho (up, down): 5.014E-05 1.526E-02 total cpu time spent up to now is 4604.0 secs total energy = -2349.93274206 Ry estimated scf accuracy < 0.00000123 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.69 Bohr mag/cell iteration # 40 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.2 negative rho (up, down): 4.664E-05 1.500E-02 total cpu time spent up to now is 4729.1 secs total energy = -2349.93275718 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 41 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 6.77E-10, avg # of iterations = 4.4 negative rho (up, down): 4.335E-05 1.487E-02 total cpu time spent up to now is 4846.1 secs total energy = -2349.93277157 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 42 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 3.88E-10, avg # of iterations = 3.8 negative rho (up, down): 4.026E-05 1.459E-02 total cpu time spent up to now is 4957.4 secs total energy = -2349.93278478 Ry estimated scf accuracy < 0.00000034 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 43 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 4.3 negative rho (up, down): 3.737E-05 1.435E-02 total cpu time spent up to now is 5075.3 secs total energy = -2349.93279664 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 44 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 4.8 negative rho (up, down): 3.471E-05 1.403E-02 total cpu time spent up to now is 5200.8 secs total energy = -2349.93280964 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 45 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 2.7 negative rho (up, down): 3.225E-05 1.372E-02 total cpu time spent up to now is 5307.0 secs total energy = -2349.93281976 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = -0.01 0.01 0.01 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 46 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.0 negative rho (up, down): 2.996E-05 1.347E-02 total cpu time spent up to now is 5435.2 secs total energy = -2349.93283019 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 47 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 4.9 negative rho (up, down): 2.783E-05 1.312E-02 total cpu time spent up to now is 5568.0 secs total energy = -2349.93283876 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 48 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 5.2 negative rho (up, down): 2.585E-05 1.281E-02 total cpu time spent up to now is 5703.4 secs total energy = -2349.93284713 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 49 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.23E-11, avg # of iterations = 5.2 negative rho (up, down): 2.399E-05 1.246E-02 total cpu time spent up to now is 5835.1 secs total energy = -2349.93285406 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 50 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 7.39E-11, avg # of iterations = 5.2 negative rho (up, down): 2.230E-05 1.210E-02 total cpu time spent up to now is 5971.9 secs total energy = -2349.93286127 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 51 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 7.27E-11, avg # of iterations = 5.7 negative rho (up, down): 2.073E-05 1.181E-02 total cpu time spent up to now is 6112.6 secs total energy = -2349.93286838 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 52 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 6.81E-11, avg # of iterations = 5.3 negative rho (up, down): 1.925E-05 1.141E-02 total cpu time spent up to now is 6249.3 secs total energy = -2349.93287558 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 53 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 6.81E-11, avg # of iterations = 2.8 negative rho (up, down): 1.789E-05 1.101E-02 total cpu time spent up to now is 6355.1 secs total energy = -2349.93288137 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 54 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 4.99E-11, avg # of iterations = 7.1 negative rho (up, down): 1.661E-05 1.077E-02 total cpu time spent up to now is 6514.8 secs total energy = -2349.93288886 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 55 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 4.99E-11, avg # of iterations = 4.8 negative rho (up, down): 1.543E-05 1.045E-02 total cpu time spent up to now is 6638.0 secs total energy = -2349.93289459 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 56 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 3.91E-11, avg # of iterations = 6.0 negative rho (up, down): 1.435E-05 1.006E-02 total cpu time spent up to now is 6780.3 secs total energy = -2349.93290152 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 57 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 3.91E-11, avg # of iterations = 5.0 negative rho (up, down): 1.337E-05 9.786E-03 total cpu time spent up to now is 6911.5 secs total energy = -2349.93290709 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 58 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 5.5 negative rho (up, down): 1.246E-05 9.560E-03 total cpu time spent up to now is 7056.3 secs total energy = -2349.93291313 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 59 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 5.2 negative rho (up, down): 1.160E-05 9.224E-03 total cpu time spent up to now is 7193.8 secs total energy = -2349.93291788 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 60 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 3.17E-11, avg # of iterations = 5.6 negative rho (up, down): 1.080E-05 8.999E-03 total cpu time spent up to now is 7334.9 secs total energy = -2349.93292165 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 61 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 7.1 negative rho (up, down): 1.006E-05 8.760E-03 total cpu time spent up to now is 7499.3 secs total energy = -2349.93292555 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 62 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 6.8 negative rho (up, down): 9.373E-06 8.597E-03 total cpu time spent up to now is 7650.5 secs total energy = -2349.93292812 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 63 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 6.9 negative rho (up, down): 8.740E-06 8.421E-03 total cpu time spent up to now is 7810.1 secs total energy = -2349.93293099 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 64 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 6.9 negative rho (up, down): 8.156E-06 8.280E-03 total cpu time spent up to now is 7964.5 secs total energy = -2349.93293325 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 65 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 6.4 negative rho (up, down): 7.605E-06 8.091E-03 total cpu time spent up to now is 8113.7 secs total energy = -2349.93293468 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 66 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 6.5 negative rho (up, down): 7.102E-06 7.954E-03 total cpu time spent up to now is 8266.3 secs total energy = -2349.93293599 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 67 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 6.2 negative rho (up, down): 6.639E-06 7.851E-03 total cpu time spent up to now is 8424.4 secs total energy = -2349.93293671 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 68 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 6.5 negative rho (up, down): 6.212E-06 7.721E-03 total cpu time spent up to now is 8576.1 secs total energy = -2349.93293707 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 69 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 6.1 negative rho (up, down): 5.809E-06 7.539E-03 total cpu time spent up to now is 8725.7 secs total energy = -2349.93293711 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 70 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 7.2 negative rho (up, down): 5.446E-06 7.435E-03 total cpu time spent up to now is 8893.8 secs total energy = -2349.93293793 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 71 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 6.4 negative rho (up, down): 5.110E-06 7.380E-03 total cpu time spent up to now is 9044.6 secs total energy = -2349.93293790 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 72 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 7.0 negative rho (up, down): 4.792E-06 7.301E-03 total cpu time spent up to now is 9201.4 secs total energy = -2349.93293813 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 73 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 6.4 negative rho (up, down): 4.510E-06 7.219E-03 total cpu time spent up to now is 9359.9 secs total energy = -2349.93293809 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 74 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 6.8 negative rho (up, down): 4.244E-06 7.190E-03 total cpu time spent up to now is 9514.3 secs total energy = -2349.93293800 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 75 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 5.2 negative rho (up, down): 3.988E-06 7.182E-03 total cpu time spent up to now is 9656.8 secs total energy = -2349.93293772 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 76 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 6.3 negative rho (up, down): 3.764E-06 7.129E-03 total cpu time spent up to now is 9810.0 secs total energy = -2349.93293811 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 77 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 5.9 negative rho (up, down): 3.553E-06 7.166E-03 total cpu time spent up to now is 9953.4 secs total energy = -2349.93293740 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 78 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 6.0 negative rho (up, down): 3.364E-06 7.160E-03 total cpu time spent up to now is 10098.2 secs total energy = -2349.93293689 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 79 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 5.8 negative rho (up, down): 3.187E-06 7.169E-03 total cpu time spent up to now is 10253.0 secs total energy = -2349.93293685 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 80 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 6.0 negative rho (up, down): 3.022E-06 7.152E-03 total cpu time spent up to now is 10399.5 secs total energy = -2349.93293607 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 81 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 6.7 negative rho (up, down): 2.868E-06 7.179E-03 total cpu time spent up to now is 10558.6 secs total energy = -2349.93293584 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 82 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 5.3 negative rho (up, down): 2.725E-06 7.150E-03 total cpu time spent up to now is 10702.6 secs total energy = -2349.93293511 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 83 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 5.6 negative rho (up, down): 2.593E-06 7.146E-03 total cpu time spent up to now is 10847.8 secs total energy = -2349.93293474 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 84 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 6.3 negative rho (up, down): 2.466E-06 7.171E-03 total cpu time spent up to now is 11003.2 secs total energy = -2349.93293407 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 85 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 7.0 negative rho (up, down): 2.350E-06 7.160E-03 total cpu time spent up to now is 11169.1 secs total energy = -2349.93293411 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 86 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 5.9 negative rho (up, down): 2.246E-06 7.129E-03 total cpu time spent up to now is 11313.2 secs total energy = -2349.93293361 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 87 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 6.1 negative rho (up, down): 2.146E-06 7.095E-03 total cpu time spent up to now is 11465.4 secs total energy = -2349.93293300 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 88 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 6.8 negative rho (up, down): 2.054E-06 7.090E-03 total cpu time spent up to now is 11628.2 secs total energy = -2349.93293295 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 89 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 7.2 negative rho (up, down): 1.970E-06 7.042E-03 total cpu time spent up to now is 11784.2 secs total energy = -2349.93293291 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 90 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 7.2 negative rho (up, down): 1.892E-06 7.039E-03 total cpu time spent up to now is 11937.7 secs total energy = -2349.93293249 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 91 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 6.6 negative rho (up, down): 1.818E-06 7.028E-03 total cpu time spent up to now is 12090.4 secs total energy = -2349.93293239 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 92 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.20E-11, avg # of iterations = 5.6 negative rho (up, down): 1.750E-06 7.054E-03 total cpu time spent up to now is 12244.4 secs total energy = -2349.93293213 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 93 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.20E-11, avg # of iterations = 5.2 negative rho (up, down): 1.687E-06 7.058E-03 total cpu time spent up to now is 12388.4 secs total energy = -2349.93293210 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 94 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.20E-11, avg # of iterations = 3.1 negative rho (up, down): 1.628E-06 7.066E-03 total cpu time spent up to now is 12497.1 secs total energy = -2349.93293129 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 95 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.20E-11, avg # of iterations = 6.3 negative rho (up, down): 1.572E-06 7.053E-03 total cpu time spent up to now is 12657.4 secs total energy = -2349.93293154 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 96 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 6.5 negative rho (up, down): 1.520E-06 7.060E-03 total cpu time spent up to now is 12814.8 secs total energy = -2349.93293167 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 97 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 5.0 negative rho (up, down): 1.472E-06 7.046E-03 total cpu time spent up to now is 12952.0 secs total energy = -2349.93293144 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 98 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 6.8 negative rho (up, down): 1.427E-06 7.057E-03 total cpu time spent up to now is 13115.9 secs total energy = -2349.93293144 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 99 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 6.3 negative rho (up, down): 1.385E-06 7.051E-03 total cpu time spent up to now is 13263.7 secs total energy = -2349.93293132 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #100 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 7.2 negative rho (up, down): 1.346E-06 7.055E-03 total cpu time spent up to now is 13419.8 secs total energy = -2349.93293125 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #101 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 6.5 negative rho (up, down): 1.310E-06 7.072E-03 total cpu time spent up to now is 13571.0 secs total energy = -2349.93293094 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #102 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 6.4 negative rho (up, down): 1.276E-06 7.061E-03 total cpu time spent up to now is 13722.9 secs total energy = -2349.93293064 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #103 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 6.8 negative rho (up, down): 1.243E-06 7.077E-03 total cpu time spent up to now is 13881.9 secs total energy = -2349.93293062 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #104 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 6.8 negative rho (up, down): 1.213E-06 7.057E-03 total cpu time spent up to now is 14048.7 secs total energy = -2349.93293091 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #105 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 5.9 negative rho (up, down): 1.185E-06 7.058E-03 total cpu time spent up to now is 14196.8 secs total energy = -2349.93293090 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #106 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 6.0 negative rho (up, down): 1.159E-06 7.063E-03 total cpu time spent up to now is 14343.7 secs total energy = -2349.93293086 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #107 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 6.5 negative rho (up, down): 1.134E-06 7.084E-03 total cpu time spent up to now is 14493.5 secs total energy = -2349.93293096 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #108 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 6.9 negative rho (up, down): 1.110E-06 7.099E-03 total cpu time spent up to now is 14647.8 secs total energy = -2349.93293077 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #109 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 6.8 negative rho (up, down): 1.088E-06 7.090E-03 total cpu time spent up to now is 14801.5 secs total energy = -2349.93293055 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #110 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 7.3 negative rho (up, down): 1.068E-06 7.085E-03 total cpu time spent up to now is 14967.4 secs total energy = -2349.93293017 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #111 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 6.6 negative rho (up, down): 1.048E-06 7.084E-03 total cpu time spent up to now is 15123.2 secs total energy = -2349.93293043 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #112 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 6.1 negative rho (up, down): 1.030E-06 7.093E-03 total cpu time spent up to now is 15274.6 secs total energy = -2349.93293083 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #113 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 5.3 negative rho (up, down): 1.013E-06 7.099E-03 total cpu time spent up to now is 15416.7 secs total energy = -2349.93293106 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #114 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 3.2 negative rho (up, down): 9.975E-07 7.102E-03 total cpu time spent up to now is 15525.4 secs total energy = -2349.93293058 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #115 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 4.9 negative rho (up, down): 9.823E-07 7.088E-03 total cpu time spent up to now is 15663.9 secs total energy = -2349.93293102 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #116 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 4.6 negative rho (up, down): 9.679E-07 7.089E-03 total cpu time spent up to now is 15792.3 secs total energy = -2349.93293108 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #117 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 4.6 negative rho (up, down): 9.542E-07 7.091E-03 total cpu time spent up to now is 15926.1 secs total energy = -2349.93293042 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #118 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 9.414E-07 7.106E-03 total cpu time spent up to now is 16087.9 secs total energy = -2349.93293060 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #119 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.9 negative rho (up, down): 9.292E-07 7.095E-03 total cpu time spent up to now is 16244.3 secs total energy = -2349.93293026 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #120 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.6 negative rho (up, down): 9.178E-07 7.116E-03 total cpu time spent up to now is 16408.3 secs total energy = -2349.93293065 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #121 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.0 negative rho (up, down): 9.069E-07 7.113E-03 total cpu time spent up to now is 16555.2 secs total energy = -2349.93293037 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #122 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.0 negative rho (up, down): 8.966E-07 7.116E-03 total cpu time spent up to now is 16716.9 secs total energy = -2349.93293057 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #123 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.9 negative rho (up, down): 8.878E-07 7.125E-03 total cpu time spent up to now is 16872.9 secs total energy = -2349.93293094 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #124 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.7 negative rho (up, down): 8.789E-07 7.129E-03 total cpu time spent up to now is 17016.3 secs total energy = -2349.93293071 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #125 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.6 negative rho (up, down): 8.702E-07 7.136E-03 total cpu time spent up to now is 17171.2 secs total energy = -2349.93293074 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #126 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 8.621E-07 7.133E-03 total cpu time spent up to now is 17332.6 secs total energy = -2349.93293048 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #127 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.2 negative rho (up, down): 8.545E-07 7.147E-03 total cpu time spent up to now is 17490.9 secs total energy = -2349.93293095 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #128 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 4.5 negative rho (up, down): 8.471E-07 7.140E-03 total cpu time spent up to now is 17612.9 secs total energy = -2349.93293029 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #129 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.2 negative rho (up, down): 8.402E-07 7.135E-03 total cpu time spent up to now is 17763.9 secs total energy = -2349.93293060 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #130 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.0 negative rho (up, down): 8.334E-07 7.120E-03 total cpu time spent up to now is 17924.6 secs total energy = -2349.93293041 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #131 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.1 negative rho (up, down): 8.272E-07 7.129E-03 total cpu time spent up to now is 18076.5 secs total energy = -2349.93293042 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #132 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.2 negative rho (up, down): 8.214E-07 7.114E-03 total cpu time spent up to now is 18229.9 secs total energy = -2349.93293066 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #133 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.4 negative rho (up, down): 8.161E-07 7.113E-03 total cpu time spent up to now is 18371.1 secs total energy = -2349.93293049 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #134 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.6 negative rho (up, down): 8.105E-07 7.118E-03 total cpu time spent up to now is 18530.2 secs total energy = -2349.93293040 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #135 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.9 negative rho (up, down): 8.055E-07 7.109E-03 total cpu time spent up to now is 18689.4 secs total energy = -2349.93293050 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #136 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.2 negative rho (up, down): 8.004E-07 7.110E-03 total cpu time spent up to now is 18847.6 secs total energy = -2349.93293047 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #137 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.3 negative rho (up, down): 7.968E-07 7.123E-03 total cpu time spent up to now is 18996.0 secs total energy = -2349.93293039 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #138 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.0 negative rho (up, down): 7.924E-07 7.117E-03 total cpu time spent up to now is 19151.9 secs total energy = -2349.93293040 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #139 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.4 negative rho (up, down): 7.885E-07 7.114E-03 total cpu time spent up to now is 19304.6 secs total energy = -2349.93293045 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #140 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.4 negative rho (up, down): 7.847E-07 7.106E-03 total cpu time spent up to now is 19457.1 secs total energy = -2349.93293050 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #141 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.808E-07 7.113E-03 total cpu time spent up to now is 19617.7 secs total energy = -2349.93293047 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #142 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.7 negative rho (up, down): 7.779E-07 7.110E-03 total cpu time spent up to now is 19772.5 secs total energy = -2349.93293037 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #143 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.2 negative rho (up, down): 7.745E-07 7.109E-03 total cpu time spent up to now is 19935.4 secs total energy = -2349.93293011 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #144 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.4 negative rho (up, down): 7.712E-07 7.117E-03 total cpu time spent up to now is 20106.0 secs total energy = -2349.93293036 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #145 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.3 negative rho (up, down): 7.685E-07 7.121E-03 total cpu time spent up to now is 20267.6 secs total energy = -2349.93293046 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #146 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.3 negative rho (up, down): 7.657E-07 7.118E-03 total cpu time spent up to now is 20431.1 secs total energy = -2349.93293021 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #147 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.4 negative rho (up, down): 7.631E-07 7.106E-03 total cpu time spent up to now is 20597.1 secs total energy = -2349.93293079 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #148 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.5 negative rho (up, down): 7.604E-07 7.103E-03 total cpu time spent up to now is 20751.6 secs total energy = -2349.93293061 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #149 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.4 negative rho (up, down): 7.585E-07 7.113E-03 total cpu time spent up to now is 20899.1 secs total energy = -2349.93293030 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #150 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.4 negative rho (up, down): 7.563E-07 7.112E-03 total cpu time spent up to now is 21054.6 secs total energy = -2349.93293031 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #151 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.6 negative rho (up, down): 7.542E-07 7.108E-03 total cpu time spent up to now is 21210.2 secs total energy = -2349.93293083 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #152 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 4.7 negative rho (up, down): 7.520E-07 7.106E-03 total cpu time spent up to now is 21346.4 secs total energy = -2349.93293038 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #153 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.9 negative rho (up, down): 7.500E-07 7.100E-03 total cpu time spent up to now is 21508.4 secs total energy = -2349.93293060 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #154 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.9 negative rho (up, down): 7.482E-07 7.109E-03 total cpu time spent up to now is 21678.8 secs total energy = -2349.93293078 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #155 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.5 negative rho (up, down): 7.464E-07 7.117E-03 total cpu time spent up to now is 21830.1 secs total energy = -2349.93293023 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #156 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.2 negative rho (up, down): 7.448E-07 7.118E-03 total cpu time spent up to now is 21998.3 secs total energy = -2349.93293037 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #157 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.2 negative rho (up, down): 7.434E-07 7.117E-03 total cpu time spent up to now is 22160.8 secs total energy = -2349.93293040 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #158 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.419E-07 7.118E-03 total cpu time spent up to now is 22327.0 secs total energy = -2349.93293031 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #159 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.404E-07 7.116E-03 total cpu time spent up to now is 22492.5 secs total energy = -2349.93293046 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #160 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.4 negative rho (up, down): 7.391E-07 7.117E-03 total cpu time spent up to now is 22660.7 secs total energy = -2349.93292995 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #161 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.379E-07 7.113E-03 total cpu time spent up to now is 22827.5 secs total energy = -2349.93293041 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #162 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.5 negative rho (up, down): 7.367E-07 7.110E-03 total cpu time spent up to now is 22969.9 secs total energy = -2349.93293020 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #163 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.4 negative rho (up, down): 7.356E-07 7.112E-03 total cpu time spent up to now is 23134.4 secs total energy = -2349.93292992 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #164 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.5 negative rho (up, down): 7.344E-07 7.112E-03 total cpu time spent up to now is 23304.6 secs total energy = -2349.93293022 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #165 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.9 negative rho (up, down): 7.333E-07 7.111E-03 total cpu time spent up to now is 23452.1 secs total energy = -2349.93293005 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #166 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.2 negative rho (up, down): 7.324E-07 7.107E-03 total cpu time spent up to now is 23628.1 secs total energy = -2349.93292998 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #167 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.315E-07 7.103E-03 total cpu time spent up to now is 23795.8 secs total energy = -2349.93293025 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #168 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.306E-07 7.102E-03 total cpu time spent up to now is 23957.4 secs total energy = -2349.93293019 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #169 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.4 negative rho (up, down): 7.297E-07 7.100E-03 total cpu time spent up to now is 24119.1 secs total energy = -2349.93293056 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #170 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.9 negative rho (up, down): 7.289E-07 7.102E-03 total cpu time spent up to now is 24271.5 secs total energy = -2349.93293071 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #171 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.9 negative rho (up, down): 7.282E-07 7.105E-03 total cpu time spent up to now is 24413.3 secs total energy = -2349.93293045 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #172 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.5 negative rho (up, down): 7.274E-07 7.106E-03 total cpu time spent up to now is 24580.7 secs total energy = -2349.93292991 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #173 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 8.6 negative rho (up, down): 7.268E-07 7.102E-03 total cpu time spent up to now is 24759.8 secs total energy = -2349.93293037 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #174 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.261E-07 7.101E-03 total cpu time spent up to now is 24923.0 secs total energy = -2349.93293036 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #175 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.5 negative rho (up, down): 7.255E-07 7.099E-03 total cpu time spent up to now is 25079.7 secs total energy = -2349.93293052 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #176 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.6 negative rho (up, down): 7.248E-07 7.099E-03 total cpu time spent up to now is 25240.4 secs total energy = -2349.93292999 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #177 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.242E-07 7.100E-03 total cpu time spent up to now is 25418.9 secs total energy = -2349.93293060 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #178 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.3 negative rho (up, down): 7.237E-07 7.102E-03 total cpu time spent up to now is 25570.0 secs total energy = -2349.93293043 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #179 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.9 negative rho (up, down): 7.232E-07 7.102E-03 total cpu time spent up to now is 25725.4 secs total energy = -2349.93292994 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #180 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.0 negative rho (up, down): 7.227E-07 7.101E-03 total cpu time spent up to now is 25892.6 secs total energy = -2349.93293051 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #181 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.6 negative rho (up, down): 7.217E-07 7.095E-03 total cpu time spent up to now is 26043.4 secs total energy = -2349.93293011 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #182 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.213E-07 7.098E-03 total cpu time spent up to now is 26211.6 secs total energy = -2349.93293034 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #183 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.7 negative rho (up, down): 7.210E-07 7.101E-03 total cpu time spent up to now is 26379.0 secs total energy = -2349.93293050 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #184 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.1 negative rho (up, down): 7.208E-07 7.102E-03 total cpu time spent up to now is 26526.1 secs total energy = -2349.93292991 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #185 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.3 negative rho (up, down): 7.203E-07 7.103E-03 total cpu time spent up to now is 26688.9 secs total energy = -2349.93292994 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #186 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.7 negative rho (up, down): 7.199E-07 7.103E-03 total cpu time spent up to now is 26858.2 secs total energy = -2349.93293010 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #187 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.4 negative rho (up, down): 7.196E-07 7.103E-03 total cpu time spent up to now is 27017.9 secs total energy = -2349.93293032 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #188 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.192E-07 7.099E-03 total cpu time spent up to now is 27173.2 secs total energy = -2349.93293009 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #189 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.3 negative rho (up, down): 7.188E-07 7.099E-03 total cpu time spent up to now is 27348.0 secs total energy = -2349.93293014 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #190 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.186E-07 7.100E-03 total cpu time spent up to now is 27512.1 secs total energy = -2349.93293004 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #191 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.3 negative rho (up, down): 7.183E-07 7.100E-03 total cpu time spent up to now is 27676.4 secs total energy = -2349.93293000 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #192 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.180E-07 7.100E-03 total cpu time spent up to now is 27841.7 secs total energy = -2349.93292997 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #193 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.7 negative rho (up, down): 7.178E-07 7.100E-03 total cpu time spent up to now is 28003.1 secs total energy = -2349.93293012 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #194 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.9 negative rho (up, down): 7.175E-07 7.100E-03 total cpu time spent up to now is 28162.0 secs total energy = -2349.93292991 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #195 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.172E-07 7.100E-03 total cpu time spent up to now is 28331.5 secs total energy = -2349.93293023 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #196 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.7 negative rho (up, down): 7.170E-07 7.101E-03 total cpu time spent up to now is 28487.3 secs total energy = -2349.93293020 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #197 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.2 negative rho (up, down): 7.168E-07 7.100E-03 total cpu time spent up to now is 28647.0 secs total energy = -2349.93293005 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #198 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.4 negative rho (up, down): 7.166E-07 7.101E-03 total cpu time spent up to now is 28810.2 secs total energy = -2349.93293007 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #199 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.4 negative rho (up, down): 7.164E-07 7.102E-03 total cpu time spent up to now is 28973.3 secs total energy = -2349.93293024 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #200 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.162E-07 7.101E-03 total cpu time spent up to now is 29127.2 secs total energy = -2349.93292987 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #201 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.6 negative rho (up, down): 7.160E-07 7.100E-03 total cpu time spent up to now is 29307.3 secs total energy = -2349.93292989 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #202 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.158E-07 7.100E-03 total cpu time spent up to now is 29474.5 secs total energy = -2349.93293005 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #203 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.7 negative rho (up, down): 7.157E-07 7.100E-03 total cpu time spent up to now is 29635.7 secs total energy = -2349.93293046 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #204 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.9 negative rho (up, down): 7.155E-07 7.101E-03 total cpu time spent up to now is 29783.8 secs total energy = -2349.93293014 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #205 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.9 negative rho (up, down): 7.154E-07 7.101E-03 total cpu time spent up to now is 29943.5 secs total energy = -2349.93292990 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #206 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.9 negative rho (up, down): 7.152E-07 7.100E-03 total cpu time spent up to now is 30106.9 secs total energy = -2349.93292972 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #207 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.8 negative rho (up, down): 7.151E-07 7.100E-03 total cpu time spent up to now is 30289.5 secs total energy = -2349.93293035 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #208 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.9 negative rho (up, down): 7.149E-07 7.099E-03 total cpu time spent up to now is 30444.4 secs total energy = -2349.93293019 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #209 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.5 negative rho (up, down): 7.148E-07 7.098E-03 total cpu time spent up to now is 30609.2 secs total energy = -2349.93293031 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #210 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.147E-07 7.098E-03 total cpu time spent up to now is 30762.1 secs total energy = -2349.93293046 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #211 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.7 negative rho (up, down): 7.146E-07 7.098E-03 total cpu time spent up to now is 30923.4 secs total energy = -2349.93293015 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #212 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.6 negative rho (up, down): 7.145E-07 7.100E-03 total cpu time spent up to now is 31085.7 secs total energy = -2349.93293033 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #213 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.1 negative rho (up, down): 7.144E-07 7.100E-03 total cpu time spent up to now is 31242.6 secs total energy = -2349.93292985 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #214 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.143E-07 7.099E-03 total cpu time spent up to now is 31408.2 secs total energy = -2349.93293031 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #215 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.2 negative rho (up, down): 7.142E-07 7.098E-03 total cpu time spent up to now is 31566.1 secs total energy = -2349.93292996 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #216 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.9 negative rho (up, down): 7.141E-07 7.098E-03 total cpu time spent up to now is 31732.0 secs total energy = -2349.93293034 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #217 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.4 negative rho (up, down): 7.140E-07 7.098E-03 total cpu time spent up to now is 31885.8 secs total energy = -2349.93293015 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #218 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.3 negative rho (up, down): 7.139E-07 7.099E-03 total cpu time spent up to now is 32058.8 secs total energy = -2349.93293034 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #219 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.2 negative rho (up, down): 7.139E-07 7.099E-03 total cpu time spent up to now is 32208.8 secs total energy = -2349.93293062 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #220 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.0 negative rho (up, down): 7.138E-07 7.100E-03 total cpu time spent up to now is 32336.1 secs total energy = -2349.93293018 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #221 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.5 negative rho (up, down): 7.137E-07 7.100E-03 total cpu time spent up to now is 32499.1 secs total energy = -2349.93293028 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #222 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.6 negative rho (up, down): 7.136E-07 7.099E-03 total cpu time spent up to now is 32657.2 secs total energy = -2349.93292985 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #223 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.7 negative rho (up, down): 7.135E-07 7.098E-03 total cpu time spent up to now is 32821.2 secs total energy = -2349.93292991 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #224 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.134E-07 7.099E-03 total cpu time spent up to now is 32984.3 secs total energy = -2349.93292990 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #225 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.0 negative rho (up, down): 7.134E-07 7.099E-03 total cpu time spent up to now is 33157.1 secs total energy = -2349.93293006 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #226 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.133E-07 7.100E-03 total cpu time spent up to now is 33316.2 secs total energy = -2349.93292990 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #227 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.132E-07 7.099E-03 total cpu time spent up to now is 33484.0 secs total energy = -2349.93292998 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #228 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.0 negative rho (up, down): 7.132E-07 7.099E-03 total cpu time spent up to now is 33648.9 secs total energy = -2349.93292999 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #229 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.131E-07 7.099E-03 total cpu time spent up to now is 33812.8 secs total energy = -2349.93293052 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #230 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.1 negative rho (up, down): 7.130E-07 7.099E-03 total cpu time spent up to now is 33951.0 secs total energy = -2349.93293002 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #231 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.3 negative rho (up, down): 7.130E-07 7.099E-03 total cpu time spent up to now is 34116.9 secs total energy = -2349.93292965 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #232 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.6 negative rho (up, down): 7.130E-07 7.099E-03 total cpu time spent up to now is 34289.6 secs total energy = -2349.93292989 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #233 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.129E-07 7.098E-03 total cpu time spent up to now is 34457.6 secs total energy = -2349.93293001 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #234 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.0 negative rho (up, down): 7.128E-07 7.099E-03 total cpu time spent up to now is 34617.9 secs total energy = -2349.93292993 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #235 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.127E-07 7.099E-03 total cpu time spent up to now is 34776.6 secs total energy = -2349.93293019 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #236 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.0 negative rho (up, down): 7.126E-07 7.099E-03 total cpu time spent up to now is 34931.8 secs total energy = -2349.93293009 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #237 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.0 negative rho (up, down): 7.126E-07 7.099E-03 total cpu time spent up to now is 35091.3 secs total energy = -2349.93293040 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #238 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.5 negative rho (up, down): 7.125E-07 7.098E-03 total cpu time spent up to now is 35238.6 secs total energy = -2349.93293053 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #239 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.1 negative rho (up, down): 7.127E-07 7.101E-03 total cpu time spent up to now is 35365.5 secs total energy = -2349.93293016 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #240 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.3 negative rho (up, down): 7.126E-07 7.101E-03 total cpu time spent up to now is 35519.0 secs total energy = -2349.93292991 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #241 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.125E-07 7.100E-03 total cpu time spent up to now is 35677.2 secs total energy = -2349.93292986 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #242 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.9 negative rho (up, down): 7.125E-07 7.100E-03 total cpu time spent up to now is 35847.9 secs total energy = -2349.93293007 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #243 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.4 negative rho (up, down): 7.125E-07 7.100E-03 total cpu time spent up to now is 36009.9 secs total energy = -2349.93292982 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #244 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.0 negative rho (up, down): 7.124E-07 7.099E-03 total cpu time spent up to now is 36175.4 secs total energy = -2349.93292998 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #245 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.6 negative rho (up, down): 7.124E-07 7.099E-03 total cpu time spent up to now is 36335.1 secs total energy = -2349.93293018 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #246 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.5 negative rho (up, down): 7.124E-07 7.099E-03 total cpu time spent up to now is 36479.2 secs total energy = -2349.93293041 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #247 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.2 negative rho (up, down): 7.124E-07 7.100E-03 total cpu time spent up to now is 36617.4 secs total energy = -2349.93293026 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #248 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.5 negative rho (up, down): 7.123E-07 7.100E-03 total cpu time spent up to now is 36769.0 secs total energy = -2349.93293013 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #249 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.5 negative rho (up, down): 7.123E-07 7.100E-03 total cpu time spent up to now is 36930.8 secs total energy = -2349.93293032 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #250 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.3 negative rho (up, down): 7.123E-07 7.098E-03 total cpu time spent up to now is 37079.3 secs total energy = -2349.93293016 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #251 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.5 negative rho (up, down): 7.122E-07 7.098E-03 total cpu time spent up to now is 37232.4 secs total energy = -2349.93292997 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #252 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.3 negative rho (up, down): 7.122E-07 7.099E-03 total cpu time spent up to now is 37396.1 secs total energy = -2349.93293001 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #253 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.2 negative rho (up, down): 7.121E-07 7.099E-03 total cpu time spent up to now is 37560.6 secs total energy = -2349.93292985 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #254 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.121E-07 7.098E-03 total cpu time spent up to now is 37724.8 secs total energy = -2349.93293011 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #255 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.121E-07 7.097E-03 total cpu time spent up to now is 37887.5 secs total energy = -2349.93293038 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #256 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.2 negative rho (up, down): 7.120E-07 7.097E-03 total cpu time spent up to now is 38025.1 secs total energy = -2349.93292997 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #257 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.5 negative rho (up, down): 7.120E-07 7.097E-03 total cpu time spent up to now is 38182.1 secs total energy = -2349.93292977 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #258 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.119E-07 7.096E-03 total cpu time spent up to now is 38349.9 secs total energy = -2349.93293002 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #259 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.0 negative rho (up, down): 7.120E-07 7.097E-03 total cpu time spent up to now is 38510.1 secs total energy = -2349.93292987 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #260 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.9 negative rho (up, down): 7.120E-07 7.097E-03 total cpu time spent up to now is 38674.9 secs total energy = -2349.93292974 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #261 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.3 negative rho (up, down): 7.119E-07 7.097E-03 total cpu time spent up to now is 38853.0 secs total energy = -2349.93293002 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #262 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.4 negative rho (up, down): 7.119E-07 7.095E-03 total cpu time spent up to now is 39016.0 secs total energy = -2349.93292985 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #263 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.118E-07 7.094E-03 total cpu time spent up to now is 39184.3 secs total energy = -2349.93292985 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #264 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.2 negative rho (up, down): 7.118E-07 7.094E-03 total cpu time spent up to now is 39350.0 secs total energy = -2349.93293005 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #265 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.118E-07 7.095E-03 total cpu time spent up to now is 39505.2 secs total energy = -2349.93292993 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #266 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.118E-07 7.094E-03 total cpu time spent up to now is 39674.1 secs total energy = -2349.93292983 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #267 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.0 negative rho (up, down): 7.118E-07 7.094E-03 total cpu time spent up to now is 39837.5 secs total energy = -2349.93293013 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #268 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.4 negative rho (up, down): 7.118E-07 7.094E-03 total cpu time spent up to now is 39989.5 secs total energy = -2349.93293046 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #269 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.1 negative rho (up, down): 7.118E-07 7.094E-03 total cpu time spent up to now is 40120.5 secs total energy = -2349.93293018 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #270 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.117E-07 7.094E-03 total cpu time spent up to now is 40276.6 secs total energy = -2349.93292994 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #271 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.5 negative rho (up, down): 7.117E-07 7.094E-03 total cpu time spent up to now is 40439.7 secs total energy = -2349.93293057 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #272 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 4.8 negative rho (up, down): 7.117E-07 7.094E-03 total cpu time spent up to now is 40563.8 secs total energy = -2349.93293039 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #273 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.9 negative rho (up, down): 7.117E-07 7.093E-03 total cpu time spent up to now is 40719.6 secs total energy = -2349.93293003 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #274 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.0 negative rho (up, down): 7.117E-07 7.093E-03 total cpu time spent up to now is 40883.4 secs total energy = -2349.93293011 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #275 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.117E-07 7.093E-03 total cpu time spent up to now is 41041.7 secs total energy = -2349.93292976 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #276 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.116E-07 7.092E-03 total cpu time spent up to now is 41210.3 secs total energy = -2349.93293023 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #277 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.5 negative rho (up, down): 7.116E-07 7.093E-03 total cpu time spent up to now is 41363.8 secs total energy = -2349.93293051 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #278 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.4 negative rho (up, down): 7.116E-07 7.092E-03 total cpu time spent up to now is 41500.8 secs total energy = -2349.93293026 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #279 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.4 negative rho (up, down): 7.116E-07 7.092E-03 total cpu time spent up to now is 41660.3 secs total energy = -2349.93292968 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #280 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.116E-07 7.091E-03 total cpu time spent up to now is 41830.0 secs total energy = -2349.93293002 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #281 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.5 negative rho (up, down): 7.116E-07 7.091E-03 total cpu time spent up to now is 41991.2 secs total energy = -2349.93293048 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #282 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.2 negative rho (up, down): 7.116E-07 7.091E-03 total cpu time spent up to now is 42127.1 secs total energy = -2349.93293049 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #283 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.7 negative rho (up, down): 7.116E-07 7.091E-03 total cpu time spent up to now is 42268.5 secs total energy = -2349.93293023 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #284 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.4 negative rho (up, down): 7.116E-07 7.091E-03 total cpu time spent up to now is 42425.0 secs total energy = -2349.93292956 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #285 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 7.1 negative rho (up, down): 7.115E-07 7.091E-03 total cpu time spent up to now is 42604.1 secs total energy = -2349.93292989 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #286 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.115E-07 7.091E-03 total cpu time spent up to now is 42769.6 secs total energy = -2349.93293005 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #287 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 6.8 negative rho (up, down): 7.115E-07 7.090E-03 total cpu time spent up to now is 42928.9 secs total energy = -2349.93293015 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #288 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 5.9 negative rho (up, down): 7.115E-07 7.090E-03 total cpu time spent up to now is 43076.7 secs total energy = -2349.93293003 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #289 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 7.0 negative rho (up, down): 7.114E-07 7.090E-03 total cpu time spent up to now is 43238.8 secs total energy = -2349.93293027 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #290 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 6.9 negative rho (up, down): 7.114E-07 7.090E-03 total cpu time spent up to now is 43394.2 secs total energy = -2349.93293010 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #291 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 7.5 negative rho (up, down): 7.114E-07 7.090E-03 total cpu time spent up to now is 43564.9 secs total energy = -2349.93292990 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #292 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 6.7 negative rho (up, down): 7.114E-07 7.090E-03 total cpu time spent up to now is 43730.5 secs total energy = -2349.93292999 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #293 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 6.9 negative rho (up, down): 7.114E-07 7.090E-03 total cpu time spent up to now is 43893.6 secs total energy = -2349.93293013 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #294 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 7.3 negative rho (up, down): 7.114E-07 7.090E-03 total cpu time spent up to now is 44051.3 secs total energy = -2349.93292968 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #295 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 7.1 negative rho (up, down): 7.114E-07 7.090E-03 total cpu time spent up to now is 44222.1 secs total energy = -2349.93292972 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #296 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 6.9 negative rho (up, down): 7.114E-07 7.090E-03 total cpu time spent up to now is 44397.7 secs total energy = -2349.93292989 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #297 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 6.7 negative rho (up, down): 7.113E-07 7.090E-03 total cpu time spent up to now is 44559.8 secs total energy = -2349.93293020 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #298 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 7.1 negative rho (up, down): 7.113E-07 7.090E-03 total cpu time spent up to now is 44718.0 secs total energy = -2349.93293044 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #299 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 5.8 negative rho (up, down): 7.113E-07 7.090E-03 total cpu time spent up to now is 44860.1 secs total energy = -2349.93292999 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #300 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 6.3 negative rho (up, down): 7.113E-07 7.090E-03 total cpu time spent up to now is 45013.5 secs total energy = -2349.93293020 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #301 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 7.1 negative rho (up, down): 7.113E-07 7.090E-03 total cpu time spent up to now is 45173.1 secs total energy = -2349.93293009 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #302 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 7.2 negative rho (up, down): 7.113E-07 7.090E-03 total cpu time spent up to now is 45342.2 secs total energy = -2349.93292996 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #303 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 6.8 negative rho (up, down): 7.113E-07 7.090E-03 total cpu time spent up to now is 45506.8 secs total energy = -2349.93293021 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #304 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 6.7 negative rho (up, down): 7.113E-07 7.090E-03 total cpu time spent up to now is 45661.7 secs total energy = -2349.93293005 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #305 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 7.3 negative rho (up, down): 7.112E-07 7.090E-03 total cpu time spent up to now is 45826.0 secs total energy = -2349.93292989 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #306 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 7.6 negative rho (up, down): 7.112E-07 7.090E-03 total cpu time spent up to now is 45994.3 secs total energy = -2349.93292996 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #307 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 7.0 negative rho (up, down): 7.112E-07 7.090E-03 total cpu time spent up to now is 46160.0 secs total energy = -2349.93292954 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #308 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 6.9 negative rho (up, down): 7.112E-07 7.090E-03 total cpu time spent up to now is 46336.1 secs total energy = -2349.93293014 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #309 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 6.9 negative rho (up, down): 7.112E-07 7.090E-03 total cpu time spent up to now is 46493.2 secs total energy = -2349.93293042 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #310 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 6.0 negative rho (up, down): 7.112E-07 7.089E-03 total cpu time spent up to now is 46639.6 secs total energy = -2349.93293033 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #311 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 6.8 negative rho (up, down): 7.112E-07 7.089E-03 total cpu time spent up to now is 46792.4 secs total energy = -2349.93292994 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #312 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 7.0 negative rho (up, down): 7.112E-07 7.089E-03 total cpu time spent up to now is 46957.8 secs total energy = -2349.93293011 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #313 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 7.0 negative rho (up, down): 7.112E-07 7.088E-03 total cpu time spent up to now is 47119.2 secs total energy = -2349.93293015 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #314 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 7.3 negative rho (up, down): 7.111E-07 7.088E-03 total cpu time spent up to now is 47287.7 secs total energy = -2349.93293007 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #315 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 9.20E-12, avg # of iterations = 6.6 negative rho (up, down): 7.111E-07 7.088E-03 total cpu time spent up to now is 47445.7 secs total energy = -2349.93292976 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #316 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.8 negative rho (up, down): 7.111E-07 7.088E-03 total cpu time spent up to now is 47612.1 secs total energy = -2349.93293011 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #317 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.6 negative rho (up, down): 7.111E-07 7.087E-03 total cpu time spent up to now is 47777.0 secs total energy = -2349.93292995 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #318 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.1 negative rho (up, down): 7.111E-07 7.087E-03 total cpu time spent up to now is 47940.1 secs total energy = -2349.93293028 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #319 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.5 negative rho (up, down): 7.111E-07 7.087E-03 total cpu time spent up to now is 48098.6 secs total energy = -2349.93293040 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #320 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.7 negative rho (up, down): 7.111E-07 7.086E-03 total cpu time spent up to now is 48265.0 secs total energy = -2349.93293036 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #321 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.4 negative rho (up, down): 7.111E-07 7.086E-03 total cpu time spent up to now is 48422.1 secs total energy = -2349.93293042 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #322 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.3 negative rho (up, down): 7.111E-07 7.086E-03 total cpu time spent up to now is 48572.3 secs total energy = -2349.93293006 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #323 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.1 negative rho (up, down): 7.111E-07 7.086E-03 total cpu time spent up to now is 48733.4 secs total energy = -2349.93293023 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #324 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.3 negative rho (up, down): 7.111E-07 7.086E-03 total cpu time spent up to now is 48893.6 secs total energy = -2349.93292994 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #325 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.7 negative rho (up, down): 7.110E-07 7.085E-03 total cpu time spent up to now is 49059.5 secs total energy = -2349.93293004 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #326 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.9 negative rho (up, down): 7.110E-07 7.085E-03 total cpu time spent up to now is 49234.1 secs total energy = -2349.93293012 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #327 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.7 negative rho (up, down): 7.110E-07 7.085E-03 total cpu time spent up to now is 49400.5 secs total energy = -2349.93293010 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #328 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.0 negative rho (up, down): 7.110E-07 7.085E-03 total cpu time spent up to now is 49561.9 secs total energy = -2349.93293025 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #329 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.3 negative rho (up, down): 7.110E-07 7.085E-03 total cpu time spent up to now is 49723.5 secs total energy = -2349.93292996 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #330 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.6 negative rho (up, down): 7.110E-07 7.085E-03 total cpu time spent up to now is 49894.3 secs total energy = -2349.93293015 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #331 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.5 negative rho (up, down): 7.110E-07 7.086E-03 total cpu time spent up to now is 50059.5 secs total energy = -2349.93293025 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #332 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.6 negative rho (up, down): 7.110E-07 7.085E-03 total cpu time spent up to now is 50226.4 secs total energy = -2349.93293003 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #333 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.1 negative rho (up, down): 7.110E-07 7.085E-03 total cpu time spent up to now is 50391.2 secs total energy = -2349.93293006 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #334 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.6 negative rho (up, down): 7.110E-07 7.085E-03 total cpu time spent up to now is 50559.8 secs total energy = -2349.93292998 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #335 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.0 negative rho (up, down): 7.110E-07 7.085E-03 total cpu time spent up to now is 50725.6 secs total energy = -2349.93292991 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #336 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.9 negative rho (up, down): 7.110E-07 7.085E-03 total cpu time spent up to now is 50893.2 secs total energy = -2349.93293030 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #337 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.7 negative rho (up, down): 7.110E-07 7.085E-03 total cpu time spent up to now is 51063.2 secs total energy = -2349.93293013 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #338 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.3 negative rho (up, down): 7.110E-07 7.085E-03 total cpu time spent up to now is 51224.4 secs total energy = -2349.93292998 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #339 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.5 negative rho (up, down): 7.109E-07 7.085E-03 total cpu time spent up to now is 51392.0 secs total energy = -2349.93293004 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #340 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.9 negative rho (up, down): 7.109E-07 7.085E-03 total cpu time spent up to now is 51562.4 secs total energy = -2349.93293013 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #341 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.2 negative rho (up, down): 7.109E-07 7.085E-03 total cpu time spent up to now is 51725.7 secs total energy = -2349.93293026 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #342 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.4 negative rho (up, down): 7.109E-07 7.085E-03 total cpu time spent up to now is 51883.2 secs total energy = -2349.93293025 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #343 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.6 negative rho (up, down): 7.109E-07 7.085E-03 total cpu time spent up to now is 52050.7 secs total energy = -2349.93293064 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #344 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 5.0 negative rho (up, down): 7.109E-07 7.085E-03 total cpu time spent up to now is 52180.0 secs total energy = -2349.93293012 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #345 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.2 negative rho (up, down): 7.109E-07 7.085E-03 total cpu time spent up to now is 52347.7 secs total energy = -2349.93293018 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #346 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.1 negative rho (up, down): 7.109E-07 7.085E-03 total cpu time spent up to now is 52509.9 secs total energy = -2349.93293042 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #347 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 5.9 negative rho (up, down): 7.109E-07 7.084E-03 total cpu time spent up to now is 52656.4 secs total energy = -2349.93293043 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #348 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 5.3 negative rho (up, down): 7.109E-07 7.084E-03 total cpu time spent up to now is 52797.1 secs total energy = -2349.93293027 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #349 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.2 negative rho (up, down): 7.109E-07 7.085E-03 total cpu time spent up to now is 52970.2 secs total energy = -2349.93292994 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #350 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 8.1 negative rho (up, down): 7.109E-07 7.084E-03 total cpu time spent up to now is 53145.0 secs total energy = -2349.93292976 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #351 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.3 negative rho (up, down): 7.109E-07 7.084E-03 total cpu time spent up to now is 53315.2 secs total energy = -2349.93292978 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #352 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.1 negative rho (up, down): 7.109E-07 7.084E-03 total cpu time spent up to now is 53484.6 secs total energy = -2349.93292989 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #353 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.5 negative rho (up, down): 7.109E-07 7.084E-03 total cpu time spent up to now is 53647.5 secs total energy = -2349.93293011 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #354 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.7 negative rho (up, down): 7.109E-07 7.084E-03 total cpu time spent up to now is 53808.2 secs total energy = -2349.93293056 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #355 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 5.9 negative rho (up, down): 7.108E-07 7.084E-03 total cpu time spent up to now is 53961.0 secs total energy = -2349.93293033 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #356 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.5 negative rho (up, down): 7.109E-07 7.084E-03 total cpu time spent up to now is 54113.5 secs total energy = -2349.93293067 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #357 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 4.4 negative rho (up, down): 7.109E-07 7.084E-03 total cpu time spent up to now is 54233.6 secs total energy = -2349.93293053 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #358 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 5.2 negative rho (up, down): 7.109E-07 7.084E-03 total cpu time spent up to now is 54370.6 secs total energy = -2349.93293047 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #359 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.2 negative rho (up, down): 7.109E-07 7.084E-03 total cpu time spent up to now is 54519.0 secs total energy = -2349.93293002 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #360 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.2 negative rho (up, down): 7.108E-07 7.084E-03 total cpu time spent up to now is 54686.5 secs total energy = -2349.93292975 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #361 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.5 negative rho (up, down): 7.108E-07 7.083E-03 total cpu time spent up to now is 54867.3 secs total energy = -2349.93293005 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #362 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.3 negative rho (up, down): 7.108E-07 7.083E-03 total cpu time spent up to now is 55034.2 secs total energy = -2349.93292978 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #363 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.0 negative rho (up, down): 7.108E-07 7.083E-03 total cpu time spent up to now is 55203.1 secs total energy = -2349.93293022 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #364 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.7 negative rho (up, down): 7.108E-07 7.083E-03 total cpu time spent up to now is 55360.8 secs total energy = -2349.93293037 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #365 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.3 negative rho (up, down): 7.108E-07 7.083E-03 total cpu time spent up to now is 55517.5 secs total energy = -2349.93293029 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #366 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.8 negative rho (up, down): 7.108E-07 7.083E-03 total cpu time spent up to now is 55671.9 secs total energy = -2349.93293042 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #367 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.2 negative rho (up, down): 7.108E-07 7.083E-03 total cpu time spent up to now is 55828.8 secs total energy = -2349.93293006 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #368 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.0 negative rho (up, down): 7.108E-07 7.083E-03 total cpu time spent up to now is 55991.1 secs total energy = -2349.93293000 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #369 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.9 negative rho (up, down): 7.108E-07 7.082E-03 total cpu time spent up to now is 56162.7 secs total energy = -2349.93293009 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #370 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.4 negative rho (up, down): 7.108E-07 7.082E-03 total cpu time spent up to now is 56331.5 secs total energy = -2349.93293014 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #371 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.7 negative rho (up, down): 7.108E-07 7.082E-03 total cpu time spent up to now is 56497.2 secs total energy = -2349.93293013 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #372 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.0 negative rho (up, down): 7.108E-07 7.082E-03 total cpu time spent up to now is 56661.0 secs total energy = -2349.93293049 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #373 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.0 negative rho (up, down): 7.108E-07 7.082E-03 total cpu time spent up to now is 56815.7 secs total energy = -2349.93293030 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #374 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.3 negative rho (up, down): 7.108E-07 7.082E-03 total cpu time spent up to now is 56973.0 secs total energy = -2349.93293041 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #375 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.5 negative rho (up, down): 7.108E-07 7.082E-03 total cpu time spent up to now is 57123.4 secs total energy = -2349.93293004 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #376 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.1 negative rho (up, down): 7.108E-07 7.082E-03 total cpu time spent up to now is 57291.0 secs total energy = -2349.93293004 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #377 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.0 negative rho (up, down): 7.108E-07 7.082E-03 total cpu time spent up to now is 57454.7 secs total energy = -2349.93292987 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #378 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.1 negative rho (up, down): 7.108E-07 7.081E-03 total cpu time spent up to now is 57624.4 secs total energy = -2349.93292996 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #379 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.9 negative rho (up, down): 7.108E-07 7.081E-03 total cpu time spent up to now is 57808.1 secs total energy = -2349.93293003 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #380 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.9 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 57980.5 secs total energy = -2349.93292987 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #381 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.9 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 58148.4 secs total energy = -2349.93293036 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #382 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.3 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 58307.8 secs total energy = -2349.93293033 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #383 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.4 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 58464.9 secs total energy = -2349.93293024 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #384 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.3 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 58636.3 secs total energy = -2349.93293003 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #385 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.8 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 58802.4 secs total energy = -2349.93292994 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #386 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.0 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 58971.2 secs total energy = -2349.93293004 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #387 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.0 negative rho (up, down): 7.107E-07 7.082E-03 total cpu time spent up to now is 59139.9 secs total energy = -2349.93292982 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #388 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 8.1 negative rho (up, down): 7.107E-07 7.082E-03 total cpu time spent up to now is 59315.7 secs total energy = -2349.93292997 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #389 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.8 negative rho (up, down): 7.107E-07 7.082E-03 total cpu time spent up to now is 59481.8 secs total energy = -2349.93292988 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #390 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.0 negative rho (up, down): 7.107E-07 7.082E-03 total cpu time spent up to now is 59659.7 secs total energy = -2349.93293021 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #391 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.7 negative rho (up, down): 7.107E-07 7.082E-03 total cpu time spent up to now is 59820.0 secs total energy = -2349.93293071 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #392 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 5.3 negative rho (up, down): 7.107E-07 7.082E-03 total cpu time spent up to now is 59951.5 secs total energy = -2349.93293048 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #393 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.6 negative rho (up, down): 7.107E-07 7.082E-03 total cpu time spent up to now is 60104.6 secs total energy = -2349.93293069 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #394 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 5.5 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 60241.5 secs total energy = -2349.93292991 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #395 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.2 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 60411.3 secs total energy = -2349.93293019 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #396 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.9 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 60584.0 secs total energy = -2349.93293003 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #397 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 8.0 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 60759.2 secs total energy = -2349.93293005 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #398 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.3 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 60928.7 secs total energy = -2349.93293003 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #399 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.9 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 61093.3 secs total energy = -2349.93293014 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #400 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.9 negative rho (up, down): 7.107E-07 7.081E-03 total cpu time spent up to now is 61257.6 secs total energy = -2349.93293005 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #401 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.8 negative rho (up, down): 7.107E-07 7.080E-03 total cpu time spent up to now is 61416.4 secs total energy = -2349.93293022 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #402 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.1 negative rho (up, down): 7.107E-07 7.080E-03 total cpu time spent up to now is 61584.7 secs total energy = -2349.93293025 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #403 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.4 negative rho (up, down): 7.107E-07 7.080E-03 total cpu time spent up to now is 61751.4 secs total energy = -2349.93292985 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #404 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 8.0 negative rho (up, down): 7.106E-07 7.080E-03 total cpu time spent up to now is 61926.6 secs total energy = -2349.93293018 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #405 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.6 negative rho (up, down): 7.106E-07 7.080E-03 total cpu time spent up to now is 62096.6 secs total energy = -2349.93292982 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #406 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 8.2 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 62274.4 secs total energy = -2349.93292981 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #407 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 8.5 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 62462.4 secs total energy = -2349.93293038 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #408 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.0 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 62619.9 secs total energy = -2349.93293046 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #409 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.6 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 62771.6 secs total energy = -2349.93293030 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #410 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.5 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 62926.1 secs total energy = -2349.93293057 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #411 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 5.6 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 63070.0 secs total energy = -2349.93293064 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #412 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 5.3 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 63208.4 secs total energy = -2349.93293057 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #413 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.2 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 63355.4 secs total energy = -2349.93292996 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #414 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.0 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 63531.5 secs total energy = -2349.93293026 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #415 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.4 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 63699.0 secs total energy = -2349.93292994 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #416 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.8 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 63872.7 secs total energy = -2349.93293034 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #417 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.0 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 64035.4 secs total energy = -2349.93293029 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #418 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.8 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 64189.8 secs total energy = -2349.93292989 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #419 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 7.1 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 64367.3 secs total energy = -2349.93293024 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #420 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 6.7 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 64526.2 secs total energy = -2349.93293044 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #421 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 6.0 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 64674.9 secs total energy = -2349.93293021 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #422 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 6.4 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 64827.3 secs total energy = -2349.93293034 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #423 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.1 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 64983.8 secs total energy = -2349.93292982 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #424 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 6.8 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 65150.5 secs total energy = -2349.93293010 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #425 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.0 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 65325.1 secs total energy = -2349.93293015 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #426 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.2 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 65489.4 secs total energy = -2349.93293054 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #427 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 5.9 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 65633.6 secs total energy = -2349.93293002 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #428 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.2 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 65799.9 secs total energy = -2349.93293005 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #429 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.1 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 65967.9 secs total energy = -2349.93293043 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #430 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 6.0 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 66116.8 secs total energy = -2349.93293078 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #431 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 4.4 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 66240.0 secs total energy = -2349.93293046 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #432 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 5.3 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 66381.7 secs total energy = -2349.93293016 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #433 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.0 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 66545.6 secs total energy = -2349.93293015 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #434 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.0 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 66709.5 secs total energy = -2349.93293013 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #435 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.3 negative rho (up, down): 7.106E-07 7.079E-03 total cpu time spent up to now is 66878.2 secs total energy = -2349.93293012 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #436 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.1 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 67042.8 secs total energy = -2349.93293007 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #437 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.0 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 67218.8 secs total energy = -2349.93293024 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #438 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 6.8 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 67377.0 secs total energy = -2349.93293008 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #439 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.1 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 67540.3 secs total energy = -2349.93292998 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #440 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 6.7 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 67704.2 secs total energy = -2349.93292989 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #441 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 6.8 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 67870.5 secs total energy = -2349.93293037 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #442 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 6.8 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 68024.5 secs total energy = -2349.93293038 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #443 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.0 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 68186.7 secs total energy = -2349.93293012 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #444 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.1 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 68353.2 secs total energy = -2349.93293002 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #445 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.8 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 68524.8 secs total energy = -2349.93293038 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #446 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.1 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 68682.7 secs total energy = -2349.93293049 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #447 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.0 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 68834.1 secs total energy = -2349.93292982 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #448 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.0 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 69002.4 secs total energy = -2349.93293032 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #449 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 6.8 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 69165.3 secs total energy = -2349.93292993 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #450 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 6.9 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 69333.1 secs total energy = -2349.93292994 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #451 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.5 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 69503.2 secs total energy = -2349.93293031 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #452 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.3 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 69666.7 secs total energy = -2349.93293034 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #453 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.4 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 69825.1 secs total energy = -2349.93293016 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #454 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.0 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 69990.5 secs total energy = -2349.93293008 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #455 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 7.0 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 70163.6 secs total energy = -2349.93293037 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #456 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.4 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 70322.5 secs total energy = -2349.93293029 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #457 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.1 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 70485.0 secs total energy = -2349.93293046 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #458 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.1 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 70639.9 secs total energy = -2349.93293004 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #459 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.2 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 70808.1 secs total energy = -2349.93292987 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #460 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 8.1 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 70993.4 secs total energy = -2349.93292988 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #461 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 8.2 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 71171.5 secs total energy = -2349.93293043 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #462 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.3 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 71333.0 secs total energy = -2349.93293011 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #463 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.6 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 71502.1 secs total energy = -2349.93293025 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #464 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 71666.8 secs total energy = -2349.93292997 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #465 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.7 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 71830.7 secs total energy = -2349.93293064 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #466 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 5.4 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 71979.0 secs total energy = -2349.93293080 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #467 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 4.4 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 72099.5 secs total energy = -2349.93293067 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #468 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.0 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 72242.7 secs total energy = -2349.93293002 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #469 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.2 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 72412.7 secs total energy = -2349.93293001 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #470 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.9 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 72587.3 secs total energy = -2349.93293014 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #471 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.8 negative rho (up, down): 7.105E-07 7.079E-03 total cpu time spent up to now is 72757.8 secs total energy = -2349.93293006 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #472 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.5 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 72936.4 secs total energy = -2349.93293036 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #473 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.7 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 73097.8 secs total energy = -2349.93293018 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #474 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.1 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 73264.7 secs total energy = -2349.93293008 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #475 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.8 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 73429.0 secs total energy = -2349.93293009 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #476 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.4 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 73598.3 secs total energy = -2349.93293055 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #477 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.9 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 73751.1 secs total energy = -2349.93293047 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #478 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.7 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 73918.2 secs total energy = -2349.93292991 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #479 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.6 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 74090.5 secs total energy = -2349.93292996 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #480 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 8.2 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 74268.0 secs total energy = -2349.93293011 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #481 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.7 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 74439.8 secs total energy = -2349.93293016 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #482 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.5 negative rho (up, down): 7.105E-07 7.078E-03 total cpu time spent up to now is 74607.3 secs total energy = -2349.93293014 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #483 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 74780.2 secs total energy = -2349.93292977 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #484 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.3 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 74954.8 secs total energy = -2349.93293003 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #485 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.9 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 75121.7 secs total energy = -2349.93293034 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #486 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 75284.7 secs total energy = -2349.93293024 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #487 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 75450.0 secs total energy = -2349.93293059 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #488 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.6 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 75600.0 secs total energy = -2349.93293010 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #489 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 75774.5 secs total energy = -2349.93292989 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #490 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.8 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 75949.2 secs total energy = -2349.93293036 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #491 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.4 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 76114.1 secs total energy = -2349.93293049 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #492 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 76269.3 secs total energy = -2349.93292998 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #493 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 76436.9 secs total energy = -2349.93293001 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #494 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.1 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 76605.2 secs total energy = -2349.93293002 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #495 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 76781.1 secs total energy = -2349.93293012 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #496 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.9 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 76953.5 secs total energy = -2349.93293007 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #497 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 77121.3 secs total energy = -2349.93293055 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #498 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.1 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 77272.4 secs total energy = -2349.93293028 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #499 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.2 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 77436.3 secs total energy = -2349.93293011 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #500 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 77609.9 secs total energy = -2349.93293024 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #501 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.1 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 77774.3 secs total energy = -2349.93292998 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #502 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.8 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 77940.5 secs total energy = -2349.93293025 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #503 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.9 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 78101.0 secs total energy = -2349.93292991 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #504 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.1 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 78269.9 secs total energy = -2349.93293024 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #505 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 78435.5 secs total energy = -2349.93292998 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #506 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 8.4 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 78622.1 secs total energy = -2349.93293025 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #507 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 78786.0 secs total energy = -2349.93293079 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #508 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 4.6 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 78910.1 secs total energy = -2349.93293075 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #509 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 5.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 79037.7 secs total energy = -2349.93293049 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #510 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.2 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 79185.5 secs total energy = -2349.93293004 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #511 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 79352.2 secs total energy = -2349.93293023 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #512 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.7 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 79521.5 secs total energy = -2349.93293026 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #513 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.3 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 79688.4 secs total energy = -2349.93293014 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #514 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.1 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 79855.2 secs total energy = -2349.93293016 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #515 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.0 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 80022.0 secs total energy = -2349.93293030 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #516 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.4 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 80184.2 secs total energy = -2349.93293019 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #517 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.9 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 80348.5 secs total energy = -2349.93293010 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #518 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.1 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 80522.8 secs total energy = -2349.93293001 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #519 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.8 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 80689.1 secs total energy = -2349.93293052 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #520 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.3 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 80845.9 secs total energy = -2349.93293000 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #521 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.9 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 81013.0 secs total energy = -2349.93292988 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #522 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.1 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 81182.3 secs total energy = -2349.93292979 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #523 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.9 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 81351.7 secs total energy = -2349.93293040 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #524 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.5 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 81519.1 secs total energy = -2349.93293026 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #525 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 8.2 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 81687.8 secs total energy = -2349.93293014 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #526 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 7.4 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 81857.9 secs total energy = -2349.93293059 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #527 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.3 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 82008.4 secs total energy = -2349.93293045 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #528 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.5 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 82160.7 secs total energy = -2349.93293078 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #529 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 5.2 negative rho (up, down): 7.104E-07 7.078E-03 total cpu time spent up to now is 82291.9 secs total energy = -2349.93293077 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #530 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 5.1 negative rho (up, down): 7.104E-07 7.077E-03 total cpu time spent up to now is 82429.7 secs total energy = -2349.93293010 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration #531 ecut= 160.00 Ry beta= 0.05 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 6.7 negative rho (up, down): 7.103E-07 7.076E-03 ============================================================================== atom number 1 relative position : 0.5000 0.2887 0.6052 charge : 12.200658 (integrated on a sphere of radius 0.206) magnetization : 0.000007 -0.000064 0.000006 magnetization/charge: 0.000001 -0.000005 0.000000 polar coord.: r, theta, phi [deg] : 0.000064 84.780732 -83.383588 ============================================================================== ============================================================================== atom number 2 relative position : -0.0000 0.5774 0.2017 charge : 12.200653 (integrated on a sphere of radius 0.206) magnetization : 0.000131 -0.000181 -0.000025 magnetization/charge: 0.000011 -0.000015 -0.000002 polar coord.: r, theta, phi [deg] : 0.000225 96.376457 -54.079668 ============================================================================== ============================================================================== atom number 3 relative position : 0.0000 0.2794 0.6052 charge : 13.305405 (integrated on a sphere of radius 0.200) magnetization : -0.001805 2.686700 0.000795 magnetization/charge: -0.000136 0.201925 0.000060 polar coord.: r, theta, phi [deg] : 2.686701 89.983052 90.038495 ============================================================================== ============================================================================== atom number 4 relative position : 0.2580 0.7263 0.6052 charge : 13.305326 (integrated on a sphere of radius 0.200) magnetization : 2.329640 -1.340503 -0.002740 magnetization/charge: 0.175091 -0.100749 -0.000206 polar coord.: r, theta, phi [deg] : 2.687783 90.058419 -29.916639 ============================================================================== ============================================================================== atom number 5 relative position : -0.2580 0.7263 0.6052 charge : 13.305360 (integrated on a sphere of radius 0.200) magnetization : -2.326094 -1.345658 0.001643 magnetization/charge: -0.174824 -0.101136 0.000123 polar coord.: r, theta, phi [deg] : 2.687287 89.964968 -149.950393 ============================================================================== ============================================================================== atom number 6 relative position : 0.5000 0.5866 0.2017 charge : 13.305418 (integrated on a sphere of radius 0.200) magnetization : 0.002484 2.686626 -0.007540 magnetization/charge: 0.000187 0.201920 -0.000567 polar coord.: r, theta, phi [deg] : 2.686637 90.160796 89.947024 ============================================================================== ============================================================================== atom number 7 relative position : 0.2420 0.1397 0.2017 charge : 13.305302 (integrated on a sphere of radius 0.200) magnetization : 2.325510 -1.347914 0.006315 magnetization/charge: 0.174781 -0.101307 0.000475 polar coord.: r, theta, phi [deg] : 2.687919 89.865392 -30.097484 ============================================================================== ============================================================================== atom number 8 relative position : 0.7580 0.1397 0.2017 charge : 13.305360 (integrated on a sphere of radius 0.200) magnetization : -2.335829 -1.328601 0.003036 magnetization/charge: -0.175556 -0.099855 0.000228 polar coord.: r, theta, phi [deg] : 2.687246 89.935259 -150.369123 ============================================================================== total cpu time spent up to now is 82592.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 2.2763 ev ! total energy = -2349.93292894 Ry total all-electron energy = -22299.389888 Ry estimated scf accuracy < 9.9E-09 Ry smearing contrib. (-TS) = -0.00019751 Ry internal energy E=F+TS = -2349.93273143 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -5736.80280113 Ry hartree contribution = 2897.28571229 Ry xc contribution = -281.35705031 Ry ewald contribution = 1434.95778748 Ry one-center paw contrib. = -664.01637976 Ry total magnetization = -0.01 0.01 0.00 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell convergence has been achieved in 531 iterations negative rho (up, down): 7.103E-07 7.076E-03 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 7 force = 0.00000123 0.00000516 0.04882522 atom 2 type 7 force = -0.00000544 -0.00001096 -0.04882168 atom 3 type 4 force = -0.00000043 0.01024624 -0.00158945 atom 4 type 5 force = -0.00884029 -0.00510277 -0.00159100 atom 5 type 6 force = 0.00885544 -0.00511714 -0.00158957 atom 6 type 1 force = 0.00000313 -0.01024373 0.00159393 atom 7 type 2 force = 0.00883921 0.00510698 0.00157891 atom 8 type 3 force = -0.00885285 0.00511622 0.00159365 Total force = 0.073553 Total SCF correction = 0.000031 Computing stress (Cartesian axis) and pressure negative rho (up, down): 7.103E-07 7.076E-03 total stress (Ry/bohr**3) (kbar) P= -5.48 -0.00009513 -0.00000009 0.00000003 -13.99 -0.01 0.00 -0.00000009 -0.00009480 0.00000006 -0.01 -13.95 0.01 0.00000003 0.00000006 0.00007816 0.00 0.01 11.50 Writing all to output data dir ./Mn3Ge_slab1uc.save/ : XML data file, charge density, pseudopotentials, collected wavefunctions init_run : 33.54s CPU 34.88s WALL ( 1 calls) electrons : 80532.04s CPU 82555.59s WALL ( 1 calls) forces : 7.02s CPU 7.22s WALL ( 1 calls) stress : 21.45s CPU 21.98s WALL ( 1 calls) Called by init_run: wfcinit : 29.46s CPU 30.29s WALL ( 1 calls) potinit : 1.18s CPU 1.27s WALL ( 1 calls) hinit0 : 0.90s CPU 1.19s WALL ( 1 calls) Called by electrons: c_bands : 70005.21s CPU 71668.00s WALL ( 531 calls) sum_band : 9975.53s CPU 10311.25s WALL ( 531 calls) v_of_rho : 98.56s CPU 105.06s WALL ( 532 calls) newd : 236.43s CPU 243.61s WALL ( 532 calls) PAW_pot : 154.26s CPU 157.85s WALL ( 532 calls) mix_rho : 26.05s CPU 28.15s WALL ( 531 calls) Called by c_bands: init_us_2 : 203.72s CPU 214.03s WALL ( 68160 calls) cegterg : 67549.56s CPU 69138.88s WALL ( 33984 calls) Called by *egterg: cdiaghg : 8188.33s CPU 8298.42s WALL ( 268022 calls) h_psi : 36934.29s CPU 37932.56s WALL ( 268086 calls) s_psi : 2171.90s CPU 2217.16s WALL ( 268086 calls) g_psi : 54.44s CPU 55.98s WALL ( 234038 calls) Called by h_psi: h_psi:calbec : 2908.49s CPU 2970.83s WALL ( 268086 calls) vloc_psi : 31646.03s CPU 32523.84s WALL ( 268086 calls) 0.00s GPU ( 268086 calls) add_vuspsi : 2023.17s CPU 2067.16s WALL ( 268086 calls) General routines calbec : 3628.44s CPU 3707.73s WALL ( 303158 calls) fft : 85.64s CPU 88.51s WALL ( 19724 calls) ffts : 5.68s CPU 5.86s WALL ( 4252 calls) fftw : 33174.89s CPU 34095.84s WALL (74913192 calls) interpolate : 12.96s CPU 13.31s WALL ( 2128 calls) Parallel routines PWSCF : 22h23m CPU 22h58m WALL This run was terminated on: 9:56:58 24Aug2025 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=