Program PWSCF v.5.0.2 (svn rev. 9656) starts on 9Dec2016 at 13:54:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1439 751 207 49840 18686 2698 Max 1440 752 208 49841 18698 2699 Sum 5759 3007 831 199361 74759 10793 bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 2272.4611 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 4 number of electrons = 167.00 number of Kohn-Sham states= 101 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 nstep = 99 celldm(1)= 1.889726 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) = ( 6.313300 0.000000 0.000000 ) a(2) = ( 0.000000 10.735400 0.000000 ) a(3) = ( 0.000000 0.000000 4.968500 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.158396 0.000000 0.000000 ) b(2) = ( 0.000000 0.093150 0.000000 ) b(3) = ( 0.000000 0.000000 0.201268 ) PseudoPot. # 1 for Mn read from file: ./Mn.pbe-sp-van.UPF MD5 check sum: 8e5c17c1bf3137d17d1edf840a0ad13e Pseudo is Ultrasoft, Zval = 15.0 Generated by new atomic code, or converted to UPF format Using radial grid of 879 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Si read from file: ./Si.pbe-n-van.UPF MD5 check sum: 8a97496598b7338af554a5de8957bfee Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for O read from file: ./O.pbe-van_ak.UPF MD5 check sum: 78c19812648e8988a0fe644b0f25305e Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 4 for Ca read from file: ./Ca.pbe-nsp-van.UPF MD5 check sum: 0c1c990b756df134246005b196012f4b Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Mn 15.00 54.93805 Mn( 1.00) Si 4.00 28.08550 Si( 1.00) O 6.00 15.99940 O ( 1.00) Ca 10.00 40.07800 Ca( 1.00) Starting magnetic structure atomic species magnetization Mn 1.000 Si 0.600 O 0.600 Ca 0.600 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Mn 2 6.0000 0.0000 1.0000 0.0000 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 3.1566500 1.7805734 4.9526008 ) 2 Mn tau( 2) = ( 0.0000000 3.5871266 2.4683508 ) 3 Si tau( 3) = ( 0.0000000 1.7224949 4.8944693 ) 4 Si tau( 4) = ( 3.1566500 3.6452051 2.4102193 ) 5 O tau( 5) = ( 3.1566500 3.6865364 0.7795576 ) 6 O tau( 6) = ( 0.0000000 1.6811636 3.2638076 ) 7 O tau( 7) = ( 3.1566500 2.0756896 2.8837174 ) 8 O tau( 8) = ( 0.0000000 3.2920104 0.3994674 ) 9 O tau( 9) = ( 4.9792997 0.9656492 0.4864161 ) 10 O tau( 10) = ( 4.4906503 4.4020508 2.9706661 ) 11 O tau( 11) = ( 1.8226497 4.4020508 2.9706661 ) 12 O tau( 12) = ( 1.3340003 0.9656492 0.4864161 ) 13 Mn tau( 13) = ( 3.1566500 7.1482734 4.9526008 ) 14 Mn tau( 14) = ( 0.0000000 8.9548266 2.4683508 ) 15 Si tau( 15) = ( 0.0000000 7.0901949 4.8944693 ) 16 Si tau( 16) = ( 3.1566500 9.0129051 2.4102193 ) 17 O tau( 17) = ( 3.1566500 9.0542364 0.7795576 ) 18 O tau( 18) = ( 0.0000000 7.0488636 3.2638076 ) 19 O tau( 19) = ( 3.1566500 7.4433896 2.8837174 ) 20 O tau( 20) = ( 0.0000000 8.6597104 0.3994674 ) 21 O tau( 21) = ( 4.9792997 6.3333492 0.4864161 ) 22 O tau( 22) = ( 4.4906503 9.7697508 2.9706661 ) 23 O tau( 23) = ( 1.8226497 9.7697508 2.9706661 ) 24 O tau( 24) = ( 1.3340003 6.3333492 0.4864161 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.0670893), wk = 0.0740741 k( 3) = ( 0.0000000 0.0310499 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.0310499 0.0670893), wk = 0.0740741 k( 5) = ( 0.0527986 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.0527986 0.0000000 0.0670893), wk = 0.1481481 k( 7) = ( 0.0527986 0.0310499 0.0000000), wk = 0.1481481 k( 8) = ( 0.0527986 0.0310499 0.0670893), wk = 0.1481481 k( 9) = ( 0.0000000 0.0310499 -0.0670893), wk = 0.0740741 k( 10) = ( -0.0527986 0.0310499 -0.0670893), wk = 0.1481481 k( 11) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 12) = ( 0.0000000 0.0000000 0.0670893), wk = 0.0740741 k( 13) = ( 0.0000000 0.0310499 0.0000000), wk = 0.0740741 k( 14) = ( 0.0000000 0.0310499 0.0670893), wk = 0.0740741 k( 15) = ( 0.0527986 0.0000000 0.0000000), wk = 0.0740741 k( 16) = ( 0.0527986 0.0000000 0.0670893), wk = 0.1481481 k( 17) = ( 0.0527986 0.0310499 0.0000000), wk = 0.1481481 k( 18) = ( 0.0527986 0.0310499 0.0670893), wk = 0.1481481 k( 19) = ( 0.0000000 0.0310499 -0.0670893), wk = 0.0740741 k( 20) = ( -0.0527986 0.0310499 -0.0670893), wk = 0.1481481 Dense grid: 199361 G-vectors FFT dimensions: ( 72, 120, 54) Smooth grid: 74759 G-vectors FFT dimensions: ( 48, 81, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.62 Mb ( 2352, 101) Atomic wavefunctions 4.63 Mb ( 2352, 129) NL pseudopotentials 9.76 Mb ( 2352, 272) Each V/rho on FFT grid 3.69 Mb ( 120960, 2) Each G-vector array 0.38 Mb ( 49841) G-vector shells 0.38 Mb ( 49841) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.50 Mb ( 2352, 404) Each subspace H/S matrix 2.49 Mb ( 404, 404) Each matrix 0.42 Mb ( 272, 101) Arrays for rho mixing 14.77 Mb ( 120960, 8) Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000191 starting charge 166.99034, renormalised to 167.00000 negative rho (up, down): 0.191E-03 0.477E-04 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 6.00000000 J0( 1) = 1.00000000 alpha( 1) = 0.00000000 beta( 1) = 0.00000000 atom 2 Tr[ns(na)] (up, down, total) = 5.00000 0.00000 5.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 5.000000 atom 13 Tr[ns(na)] (up, down, total) = 5.00000 0.00000 5.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 5.000000 atom 14 Tr[ns(na)] (up, down, total) = 5.00000 0.00000 5.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 5.000000 N of occupied +U levels = 15.0000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 129 randomized atomic wfcs total cpu time spent up to now is 26.8 secs per-process dynamical memory: 77.1 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 --- enter write_ns --- LDA+U parameters: U( 1) = 6.00000000 J0( 1) = 1.00000000 alpha( 1) = 0.00000000 beta( 1) = 0.00000000 atom 2 Tr[ns(na)] (up, down, total) = 5.08535 0.18231 5.26765 spin 1 eigenvalues: 1.016 1.016 1.017 1.018 1.018 eigenvectors: 0.557 0.000 0.438 0.006 0.000 0.000 0.173 0.000 0.000 0.827 0.154 0.000 0.278 0.568 0.000 0.289 0.000 0.284 0.426 0.000 0.000 0.827 0.000 0.000 0.173 occupations: 1.017 -0.000 0.000 -0.000 0.000 -0.000 1.018 -0.000 0.000 0.001 0.000 -0.000 1.017 0.001 0.000 -0.000 0.000 0.001 1.017 -0.000 0.000 0.001 0.000 -0.000 1.017 spin 2 eigenvalues: 0.021 0.022 0.041 0.044 0.055 eigenvectors: 0.042 0.000 0.000 0.612 0.347 0.000 0.716 0.284 0.000 0.000 0.709 0.000 0.000 0.200 0.091 0.249 0.000 0.000 0.189 0.562 0.000 0.284 0.716 0.000 0.000 occupations: 0.047 -0.000 -0.002 -0.007 0.000 -0.000 0.028 -0.000 0.000 -0.009 -0.002 -0.000 0.028 -0.012 0.000 -0.007 0.000 -0.012 0.044 -0.000 0.000 -0.009 0.000 -0.000 0.036 atomic mag. moment = 4.903040 atom 13 Tr[ns(na)] (up, down, total) = 5.08501 0.17667 5.26168 spin 1 eigenvalues: 1.016 1.016 1.017 1.018 1.018 eigenvectors: 0.561 0.000 0.437 0.000 0.002 0.000 0.187 0.000 0.813 0.000 0.158 0.000 0.249 0.000 0.592 0.280 0.000 0.314 0.000 0.406 0.000 0.813 0.000 0.187 0.000 occupations: 1.016 -0.000 -0.000 -0.000 0.000 -0.000 1.018 -0.000 0.000 -0.001 -0.000 -0.000 1.017 -0.001 0.000 -0.000 0.000 -0.001 1.017 -0.000 0.000 -0.001 0.000 -0.000 1.017 spin 2 eigenvalues: 0.020 0.020 0.041 0.041 0.055 eigenvectors: 0.000 0.038 0.000 0.515 0.447 0.719 0.000 0.281 0.000 0.000 0.000 0.708 0.000 0.224 0.068 0.000 0.253 0.000 0.261 0.485 0.281 0.000 0.719 0.000 0.000 occupations: 0.046 -0.000 0.001 -0.009 0.000 -0.000 0.026 -0.000 0.000 0.009 0.001 -0.000 0.027 0.011 0.000 -0.009 0.000 0.011 0.042 -0.000 0.000 0.009 0.000 -0.000 0.035 atomic mag. moment = 4.908344 atom 14 Tr[ns(na)] (up, down, total) = 5.08506 0.17683 5.26189 spin 1 eigenvalues: 1.016 1.016 1.017 1.018 1.018 eigenvectors: 0.552 0.000 0.446 0.000 0.001 0.000 0.189 0.000 0.811 0.000 0.160 0.000 0.239 0.000 0.600 0.287 0.000 0.314 0.000 0.398 0.000 0.811 0.000 0.189 0.000 occupations: 1.017 -0.000 0.000 -0.000 0.000 -0.000 1.018 -0.000 0.000 0.001 0.000 -0.000 1.017 0.001 0.000 -0.000 0.000 0.001 1.017 -0.000 0.000 0.001 0.000 -0.000 1.017 spin 2 eigenvalues: 0.020 0.021 0.040 0.041 0.055 eigenvectors: 0.000 0.038 0.507 0.000 0.455 0.712 0.000 0.000 0.288 0.000 0.000 0.719 0.219 0.000 0.062 0.000 0.243 0.274 0.000 0.483 0.288 0.000 0.000 0.712 0.000 occupations: 0.046 -0.000 -0.001 -0.009 0.000 -0.000 0.026 -0.000 0.000 -0.009 -0.001 -0.000 0.027 -0.011 0.000 -0.009 0.000 -0.011 0.043 -0.000 0.000 -0.009 0.000 -0.000 0.035 atomic mag. moment = 4.908224 N of occupied +U levels = 15.7912233 --- exit write_ns --- negative rho (up, down): 0.170E-03 0.585E-04 total cpu time spent up to now is 89.7 secs total energy = -1246.55843939 Ry Harris-Foulkes estimate = -1231.16139421 Ry estimated scf accuracy < 13.41678526 Ry total magnetization = 23.00 Bohr mag/cell absolute magnetization = 27.43 Bohr mag/cell iteration # 2 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.03E-03, avg # of iterations = 1.6 negative rho (up, down): 0.162E-03 0.637E-04 total cpu time spent up to now is 135.4 secs total energy = -1248.32749952 Ry Harris-Foulkes estimate = -1248.55812192 Ry estimated scf accuracy < 13.80705379 Ry total magnetization = 23.00 Bohr mag/cell absolute magnetization = 26.69 Bohr mag/cell iteration # 3 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.03E-03, avg # of iterations = 1.1 negative rho (up, down): 0.137E-03 0.766E-04 total cpu time spent up to now is 180.4 secs total energy = -1252.61866914 Ry Harris-Foulkes estimate = -1250.02569608 Ry estimated scf accuracy < 9.55128492 Ry total magnetization = 23.00 Bohr mag/cell absolute magnetization = 26.32 Bohr mag/cell iteration # 4 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-03, avg # of iterations = 1.0 negative rho (up, down): 0.131E-03 0.805E-04 total cpu time spent up to now is 224.4 secs total energy = -1252.88254686 Ry Harris-Foulkes estimate = -1253.75524323 Ry estimated scf accuracy < 11.57408464 Ry total magnetization = 20.19 Bohr mag/cell absolute magnetization = 22.85 Bohr mag/cell iteration # 5 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-03, avg # of iterations = 1.0 negative rho (up, down): 0.126E-03 0.839E-04 total cpu time spent up to now is 268.7 secs total energy = -1253.42501694 Ry Harris-Foulkes estimate = -1253.87193263 Ry estimated scf accuracy < 5.49632768 Ry total magnetization = 21.44 Bohr mag/cell absolute magnetization = 23.21 Bohr mag/cell iteration # 6 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 2.0 negative rho (up, down): 0.118E-03 0.916E-04 total cpu time spent up to now is 314.8 secs total energy = -1253.85795911 Ry Harris-Foulkes estimate = -1253.91914035 Ry estimated scf accuracy < 1.94988829 Ry total magnetization = 22.29 Bohr mag/cell absolute magnetization = 23.51 Bohr mag/cell iteration # 7 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 3.9 negative rho (up, down): 0.115E-03 0.956E-04 total cpu time spent up to now is 369.3 secs total energy = -1253.98371440 Ry Harris-Foulkes estimate = -1254.11592293 Ry estimated scf accuracy < 1.33622273 Ry total magnetization = 21.31 Bohr mag/cell absolute magnetization = 22.22 Bohr mag/cell iteration # 8 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.00E-04, avg # of iterations = 1.2 negative rho (up, down): 0.113E-03 0.982E-04 total cpu time spent up to now is 412.1 secs total energy = -1254.04322066 Ry Harris-Foulkes estimate = -1254.07376510 Ry estimated scf accuracy < 0.27144785 Ry total magnetization = 20.31 Bohr mag/cell absolute magnetization = 21.22 Bohr mag/cell iteration # 9 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 6.7 negative rho (up, down): 0.111E-03 0.102E-03 total cpu time spent up to now is 463.7 secs total energy = -1254.07492459 Ry Harris-Foulkes estimate = -1254.09045530 Ry estimated scf accuracy < 0.27289208 Ry total magnetization = 19.38 Bohr mag/cell absolute magnetization = 20.41 Bohr mag/cell iteration # 10 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.7 negative rho (up, down): 0.111E-03 0.103E-03 total cpu time spent up to now is 507.4 secs total energy = -1254.08986988 Ry Harris-Foulkes estimate = -1254.09788286 Ry estimated scf accuracy < 0.08640557 Ry total magnetization = 18.53 Bohr mag/cell absolute magnetization = 19.74 Bohr mag/cell iteration # 11 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.17E-05, avg # of iterations = 2.8 negative rho (up, down): 0.110E-03 0.104E-03 total cpu time spent up to now is 553.9 secs total energy = -1254.09940412 Ry Harris-Foulkes estimate = -1254.10025600 Ry estimated scf accuracy < 0.06146931 Ry total magnetization = 18.82 Bohr mag/cell absolute magnetization = 19.94 Bohr mag/cell iteration # 12 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-05, avg # of iterations = 1.4 negative rho (up, down): 0.109E-03 0.106E-03 total cpu time spent up to now is 598.9 secs total energy = -1254.10948240 Ry Harris-Foulkes estimate = -1254.10509801 Ry estimated scf accuracy < 0.02847958 Ry total magnetization = 18.24 Bohr mag/cell absolute magnetization = 19.59 Bohr mag/cell iteration # 13 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 2.9 negative rho (up, down): 0.109E-03 0.106E-03 total cpu time spent up to now is 643.7 secs total energy = -1254.11505752 Ry Harris-Foulkes estimate = -1254.11162556 Ry estimated scf accuracy < 0.01727762 Ry total magnetization = 17.75 Bohr mag/cell absolute magnetization = 19.34 Bohr mag/cell iteration # 14 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 1.9 negative rho (up, down): 0.109E-03 0.107E-03 total cpu time spent up to now is 688.7 secs total energy = -1254.11840645 Ry Harris-Foulkes estimate = -1254.11711286 Ry estimated scf accuracy < 0.02138096 Ry total magnetization = 17.72 Bohr mag/cell absolute magnetization = 19.37 Bohr mag/cell iteration # 15 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 1.1 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 732.3 secs total energy = -1254.12409568 Ry Harris-Foulkes estimate = -1254.12027596 Ry estimated scf accuracy < 0.01174591 Ry total magnetization = 17.11 Bohr mag/cell absolute magnetization = 19.05 Bohr mag/cell iteration # 16 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.03E-06, avg # of iterations = 2.4 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 766.9 secs total energy = -1254.12957181 Ry Harris-Foulkes estimate = -1254.12590099 Ry estimated scf accuracy < 0.02612564 Ry total magnetization = 16.85 Bohr mag/cell absolute magnetization = 19.00 Bohr mag/cell iteration # 17 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.03E-06, avg # of iterations = 2.2 negative rho (up, down): 0.108E-03 0.109E-03 total cpu time spent up to now is 810.0 secs total energy = -1254.13326894 Ry Harris-Foulkes estimate = -1254.13173922 Ry estimated scf accuracy < 0.01112382 Ry total magnetization = 16.25 Bohr mag/cell absolute magnetization = 18.80 Bohr mag/cell iteration # 18 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.66E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 852.8 secs total energy = -1254.13688508 Ry Harris-Foulkes estimate = -1254.13387134 Ry estimated scf accuracy < 0.00812970 Ry total magnetization = 16.06 Bohr mag/cell absolute magnetization = 18.77 Bohr mag/cell iteration # 19 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-06, avg # of iterations = 1.8 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 895.9 secs total energy = -1254.13983143 Ry Harris-Foulkes estimate = -1254.13775532 Ry estimated scf accuracy < 0.00821417 Ry total magnetization = 15.67 Bohr mag/cell absolute magnetization = 18.68 Bohr mag/cell iteration # 20 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 926.6 secs total energy = -1254.14224683 Ry Harris-Foulkes estimate = -1254.14027685 Ry estimated scf accuracy < 0.00658641 Ry total magnetization = 15.41 Bohr mag/cell absolute magnetization = 18.64 Bohr mag/cell iteration # 21 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 956.9 secs total energy = -1254.14286630 Ry Harris-Foulkes estimate = -1254.14250156 Ry estimated scf accuracy < 0.00648522 Ry total magnetization = 15.22 Bohr mag/cell absolute magnetization = 18.64 Bohr mag/cell iteration # 22 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 994.1 secs total energy = -1254.14246372 Ry Harris-Foulkes estimate = -1254.14289389 Ry estimated scf accuracy < 0.00651467 Ry total magnetization = 15.17 Bohr mag/cell absolute magnetization = 18.63 Bohr mag/cell iteration # 23 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1029.8 secs total energy = -1254.13768467 Ry Harris-Foulkes estimate = -1254.14251676 Ry estimated scf accuracy < 0.00707169 Ry total magnetization = 15.19 Bohr mag/cell absolute magnetization = 18.62 Bohr mag/cell iteration # 24 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1072.4 secs total energy = -1254.11212146 Ry Harris-Foulkes estimate = -1254.13856569 Ry estimated scf accuracy < 0.00687930 Ry total magnetization = 15.63 Bohr mag/cell absolute magnetization = 18.72 Bohr mag/cell iteration # 25 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 3.0 negative rho (up, down): 0.107E-03 0.110E-03 total cpu time spent up to now is 1128.4 secs total energy = -1254.12126939 Ry Harris-Foulkes estimate = -1254.12347763 Ry estimated scf accuracy < 0.00935291 Ry total magnetization = 17.05 Bohr mag/cell absolute magnetization = 19.21 Bohr mag/cell iteration # 26 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1171.5 secs total energy = -1254.10316970 Ry Harris-Foulkes estimate = -1254.12178506 Ry estimated scf accuracy < 0.00906271 Ry total magnetization = 17.17 Bohr mag/cell absolute magnetization = 19.30 Bohr mag/cell iteration # 27 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 3.5 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1226.0 secs total energy = -1254.11677377 Ry Harris-Foulkes estimate = -1254.10908865 Ry estimated scf accuracy < 0.02158324 Ry total magnetization = 18.17 Bohr mag/cell absolute magnetization = 19.75 Bohr mag/cell iteration # 28 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 3.0 negative rho (up, down): 0.107E-03 0.110E-03 total cpu time spent up to now is 1282.1 secs total energy = -1254.10952081 Ry Harris-Foulkes estimate = -1254.12348338 Ry estimated scf accuracy < 0.02668380 Ry total magnetization = 17.18 Bohr mag/cell absolute magnetization = 19.32 Bohr mag/cell iteration # 29 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 2.2 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1331.2 secs total energy = -1254.11583134 Ry Harris-Foulkes estimate = -1254.11356621 Ry estimated scf accuracy < 0.01578037 Ry total magnetization = 17.72 Bohr mag/cell absolute magnetization = 19.54 Bohr mag/cell iteration # 30 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1375.2 secs total energy = -1254.10965319 Ry Harris-Foulkes estimate = -1254.11647401 Ry estimated scf accuracy < 0.00832864 Ry total magnetization = 17.51 Bohr mag/cell absolute magnetization = 19.46 Bohr mag/cell iteration # 31 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 1.6 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1420.1 secs total energy = -1254.10955571 Ry Harris-Foulkes estimate = -1254.11073390 Ry estimated scf accuracy < 0.01280475 Ry total magnetization = 17.91 Bohr mag/cell absolute magnetization = 19.66 Bohr mag/cell iteration # 32 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1464.2 secs total energy = -1254.11751801 Ry Harris-Foulkes estimate = -1254.10971973 Ry estimated scf accuracy < 0.01137402 Ry total magnetization = 17.92 Bohr mag/cell absolute magnetization = 19.66 Bohr mag/cell iteration # 33 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 3.5 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1523.4 secs total energy = -1254.13282367 Ry Harris-Foulkes estimate = -1254.13115423 Ry estimated scf accuracy < 0.00589673 Ry total magnetization = 16.38 Bohr mag/cell absolute magnetization = 18.96 Bohr mag/cell iteration # 34 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1567.4 secs total energy = -1254.13483230 Ry Harris-Foulkes estimate = -1254.13306702 Ry estimated scf accuracy < 0.00524505 Ry total magnetization = 16.18 Bohr mag/cell absolute magnetization = 18.88 Bohr mag/cell iteration # 35 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1610.6 secs total energy = -1254.13970549 Ry Harris-Foulkes estimate = -1254.13510836 Ry estimated scf accuracy < 0.00637295 Ry total magnetization = 15.96 Bohr mag/cell absolute magnetization = 18.79 Bohr mag/cell iteration # 36 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 2.2 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1660.2 secs total energy = -1254.14216662 Ry Harris-Foulkes estimate = -1254.14171797 Ry estimated scf accuracy < 0.00813550 Ry total magnetization = 15.33 Bohr mag/cell absolute magnetization = 18.66 Bohr mag/cell iteration # 37 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1702.9 secs total energy = -1254.14040145 Ry Harris-Foulkes estimate = -1254.14228844 Ry estimated scf accuracy < 0.00881825 Ry total magnetization = 15.22 Bohr mag/cell absolute magnetization = 18.63 Bohr mag/cell iteration # 38 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1745.9 secs total energy = -1254.13332398 Ry Harris-Foulkes estimate = -1254.14053709 Ry estimated scf accuracy < 0.00812668 Ry total magnetization = 15.40 Bohr mag/cell absolute magnetization = 18.66 Bohr mag/cell iteration # 39 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 2.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1791.5 secs total energy = -1254.11303253 Ry Harris-Foulkes estimate = -1254.13495794 Ry estimated scf accuracy < 0.00828693 Ry total magnetization = 15.94 Bohr mag/cell absolute magnetization = 18.79 Bohr mag/cell iteration # 40 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 3.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1842.7 secs total energy = -1253.95394130 Ry Harris-Foulkes estimate = -1254.12163053 Ry estimated scf accuracy < 0.00997195 Ry total magnetization = 17.23 Bohr mag/cell absolute magnetization = 19.30 Bohr mag/cell iteration # 41 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 5.7 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1928.7 secs total energy = -1254.05918312 Ry Harris-Foulkes estimate = -1254.04417076 Ry estimated scf accuracy < 0.34590698 Ry total magnetization = 20.74 Bohr mag/cell absolute magnetization = 21.65 Bohr mag/cell iteration # 42 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 2.5 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 1977.7 secs total energy = -1254.04771206 Ry Harris-Foulkes estimate = -1254.06088463 Ry estimated scf accuracy < 0.23556611 Ry total magnetization = 20.34 Bohr mag/cell absolute magnetization = 21.29 Bohr mag/cell iteration # 43 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 2.4 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 2025.3 secs total energy = -1254.06240728 Ry Harris-Foulkes estimate = -1254.04935662 Ry estimated scf accuracy < 0.36505566 Ry total magnetization = 20.65 Bohr mag/cell absolute magnetization = 21.55 Bohr mag/cell iteration # 44 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 2.2 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 2072.2 secs total energy = -1254.07727836 Ry Harris-Foulkes estimate = -1254.06352282 Ry estimated scf accuracy < 0.29476705 Ry total magnetization = 20.41 Bohr mag/cell absolute magnetization = 21.31 Bohr mag/cell iteration # 45 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 3.4 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 2127.3 secs total energy = -1254.09073983 Ry Harris-Foulkes estimate = -1254.07988358 Ry estimated scf accuracy < 0.20260214 Ry total magnetization = 19.82 Bohr mag/cell absolute magnetization = 20.82 Bohr mag/cell iteration # 46 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 2.9 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 2178.1 secs total energy = -1254.09760872 Ry Harris-Foulkes estimate = -1254.09296057 Ry estimated scf accuracy < 0.13260249 Ry total magnetization = 19.27 Bohr mag/cell absolute magnetization = 20.39 Bohr mag/cell iteration # 47 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 5.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 2256.6 secs total energy = -1254.12812561 Ry Harris-Foulkes estimate = -1254.12550109 Ry estimated scf accuracy < 0.03489264 Ry total magnetization = 16.95 Bohr mag/cell absolute magnetization = 19.10 Bohr mag/cell iteration # 48 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 2298.2 secs total energy = -1254.13007056 Ry Harris-Foulkes estimate = -1254.12876604 Ry estimated scf accuracy < 0.03202174 Ry total magnetization = 16.64 Bohr mag/cell absolute magnetization = 18.96 Bohr mag/cell iteration # 49 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 2334.3 secs total energy = -1254.13438818 Ry Harris-Foulkes estimate = -1254.13024066 Ry estimated scf accuracy < 0.03088572 Ry total magnetization = 16.50 Bohr mag/cell absolute magnetization = 18.91 Bohr mag/cell iteration # 50 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 2.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 2378.3 secs total energy = -1254.09878330 Ry Harris-Foulkes estimate = -1254.13644774 Ry estimated scf accuracy < 0.04254227 Ry total magnetization = 15.84 Bohr mag/cell absolute magnetization = 18.64 Bohr mag/cell iteration # 51 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 4.0 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 2444.9 secs total energy = -1254.08771739 Ry Harris-Foulkes estimate = -1254.11837079 Ry estimated scf accuracy < 0.02540150 Ry total magnetization = 17.72 Bohr mag/cell absolute magnetization = 19.49 Bohr mag/cell iteration # 52 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 3.5 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 2511.7 secs total energy = -1254.10096549 Ry Harris-Foulkes estimate = -1254.09872550 Ry estimated scf accuracy < 0.09883936 Ry total magnetization = 18.88 Bohr mag/cell absolute magnetization = 20.13 Bohr mag/cell iteration # 53 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 2554.5 secs total energy = -1254.09999099 Ry Harris-Foulkes estimate = -1254.10175691 Ry estimated scf accuracy < 0.05399973 Ry total magnetization = 18.63 Bohr mag/cell absolute magnetization = 20.01 Bohr mag/cell iteration # 54 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 2597.7 secs total energy = -1254.10736479 Ry Harris-Foulkes estimate = -1254.10028095 Ry estimated scf accuracy < 0.05458857 Ry total magnetization = 18.63 Bohr mag/cell absolute magnetization = 20.01 Bohr mag/cell iteration # 55 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 2.6 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 2648.8 secs total energy = -1254.11264279 Ry Harris-Foulkes estimate = -1254.11015824 Ry estimated scf accuracy < 0.02072696 Ry total magnetization = 18.09 Bohr mag/cell absolute magnetization = 19.71 Bohr mag/cell iteration # 56 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 1.1 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 2692.1 secs total energy = -1254.11280716 Ry Harris-Foulkes estimate = -1254.11311802 Ry estimated scf accuracy < 0.01949534 Ry total magnetization = 17.81 Bohr mag/cell absolute magnetization = 19.57 Bohr mag/cell iteration # 57 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 2735.1 secs total energy = -1254.11555337 Ry Harris-Foulkes estimate = -1254.11286315 Ry estimated scf accuracy < 0.01764415 Ry total magnetization = 17.82 Bohr mag/cell absolute magnetization = 19.57 Bohr mag/cell iteration # 58 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 2778.4 secs total energy = -1254.11928523 Ry Harris-Foulkes estimate = -1254.11592892 Ry estimated scf accuracy < 0.01681726 Ry total magnetization = 17.59 Bohr mag/cell absolute magnetization = 19.46 Bohr mag/cell iteration # 59 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 3.9 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 2830.0 secs total energy = -1254.12564309 Ry Harris-Foulkes estimate = -1254.12189430 Ry estimated scf accuracy < 0.01421359 Ry total magnetization = 17.29 Bohr mag/cell absolute magnetization = 19.37 Bohr mag/cell iteration # 60 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 2.0 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 2863.6 secs total energy = -1254.12828463 Ry Harris-Foulkes estimate = -1254.12748395 Ry estimated scf accuracy < 0.00473088 Ry total magnetization = 16.66 Bohr mag/cell absolute magnetization = 19.08 Bohr mag/cell iteration # 61 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 2905.4 secs total energy = -1254.12960316 Ry Harris-Foulkes estimate = -1254.12836618 Ry estimated scf accuracy < 0.00443114 Ry total magnetization = 16.59 Bohr mag/cell absolute magnetization = 19.06 Bohr mag/cell iteration # 62 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 2949.5 secs total energy = -1254.12838061 Ry Harris-Foulkes estimate = -1254.12969827 Ry estimated scf accuracy < 0.00434750 Ry total magnetization = 16.46 Bohr mag/cell absolute magnetization = 19.01 Bohr mag/cell iteration # 63 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 2994.2 secs total energy = -1254.13301492 Ry Harris-Foulkes estimate = -1254.12845113 Ry estimated scf accuracy < 0.00442506 Ry total magnetization = 16.58 Bohr mag/cell absolute magnetization = 19.05 Bohr mag/cell iteration # 64 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.1 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 3042.8 secs total energy = -1254.13523747 Ry Harris-Foulkes estimate = -1254.13495113 Ry estimated scf accuracy < 0.00548928 Ry total magnetization = 15.97 Bohr mag/cell absolute magnetization = 18.84 Bohr mag/cell iteration # 65 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 3086.6 secs total energy = -1254.13674086 Ry Harris-Foulkes estimate = -1254.13528187 Ry estimated scf accuracy < 0.00502793 Ry total magnetization = 15.93 Bohr mag/cell absolute magnetization = 18.83 Bohr mag/cell iteration # 66 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 3130.0 secs total energy = -1254.13794801 Ry Harris-Foulkes estimate = -1254.13694387 Ry estimated scf accuracy < 0.00595087 Ry total magnetization = 15.78 Bohr mag/cell absolute magnetization = 18.78 Bohr mag/cell iteration # 67 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 3174.2 secs total energy = -1254.13923878 Ry Harris-Foulkes estimate = -1254.13807765 Ry estimated scf accuracy < 0.00529212 Ry total magnetization = 15.67 Bohr mag/cell absolute magnetization = 18.76 Bohr mag/cell iteration # 68 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 3218.3 secs total energy = -1254.12909881 Ry Harris-Foulkes estimate = -1254.13932813 Ry estimated scf accuracy < 0.00531133 Ry total magnetization = 15.54 Bohr mag/cell absolute magnetization = 18.73 Bohr mag/cell iteration # 69 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.2 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 3268.4 secs total energy = -1254.06937217 Ry Harris-Foulkes estimate = -1254.13187884 Ry estimated scf accuracy < 0.00603223 Ry total magnetization = 16.27 Bohr mag/cell absolute magnetization = 18.94 Bohr mag/cell iteration # 70 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.0 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 3349.2 secs total energy = -1254.10800142 Ry Harris-Foulkes estimate = -1254.10031162 Ry estimated scf accuracy < 0.02374503 Ry total magnetization = 18.60 Bohr mag/cell absolute magnetization = 20.02 Bohr mag/cell iteration # 71 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.4 negative rho (up, down): 0.107E-03 0.109E-03 total cpu time spent up to now is 3398.8 secs total energy = -1254.10128957 Ry Harris-Foulkes estimate = -1254.10967351 Ry estimated scf accuracy < 0.01488520 Ry total magnetization = 18.09 Bohr mag/cell absolute magnetization = 19.73 Bohr mag/cell iteration # 72 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.0 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 3437.7 secs total energy = -1254.11094334 Ry Harris-Foulkes estimate = -1254.10287437 Ry estimated scf accuracy < 0.05008541 Ry total magnetization = 18.41 Bohr mag/cell absolute magnetization = 19.89 Bohr mag/cell iteration # 73 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.8 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 3486.3 secs total energy = -1254.11861343 Ry Harris-Foulkes estimate = -1254.11493693 Ry estimated scf accuracy < 0.01290674 Ry total magnetization = 17.68 Bohr mag/cell absolute magnetization = 19.51 Bohr mag/cell iteration # 74 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.0 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 3537.4 secs total energy = -1254.12600931 Ry Harris-Foulkes estimate = -1254.12029238 Ry estimated scf accuracy < 0.03400565 Ry total magnetization = 17.30 Bohr mag/cell absolute magnetization = 19.35 Bohr mag/cell iteration # 75 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 3595.6 secs total energy = -1254.08626376 Ry Harris-Foulkes estimate = -1254.12982496 Ry estimated scf accuracy < 0.02922745 Ry total magnetization = 16.54 Bohr mag/cell absolute magnetization = 19.07 Bohr mag/cell iteration # 76 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.7 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 3681.8 secs total energy = -1254.19037654 Ry Harris-Foulkes estimate = -1254.19828621 Ry estimated scf accuracy < 0.57127567 Ry total magnetization = 11.47 Bohr mag/cell absolute magnetization = 20.56 Bohr mag/cell iteration # 77 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 3724.6 secs total energy = -1254.13140791 Ry Harris-Foulkes estimate = -1254.19097030 Ry estimated scf accuracy < 0.47814586 Ry total magnetization = 11.80 Bohr mag/cell absolute magnetization = 20.34 Bohr mag/cell iteration # 78 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.5 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 3796.4 secs total energy = -1254.15211015 Ry Harris-Foulkes estimate = -1254.15482026 Ry estimated scf accuracy < 0.08626917 Ry total magnetization = 14.05 Bohr mag/cell absolute magnetization = 18.80 Bohr mag/cell iteration # 79 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 3840.3 secs total energy = -1254.07075759 Ry Harris-Foulkes estimate = -1254.15275492 Ry estimated scf accuracy < 0.06888713 Ry total magnetization = 14.22 Bohr mag/cell absolute magnetization = 18.72 Bohr mag/cell iteration # 80 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 3921.3 secs total energy = -1254.12800654 Ry Harris-Foulkes estimate = -1254.12229681 Ry estimated scf accuracy < 0.03502738 Ry total magnetization = 17.15 Bohr mag/cell absolute magnetization = 19.26 Bohr mag/cell iteration # 81 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.9 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 3985.9 secs total energy = -1254.13762043 Ry Harris-Foulkes estimate = -1254.13905321 Ry estimated scf accuracy < 0.03839232 Ry total magnetization = 15.69 Bohr mag/cell absolute magnetization = 18.77 Bohr mag/cell iteration # 82 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 4029.6 secs total energy = -1254.14064571 Ry Harris-Foulkes estimate = -1254.13814842 Ry estimated scf accuracy < 0.07604318 Ry total magnetization = 15.87 Bohr mag/cell absolute magnetization = 18.79 Bohr mag/cell iteration # 83 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 4072.0 secs total energy = -1254.14159833 Ry Harris-Foulkes estimate = -1254.14098677 Ry estimated scf accuracy < 0.07947855 Ry total magnetization = 15.60 Bohr mag/cell absolute magnetization = 18.73 Bohr mag/cell iteration # 84 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 4115.3 secs total energy = -1254.14599254 Ry Harris-Foulkes estimate = -1254.14165382 Ry estimated scf accuracy < 0.07562147 Ry total magnetization = 15.54 Bohr mag/cell absolute magnetization = 18.72 Bohr mag/cell iteration # 85 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.7 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 4157.1 secs total energy = -1254.05887646 Ry Harris-Foulkes estimate = -1254.14718434 Ry estimated scf accuracy < 0.13057524 Ry total magnetization = 15.23 Bohr mag/cell absolute magnetization = 18.71 Bohr mag/cell iteration # 86 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.0 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 4211.6 secs total energy = -1254.09417882 Ry Harris-Foulkes estimate = -1254.10995984 Ry estimated scf accuracy < 0.01654149 Ry total magnetization = 18.09 Bohr mag/cell absolute magnetization = 19.72 Bohr mag/cell iteration # 87 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.1 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 4265.5 secs total energy = -1254.06012112 Ry Harris-Foulkes estimate = -1254.09769803 Ry estimated scf accuracy < 0.01744607 Ry total magnetization = 18.58 Bohr mag/cell absolute magnetization = 20.01 Bohr mag/cell iteration # 88 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.0 negative rho (up, down): 0.107E-03 0.108E-03 total cpu time spent up to now is 4338.6 secs total energy = -1254.08953099 Ry Harris-Foulkes estimate = -1254.07002919 Ry estimated scf accuracy < 0.08732706 Ry total magnetization = 19.81 Bohr mag/cell absolute magnetization = 20.91 Bohr mag/cell iteration # 89 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.7 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 4418.6 secs total energy = -1254.11461072 Ry Harris-Foulkes estimate = -1254.10766498 Ry estimated scf accuracy < 0.03066074 Ry total magnetization = 18.11 Bohr mag/cell absolute magnetization = 19.72 Bohr mag/cell iteration # 90 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 4481.7 secs total energy = -1254.11689540 Ry Harris-Foulkes estimate = -1254.11960285 Ry estimated scf accuracy < 0.02181549 Ry total magnetization = 17.24 Bohr mag/cell absolute magnetization = 19.31 Bohr mag/cell iteration # 91 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.3 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 4527.4 secs total energy = -1254.11864793 Ry Harris-Foulkes estimate = -1254.11876032 Ry estimated scf accuracy < 0.06450231 Ry total magnetization = 17.49 Bohr mag/cell absolute magnetization = 19.45 Bohr mag/cell iteration # 92 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.7 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 4603.8 secs total energy = -1254.15209853 Ry Harris-Foulkes estimate = -1254.14513330 Ry estimated scf accuracy < 0.13263899 Ry total magnetization = 15.11 Bohr mag/cell absolute magnetization = 18.69 Bohr mag/cell iteration # 93 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 4670.9 secs total energy = -1254.18070887 Ry Harris-Foulkes estimate = -1254.16930366 Ry estimated scf accuracy < 0.35825214 Ry total magnetization = 13.07 Bohr mag/cell absolute magnetization = 19.20 Bohr mag/cell iteration # 94 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.4 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 4721.2 secs total energy = -1254.20399892 Ry Harris-Foulkes estimate = -1254.18491901 Ry estimated scf accuracy < 0.52749926 Ry total magnetization = 12.09 Bohr mag/cell absolute magnetization = 19.94 Bohr mag/cell iteration # 95 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 4782.0 secs total energy = -1254.18320362 Ry Harris-Foulkes estimate = -1254.21314327 Ry estimated scf accuracy < 0.90454858 Ry total magnetization = 10.78 Bohr mag/cell absolute magnetization = 20.84 Bohr mag/cell iteration # 96 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.4 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 4839.2 secs total energy = -1254.07695427 Ry Harris-Foulkes estimate = -1254.18886203 Ry estimated scf accuracy < 0.48106877 Ry total magnetization = 11.87 Bohr mag/cell absolute magnetization = 20.25 Bohr mag/cell iteration # 97 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.8 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 4917.3 secs total energy = -1254.09856742 Ry Harris-Foulkes estimate = -1254.13906502 Ry estimated scf accuracy < 0.02689106 Ry total magnetization = 15.49 Bohr mag/cell absolute magnetization = 18.74 Bohr mag/cell iteration # 98 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.5 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 4993.7 secs total energy = -1254.12012719 Ry Harris-Foulkes estimate = -1254.11843451 Ry estimated scf accuracy < 0.00788714 Ry total magnetization = 17.41 Bohr mag/cell absolute magnetization = 19.40 Bohr mag/cell iteration # 99 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5037.4 secs total energy = -1254.12043388 Ry Harris-Foulkes estimate = -1254.12041623 Ry estimated scf accuracy < 0.00742447 Ry total magnetization = 17.19 Bohr mag/cell absolute magnetization = 19.29 Bohr mag/cell iteration #100 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5080.9 secs total energy = -1254.12242240 Ry Harris-Foulkes estimate = -1254.12049190 Ry estimated scf accuracy < 0.00789616 Ry total magnetization = 17.21 Bohr mag/cell absolute magnetization = 19.30 Bohr mag/cell iteration #101 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5125.1 secs total energy = -1254.12492301 Ry Harris-Foulkes estimate = -1254.12261267 Ry estimated scf accuracy < 0.00908259 Ry total magnetization = 17.08 Bohr mag/cell absolute magnetization = 19.25 Bohr mag/cell iteration #102 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.4 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5170.4 secs total energy = -1254.12291617 Ry Harris-Foulkes estimate = -1254.12552733 Ry estimated scf accuracy < 0.01723082 Ry total magnetization = 16.84 Bohr mag/cell absolute magnetization = 19.14 Bohr mag/cell iteration #103 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.9 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5215.3 secs total energy = -1254.12225467 Ry Harris-Foulkes estimate = -1254.12412851 Ry estimated scf accuracy < 0.02477608 Ry total magnetization = 16.93 Bohr mag/cell absolute magnetization = 19.16 Bohr mag/cell iteration #104 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.9 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5261.0 secs total energy = -1254.12675862 Ry Harris-Foulkes estimate = -1254.12371627 Ry estimated scf accuracy < 0.01147333 Ry total magnetization = 17.00 Bohr mag/cell absolute magnetization = 19.22 Bohr mag/cell iteration #105 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.4 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5310.7 secs total energy = -1254.13032294 Ry Harris-Foulkes estimate = -1254.12864802 Ry estimated scf accuracy < 0.01335517 Ry total magnetization = 16.42 Bohr mag/cell absolute magnetization = 19.00 Bohr mag/cell iteration #106 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.8 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5351.3 secs total energy = -1254.12894322 Ry Harris-Foulkes estimate = -1254.13281319 Ry estimated scf accuracy < 0.03454664 Ry total magnetization = 16.17 Bohr mag/cell absolute magnetization = 18.91 Bohr mag/cell iteration #107 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5383.9 secs total energy = -1254.13123545 Ry Harris-Foulkes estimate = -1254.12995285 Ry estimated scf accuracy < 0.00859989 Ry total magnetization = 16.40 Bohr mag/cell absolute magnetization = 18.99 Bohr mag/cell iteration #108 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5417.0 secs total energy = -1254.13431046 Ry Harris-Foulkes estimate = -1254.13158254 Ry estimated scf accuracy < 0.00793846 Ry total magnetization = 16.29 Bohr mag/cell absolute magnetization = 18.96 Bohr mag/cell iteration #109 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.5 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5448.0 secs total energy = -1254.13918562 Ry Harris-Foulkes estimate = -1254.13510123 Ry estimated scf accuracy < 0.00578195 Ry total magnetization = 15.89 Bohr mag/cell absolute magnetization = 18.84 Bohr mag/cell iteration #110 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.4 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5483.2 secs total energy = -1254.13413775 Ry Harris-Foulkes estimate = -1254.14107466 Ry estimated scf accuracy < 0.00628166 Ry total magnetization = 15.31 Bohr mag/cell absolute magnetization = 18.72 Bohr mag/cell iteration #111 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5525.9 secs total energy = -1254.12808182 Ry Harris-Foulkes estimate = -1254.13565893 Ry estimated scf accuracy < 0.00744788 Ry total magnetization = 15.84 Bohr mag/cell absolute magnetization = 18.82 Bohr mag/cell iteration #112 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.1 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5577.0 secs total energy = -1254.12828997 Ry Harris-Foulkes estimate = -1254.13001871 Ry estimated scf accuracy < 0.00678018 Ry total magnetization = 16.36 Bohr mag/cell absolute magnetization = 18.96 Bohr mag/cell iteration #113 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5620.6 secs total energy = -1254.11185575 Ry Harris-Foulkes estimate = -1254.12874856 Ry estimated scf accuracy < 0.00618839 Ry total magnetization = 16.52 Bohr mag/cell absolute magnetization = 19.03 Bohr mag/cell iteration #114 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5676.9 secs total energy = -1254.09408302 Ry Harris-Foulkes estimate = -1254.11721774 Ry estimated scf accuracy < 0.00768056 Ry total magnetization = 17.43 Bohr mag/cell absolute magnetization = 19.40 Bohr mag/cell iteration #115 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.5 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5724.8 secs total energy = -1254.10784635 Ry Harris-Foulkes estimate = -1254.10114171 Ry estimated scf accuracy < 0.04284184 Ry total magnetization = 18.42 Bohr mag/cell absolute magnetization = 19.90 Bohr mag/cell iteration #116 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.3 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5759.0 secs total energy = -1254.09863822 Ry Harris-Foulkes estimate = -1254.10955318 Ry estimated scf accuracy < 0.01960899 Ry total magnetization = 17.94 Bohr mag/cell absolute magnetization = 19.64 Bohr mag/cell iteration #117 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.3 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5793.2 secs total energy = -1254.10425474 Ry Harris-Foulkes estimate = -1254.10065599 Ry estimated scf accuracy < 0.04243034 Ry total magnetization = 18.46 Bohr mag/cell absolute magnetization = 19.92 Bohr mag/cell iteration #118 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5824.3 secs total energy = -1254.11242034 Ry Harris-Foulkes estimate = -1254.10456099 Ry estimated scf accuracy < 0.03229765 Ry total magnetization = 18.25 Bohr mag/cell absolute magnetization = 19.80 Bohr mag/cell iteration #119 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.4 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5880.8 secs total energy = -1254.11478806 Ry Harris-Foulkes estimate = -1254.11526197 Ry estimated scf accuracy < 0.02950252 Ry total magnetization = 17.65 Bohr mag/cell absolute magnetization = 19.49 Bohr mag/cell iteration #120 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 5958.6 secs total energy = -1254.14617788 Ry Harris-Foulkes estimate = -1254.14189902 Ry estimated scf accuracy < 0.08567063 Ry total magnetization = 15.46 Bohr mag/cell absolute magnetization = 18.74 Bohr mag/cell iteration #121 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.6 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6031.7 secs total energy = -1254.14300759 Ry Harris-Foulkes estimate = -1254.17287718 Ry estimated scf accuracy < 0.34981913 Ry total magnetization = 12.99 Bohr mag/cell absolute magnetization = 19.40 Bohr mag/cell iteration #122 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6090.8 secs total energy = -1254.14826009 Ry Harris-Foulkes estimate = -1254.15310838 Ry estimated scf accuracy < 0.19167168 Ry total magnetization = 14.47 Bohr mag/cell absolute magnetization = 18.68 Bohr mag/cell iteration #123 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.1 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6134.4 secs total energy = -1254.14648512 Ry Harris-Foulkes estimate = -1254.14914100 Ry estimated scf accuracy < 0.18791859 Ry total magnetization = 14.90 Bohr mag/cell absolute magnetization = 18.66 Bohr mag/cell iteration #124 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6177.7 secs total energy = -1254.07230954 Ry Harris-Foulkes estimate = -1254.14683432 Ry estimated scf accuracy < 0.18618525 Ry total magnetization = 15.06 Bohr mag/cell absolute magnetization = 18.66 Bohr mag/cell iteration #125 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6257.6 secs total energy = -1254.09838583 Ry Harris-Foulkes estimate = -1254.11558052 Ry estimated scf accuracy < 0.09385625 Ry total magnetization = 17.68 Bohr mag/cell absolute magnetization = 19.54 Bohr mag/cell iteration #126 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.8 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6321.9 secs total energy = -1254.08419429 Ry Harris-Foulkes estimate = -1254.10367670 Ry estimated scf accuracy < 0.15254194 Ry total magnetization = 18.57 Bohr mag/cell absolute magnetization = 20.01 Bohr mag/cell iteration #127 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.5 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6379.8 secs total energy = -1254.05622349 Ry Harris-Foulkes estimate = -1254.08965589 Ry estimated scf accuracy < 0.24423077 Ry total magnetization = 19.43 Bohr mag/cell absolute magnetization = 20.60 Bohr mag/cell iteration #128 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6448.1 secs total energy = -1254.07613251 Ry Harris-Foulkes estimate = -1254.06405670 Ry estimated scf accuracy < 0.40217775 Ry total magnetization = 20.38 Bohr mag/cell absolute magnetization = 21.40 Bohr mag/cell iteration #129 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.3 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6529.6 secs total energy = -1254.11258090 Ry Harris-Foulkes estimate = -1254.11406234 Ry estimated scf accuracy < 0.14008092 Ry total magnetization = 17.89 Bohr mag/cell absolute magnetization = 19.63 Bohr mag/cell iteration #130 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6573.3 secs total energy = -1253.96135544 Ry Harris-Foulkes estimate = -1254.11285209 Ry estimated scf accuracy < 0.16702511 Ry total magnetization = 18.07 Bohr mag/cell absolute magnetization = 19.73 Bohr mag/cell iteration #131 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.60E-06, avg # of iterations = 8.5 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6650.8 secs total energy = -1254.07413030 Ry Harris-Foulkes estimate = -1254.21837894 Ry estimated scf accuracy < 1.06202797 Ry total magnetization = 10.80 Bohr mag/cell absolute magnetization = 20.94 Bohr mag/cell iteration #132 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.8 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6733.5 secs total energy = -1254.15650591 Ry Harris-Foulkes estimate = -1254.14944571 Ry estimated scf accuracy < 0.19069457 Ry total magnetization = 14.83 Bohr mag/cell absolute magnetization = 18.68 Bohr mag/cell iteration #133 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.5 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6783.1 secs total energy = -1254.14908256 Ry Harris-Foulkes estimate = -1254.16017766 Ry estimated scf accuracy < 0.33545065 Ry total magnetization = 13.89 Bohr mag/cell absolute magnetization = 18.74 Bohr mag/cell iteration #134 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6830.4 secs total energy = -1254.15935512 Ry Harris-Foulkes estimate = -1254.15170874 Ry estimated scf accuracy < 0.26057460 Ry total magnetization = 14.63 Bohr mag/cell absolute magnetization = 18.64 Bohr mag/cell iteration #135 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6880.1 secs total energy = -1254.16839531 Ry Harris-Foulkes estimate = -1254.16271761 Ry estimated scf accuracy < 0.38817807 Ry total magnetization = 13.79 Bohr mag/cell absolute magnetization = 18.78 Bohr mag/cell iteration #136 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6924.7 secs total energy = -1254.15404569 Ry Harris-Foulkes estimate = -1254.16936044 Ry estimated scf accuracy < 0.49388069 Ry total magnetization = 13.36 Bohr mag/cell absolute magnetization = 18.92 Bohr mag/cell iteration #137 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 6973.5 secs total energy = -1253.97528375 Ry Harris-Foulkes estimate = -1254.15733869 Ry estimated scf accuracy < 0.32623822 Ry total magnetization = 14.20 Bohr mag/cell absolute magnetization = 18.69 Bohr mag/cell iteration #138 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.8 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 7068.5 secs total energy = -1254.05656245 Ry Harris-Foulkes estimate = -1254.10168502 Ry estimated scf accuracy < 0.24458325 Ry total magnetization = 18.83 Bohr mag/cell absolute magnetization = 20.18 Bohr mag/cell iteration #139 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.6 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 7143.5 secs total energy = -1254.06968095 Ry Harris-Foulkes estimate = -1254.07224827 Ry estimated scf accuracy < 0.48189500 Ry total magnetization = 20.29 Bohr mag/cell absolute magnetization = 21.30 Bohr mag/cell iteration #140 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.3 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 7233.8 secs total energy = -1253.88122294 Ry Harris-Foulkes estimate = -1254.12463109 Ry estimated scf accuracy < 0.19743350 Ry total magnetization = 17.26 Bohr mag/cell absolute magnetization = 19.38 Bohr mag/cell iteration #141 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.60E-06, avg # of iterations = 8.6 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 7331.1 secs total energy = -1254.21677762 Ry Harris-Foulkes estimate = -1254.26551196 Ry estimated scf accuracy < 2.23708847 Ry total magnetization = 9.21 Bohr mag/cell absolute magnetization = 21.77 Bohr mag/cell iteration #142 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 7400.4 secs total energy = -1254.21361680 Ry Harris-Foulkes estimate = -1254.22842399 Ry estimated scf accuracy < 1.23030780 Ry total magnetization = 10.43 Bohr mag/cell absolute magnetization = 21.17 Bohr mag/cell iteration #143 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.4 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 7455.3 secs total energy = -1254.23966013 Ry Harris-Foulkes estimate = -1254.21627559 Ry estimated scf accuracy < 1.14576885 Ry total magnetization = 10.67 Bohr mag/cell absolute magnetization = 20.85 Bohr mag/cell iteration #144 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 7521.7 secs total energy = -1254.25259670 Ry Harris-Foulkes estimate = -1254.24877637 Ry estimated scf accuracy < 1.83277140 Ry total magnetization = 9.72 Bohr mag/cell absolute magnetization = 21.42 Bohr mag/cell iteration #145 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 7605.8 secs total energy = -1254.33508477 Ry Harris-Foulkes estimate = -1254.33630453 Ry estimated scf accuracy < 5.06395132 Ry total magnetization = 7.20 Bohr mag/cell absolute magnetization = 22.80 Bohr mag/cell iteration #146 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.6 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 7652.6 secs total energy = -1254.17675807 Ry Harris-Foulkes estimate = -1254.33553193 Ry estimated scf accuracy < 4.93493514 Ry total magnetization = 7.28 Bohr mag/cell absolute magnetization = 22.71 Bohr mag/cell iteration #147 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.5 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 7742.8 secs total energy = -1254.15180275 Ry Harris-Foulkes estimate = -1254.24228479 Ry estimated scf accuracy < 1.85749458 Ry total magnetization = 9.58 Bohr mag/cell absolute magnetization = 21.17 Bohr mag/cell iteration #148 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.7 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 7813.5 secs total energy = -1253.75115485 Ry Harris-Foulkes estimate = -1254.18509529 Ry estimated scf accuracy < 0.66476794 Ry total magnetization = 11.92 Bohr mag/cell absolute magnetization = 19.51 Bohr mag/cell iteration #149 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.60E-06, avg # of iterations = 6.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 7883.4 secs total energy = -1253.74369924 Ry Harris-Foulkes estimate = -1254.08630115 Ry estimated scf accuracy < 0.60090320 Ry total magnetization = 19.62 Bohr mag/cell absolute magnetization = 20.76 Bohr mag/cell iteration #150 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 7.8 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 7952.5 secs total energy = -1253.97084580 Ry Harris-Foulkes estimate = -1253.89015582 Ry estimated scf accuracy < 1.94904929 Ry total magnetization = 22.25 Bohr mag/cell absolute magnetization = 23.23 Bohr mag/cell iteration #151 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.6 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8047.0 secs total energy = -1253.63699645 Ry Harris-Foulkes estimate = -1254.08873201 Ry estimated scf accuracy < 0.35100939 Ry total magnetization = 19.61 Bohr mag/cell absolute magnetization = 20.75 Bohr mag/cell iteration #152 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.60E-06, avg # of iterations = 7.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8143.5 secs total energy = -1253.95255743 Ry Harris-Foulkes estimate = -1253.84342425 Ry estimated scf accuracy < 2.19051086 Ry total magnetization = 22.38 Bohr mag/cell absolute magnetization = 23.43 Bohr mag/cell iteration #153 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.5 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8225.7 secs total energy = -1253.93823498 Ry Harris-Foulkes estimate = -1253.97601981 Ry estimated scf accuracy < 1.23527665 Ry total magnetization = 21.72 Bohr mag/cell absolute magnetization = 22.74 Bohr mag/cell iteration #154 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.3 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8294.5 secs total energy = -1253.93725665 Ry Harris-Foulkes estimate = -1253.94233988 Ry estimated scf accuracy < 1.29532874 Ry total magnetization = 21.77 Bohr mag/cell absolute magnetization = 22.88 Bohr mag/cell iteration #155 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.1 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8342.6 secs total energy = -1253.93325610 Ry Harris-Foulkes estimate = -1253.93849983 Ry estimated scf accuracy < 1.26333093 Ry total magnetization = 21.79 Bohr mag/cell absolute magnetization = 22.91 Bohr mag/cell iteration #156 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.0 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8386.8 secs total energy = -1253.98648605 Ry Harris-Foulkes estimate = -1253.93350617 Ry estimated scf accuracy < 1.20166830 Ry total magnetization = 21.81 Bohr mag/cell absolute magnetization = 22.94 Bohr mag/cell iteration #157 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.2 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8449.6 secs total energy = -1254.06129344 Ry Harris-Foulkes estimate = -1254.05734798 Ry estimated scf accuracy < 0.19919612 Ry total magnetization = 20.12 Bohr mag/cell absolute magnetization = 21.23 Bohr mag/cell iteration #158 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.3 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8527.7 secs total energy = -1254.11959644 Ry Harris-Foulkes estimate = -1254.12252391 Ry estimated scf accuracy < 0.06122019 Ry total magnetization = 17.27 Bohr mag/cell absolute magnetization = 19.24 Bohr mag/cell iteration #159 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.5 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8591.5 secs total energy = -1254.12620698 Ry Harris-Foulkes estimate = -1254.12540891 Ry estimated scf accuracy < 0.02902786 Ry total magnetization = 16.72 Bohr mag/cell absolute magnetization = 19.01 Bohr mag/cell iteration #160 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.8 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8645.2 secs total energy = -1254.13102982 Ry Harris-Foulkes estimate = -1254.12825847 Ry estimated scf accuracy < 0.02157804 Ry total magnetization = 16.50 Bohr mag/cell absolute magnetization = 18.95 Bohr mag/cell iteration #161 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.8 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8724.6 secs total energy = -1254.14909460 Ry Harris-Foulkes estimate = -1254.14504583 Ry estimated scf accuracy < 0.05310864 Ry total magnetization = 15.04 Bohr mag/cell absolute magnetization = 18.63 Bohr mag/cell iteration #162 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.3 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8787.0 secs total energy = -1254.16080891 Ry Harris-Foulkes estimate = -1254.15606967 Ry estimated scf accuracy < 0.10912910 Ry total magnetization = 13.78 Bohr mag/cell absolute magnetization = 18.66 Bohr mag/cell iteration #163 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.4 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8846.7 secs total energy = -1254.18185216 Ry Harris-Foulkes estimate = -1254.16742725 Ry estimated scf accuracy < 0.17820520 Ry total magnetization = 13.10 Bohr mag/cell absolute magnetization = 19.41 Bohr mag/cell iteration #164 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.1 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8913.4 secs total energy = -1254.21613376 Ry Harris-Foulkes estimate = -1254.20064598 Ry estimated scf accuracy < 0.54413527 Ry total magnetization = 11.27 Bohr mag/cell absolute magnetization = 20.64 Bohr mag/cell iteration #165 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.8 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 8967.7 secs total energy = -1254.02498936 Ry Harris-Foulkes estimate = -1254.22103713 Ry estimated scf accuracy < 0.91535792 Ry total magnetization = 10.53 Bohr mag/cell absolute magnetization = 21.10 Bohr mag/cell iteration #166 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 4.9 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 9052.7 secs total energy = -1254.13156501 Ry Harris-Foulkes estimate = -1254.14090899 Ry estimated scf accuracy < 0.02055091 Ry total magnetization = 15.47 Bohr mag/cell absolute magnetization = 18.71 Bohr mag/cell iteration #167 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.1 negative rho (up, down): 0.108E-03 0.108E-03 total cpu time spent up to now is 9109.7 secs total energy = -1254.13173741 Ry Harris-Foulkes estimate = -1254.13612516 Ry estimated scf accuracy < 0.03600954 Ry total magnetization = 15.91 Bohr mag/cell absolute magnetization = 18.80 Bohr mag/cell iteration #168 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap