Program PWSCF v.6.5 starts on 23May2025 at 12:24:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Reading input from Co3Se4+2N2_relax.in Warning: card &CELL ignored Warning: card / ignored 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 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 14503 7231 1921 1177939 416423 57179 bravais-lattice index = -12 lattice parameter (alat) = 22.3177 a.u. unit-cell volume = 10211.9192 (a.u.)^3 number of atoms/cell = 32 number of atomic types = 3 number of electrons = 320.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-03 mixing beta = 0.7000 number of iterations used = 8 TF mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) nstep = 100 celldm(1)= 22.317666 celldm(2)= 1.016088 celldm(3)= 1.043997 celldm(4)= 0.000000 celldm(5)= 0.500000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.016088 0.000000 ) a(3) = ( 0.521998 0.000000 0.904128 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 -0.577350 ) b(2) = ( 0.000000 0.984167 0.000000 ) b(3) = ( 0.000000 0.000000 1.106039 ) PseudoPot. # 1 for N read from file: /home/aditi.c/qe-6.5/pseudo/N.pbe-n-radius_5.UPF MD5 check sum: 16739722b17309cd8fe442a2ace49922 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.1 Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /home/aditi.c/qe-6.5/pseudo/Co_pbe_v1.2.uspp.F.UPF MD5 check sum: 5f91765df6ddd3222702df6e7b74a16d Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated by new atomic code, or converted to UPF format Using radial grid of 863 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 = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 3 for Se read from file: /home/aditi.c/qe-6.5/pseudo/Se_pbe_v1.uspp.F.UPF MD5 check sum: 1b3568f3a8ae88f9a2a0ad0698632c85 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 877 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 = 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential N 5.00 14.00674 N ( 1.00) Co 17.00 58.93320 Co( 1.00) Se 6.00 78.96000 Se( 1.00) Starting magnetic structure atomic species magnetization N 0.000 Co 0.200 Se 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 N tau( 1) = ( 0.7992910 0.8293148 0.7592108 ) 2 N tau( 2) = ( 0.8313640 0.8466279 0.6383301 ) 3 N tau( 3) = ( 0.5393419 0.8293148 0.3078987 ) 4 N tau( 4) = ( 0.5714144 0.8466279 0.1870173 ) 5 Co tau( 5) = ( 0.4425290 0.0000000 0.3529070 ) 6 Co tau( 6) = ( 0.9425310 0.1513280 0.3529070 ) 7 Co tau( 7) = ( 1.2035294 0.1513280 0.8049693 ) 8 Co tau( 8) = ( 0.7035273 0.0000000 0.8049693 ) 9 Co tau( 9) = ( 0.8184735 0.0000000 0.0991554 ) 10 Co tau( 10) = ( 0.3184715 0.1513280 0.0991554 ) 11 Co tau( 11) = ( 0.5794698 0.1513280 0.5512177 ) 12 Co tau( 12) = ( 1.0794719 0.0000000 0.5512177 ) 13 Co tau( 13) = ( 0.6305013 0.0000000 0.2260312 ) 14 Co tau( 14) = ( 0.1304992 0.1513280 0.2260312 ) 15 Co tau( 15) = ( 0.3914975 0.1513280 0.6780936 ) 16 Co tau( 16) = ( 0.8914996 0.0000000 0.6780936 ) 17 Se tau( 17) = ( 0.9903088 0.0000000 0.2149981 ) 18 Se tau( 18) = ( 0.4903068 0.1513280 0.2149981 ) 19 Se tau( 19) = ( 0.7513051 0.1513280 0.6670605 ) 20 Se tau( 20) = ( 1.2513072 0.0000000 0.6670605 ) 21 Se tau( 21) = ( 0.2706936 0.0000000 0.2370642 ) 22 Se tau( 22) = ( 0.7706957 0.1513280 0.2370642 ) 23 Se tau( 23) = ( 1.0316941 0.1513280 0.6891266 ) 24 Se tau( 24) = ( 0.5316920 0.0000000 0.6891266 ) 25 Se tau( 25) = ( 0.6270312 0.0000000 0.4319519 ) 26 Se tau( 26) = ( 1.1270332 0.1513280 0.4319519 ) 27 Se tau( 27) = ( 1.3880315 0.1513280 0.8840143 ) 28 Se tau( 28) = ( 0.8880295 0.0000000 0.8840143 ) 29 Se tau( 29) = ( 0.6339714 0.0000000 0.0201104 ) 30 Se tau( 30) = ( 0.1339693 0.1513280 0.0201104 ) 31 Se tau( 31) = ( 0.3949676 0.1513280 0.4721728 ) 32 Se tau( 32) = ( 0.8949697 0.0000000 0.4721728 ) number of k points= 4 Gaussian smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 -0.4920833 0.0000000), wk = 0.2500000 k( 3) = ( -0.5000000 0.0000000 0.2886751), wk = 0.2500000 k( 4) = ( -0.5000000 -0.4920833 0.2886751), wk = 0.2500000 Dense grid: 1177939 G-vectors FFT dimensions: ( 135, 144, 144) Smooth grid: 416423 G-vectors FFT dimensions: ( 96, 100, 100) Estimated max dynamical RAM per process > 7.89 GB Generating pointlists ... new r_m : 0.0521 (alat units) 1.1623 (a.u.) for type 1 new r_m : 0.0758 (alat units) 1.6908 (a.u.) for type 2 new r_m : 0.0819 (alat units) 1.8270 (a.u.) for type 3 Check: negative core charge= -0.000002 Initial potential from superposition of free atoms starting charge 307.99877, renormalised to 320.00000 Starting wfcs are 236 randomized atomic wfcs total cpu time spent up to now is 155.3 secs Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 465.6 secs total energy = -4285.60626810 Ry Harris-Foulkes estimate = -4374.43488961 Ry estimated scf accuracy < 152.09632304 Ry total magnetization = 33.53 Bohr mag/cell absolute magnetization = 35.40 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 810.4 secs total energy = -4348.39571674 Ry Harris-Foulkes estimate = -4446.04276264 Ry estimated scf accuracy < 347.81748324 Ry total magnetization = 1.84 Bohr mag/cell absolute magnetization = 2.50 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 1096.5 secs total energy = -4358.98632161 Ry Harris-Foulkes estimate = -4366.78686197 Ry estimated scf accuracy < 62.92219795 Ry total magnetization = 5.45 Bohr mag/cell absolute magnetization = 6.36 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 1315.3 secs total energy = -4358.83832284 Ry Harris-Foulkes estimate = -4361.25778798 Ry estimated scf accuracy < 24.63238002 Ry total magnetization = 9.12 Bohr mag/cell absolute magnetization = 10.20 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.70E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1538.0 secs total energy = -4358.59556272 Ry Harris-Foulkes estimate = -4359.95985533 Ry estimated scf accuracy < 11.30121892 Ry total magnetization = 11.84 Bohr mag/cell absolute magnetization = 12.85 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 3.2 total cpu time spent up to now is 1769.3 secs total energy = -4359.00194217 Ry Harris-Foulkes estimate = -4359.61685003 Ry estimated scf accuracy < 8.59403849 Ry total magnetization = 17.64 Bohr mag/cell absolute magnetization = 18.56 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 3.8 total cpu time spent up to now is 2002.3 secs total energy = -4359.16223636 Ry Harris-Foulkes estimate = -4359.48072999 Ry estimated scf accuracy < 3.86094441 Ry total magnetization = 15.16 Bohr mag/cell absolute magnetization = 16.37 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.4 total cpu time spent up to now is 2230.6 secs total energy = -4359.10726151 Ry Harris-Foulkes estimate = -4359.64464753 Ry estimated scf accuracy < 9.29578817 Ry total magnetization = 14.39 Bohr mag/cell absolute magnetization = 15.54 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2456.0 secs total energy = -4359.33647127 Ry Harris-Foulkes estimate = -4359.48418097 Ry estimated scf accuracy < 3.99956453 Ry total magnetization = 14.53 Bohr mag/cell absolute magnetization = 15.73 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2678.8 secs total energy = -4359.32091961 Ry Harris-Foulkes estimate = -4359.45665843 Ry estimated scf accuracy < 3.09784090 Ry total magnetization = 14.42 Bohr mag/cell absolute magnetization = 15.62 Bohr mag/cell iteration # 11 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2900.8 secs total energy = -4359.33579103 Ry Harris-Foulkes estimate = -4359.39076394 Ry estimated scf accuracy < 0.83257618 Ry total magnetization = 13.84 Bohr mag/cell absolute magnetization = 15.12 Bohr mag/cell iteration # 12 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3126.9 secs total energy = -4359.34856446 Ry Harris-Foulkes estimate = -4359.37948666 Ry estimated scf accuracy < 0.52554556 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 15.29 Bohr mag/cell iteration # 13 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3348.2 secs total energy = -4359.35957725 Ry Harris-Foulkes estimate = -4359.36755210 Ry estimated scf accuracy < 0.17915902 Ry total magnetization = 13.99 Bohr mag/cell absolute magnetization = 15.30 Bohr mag/cell iteration # 14 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.60E-05, avg # of iterations = 4.4 total cpu time spent up to now is 3587.0 secs total energy = -4359.35437438 Ry Harris-Foulkes estimate = -4359.37100039 Ry estimated scf accuracy < 0.40726121 Ry total magnetization = 14.00 Bohr mag/cell absolute magnetization = 15.32 Bohr mag/cell iteration # 15 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 3809.9 secs total energy = -4359.35660859 Ry Harris-Foulkes estimate = -4359.36525006 Ry estimated scf accuracy < 0.16446649 Ry total magnetization = 13.84 Bohr mag/cell absolute magnetization = 15.19 Bohr mag/cell iteration # 16 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 4034.6 secs total energy = -4359.35765704 Ry Harris-Foulkes estimate = -4359.36786603 Ry estimated scf accuracy < 0.20045965 Ry total magnetization = 13.56 Bohr mag/cell absolute magnetization = 14.89 Bohr mag/cell iteration # 17 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 4258.2 secs total energy = -4359.35856650 Ry Harris-Foulkes estimate = -4359.36326475 Ry estimated scf accuracy < 0.04076508 Ry total magnetization = 13.52 Bohr mag/cell absolute magnetization = 14.84 Bohr mag/cell iteration # 18 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 4.0 total cpu time spent up to now is 4494.7 secs total energy = -4359.35723000 Ry Harris-Foulkes estimate = -4359.36152230 Ry estimated scf accuracy < 0.05360449 Ry total magnetization = 13.46 Bohr mag/cell absolute magnetization = 14.79 Bohr mag/cell iteration # 19 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 2.0 total cpu time spent up to now is 4724.5 secs total energy = -4359.35025112 Ry Harris-Foulkes estimate = -4359.37155474 Ry estimated scf accuracy < 0.42103835 Ry total magnetization = 13.89 Bohr mag/cell absolute magnetization = 15.20 Bohr mag/cell iteration # 20 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 1.8 total cpu time spent up to now is 4950.4 secs total energy = -4359.35674391 Ry Harris-Foulkes estimate = -4359.36538845 Ry estimated scf accuracy < 0.19397533 Ry total magnetization = 13.61 Bohr mag/cell absolute magnetization = 14.92 Bohr mag/cell iteration # 21 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 1.0 total cpu time spent up to now is 5177.3 secs total energy = -4359.35880179 Ry Harris-Foulkes estimate = -4359.36198031 Ry estimated scf accuracy < 0.04896915 Ry total magnetization = 13.41 Bohr mag/cell absolute magnetization = 14.73 Bohr mag/cell iteration # 22 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 1.8 total cpu time spent up to now is 5402.7 secs total energy = -4359.35125178 Ry Harris-Foulkes estimate = -4359.37037254 Ry estimated scf accuracy < 0.38543261 Ry total magnetization = 13.32 Bohr mag/cell absolute magnetization = 14.64 Bohr mag/cell iteration # 23 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 1.0 total cpu time spent up to now is 5627.4 secs total energy = -4359.36008757 Ry Harris-Foulkes estimate = -4359.36164056 Ry estimated scf accuracy < 0.02970070 Ry total magnetization = 13.41 Bohr mag/cell absolute magnetization = 14.72 Bohr mag/cell iteration # 24 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.28E-06, avg # of iterations = 1.0 total cpu time spent up to now is 5851.5 secs total energy = -4359.36033521 Ry Harris-Foulkes estimate = -4359.36081214 Ry estimated scf accuracy < 0.01280268 Ry total magnetization = 13.34 Bohr mag/cell absolute magnetization = 14.65 Bohr mag/cell iteration # 25 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 1.0 total cpu time spent up to now is 6075.9 secs total energy = -4359.35986911 Ry Harris-Foulkes estimate = -4359.36096345 Ry estimated scf accuracy < 0.01289118 Ry total magnetization = 13.34 Bohr mag/cell absolute magnetization = 14.65 Bohr mag/cell iteration # 26 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 6312.4 secs total energy = -4359.35587208 Ry Harris-Foulkes estimate = -4359.36479335 Ry estimated scf accuracy < 0.17300878 Ry total magnetization = 13.46 Bohr mag/cell absolute magnetization = 14.75 Bohr mag/cell iteration # 27 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 6553.3 secs total energy = -4359.35880920 Ry Harris-Foulkes estimate = -4359.36257900 Ry estimated scf accuracy < 0.06300691 Ry total magnetization = 13.60 Bohr mag/cell absolute magnetization = 14.91 Bohr mag/cell iteration # 28 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 1.0 total cpu time spent up to now is 6777.5 secs total energy = -4359.36007609 Ry Harris-Foulkes estimate = -4359.36086742 Ry estimated scf accuracy < 0.01189122 Ry total magnetization = 13.31 Bohr mag/cell absolute magnetization = 14.62 Bohr mag/cell iteration # 29 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 1.0 total cpu time spent up to now is 7001.4 secs total energy = -4359.35958558 Ry Harris-Foulkes estimate = -4359.36138907 Ry estimated scf accuracy < 0.03633548 Ry total magnetization = 13.34 Bohr mag/cell absolute magnetization = 14.64 Bohr mag/cell iteration # 30 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 1.0 total cpu time spent up to now is 7229.5 secs total energy = -4359.36003654 Ry Harris-Foulkes estimate = -4359.36110236 Ry estimated scf accuracy < 0.02419720 Ry total magnetization = 13.26 Bohr mag/cell absolute magnetization = 14.57 Bohr mag/cell iteration # 31 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 1.0 total cpu time spent up to now is 7452.1 secs total energy = -4359.35980206 Ry Harris-Foulkes estimate = -4359.36115935 Ry estimated scf accuracy < 0.02830804 Ry total magnetization = 13.37 Bohr mag/cell absolute magnetization = 14.68 Bohr mag/cell iteration # 32 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 1.0 total cpu time spent up to now is 7677.0 secs total energy = -4359.35929364 Ry Harris-Foulkes estimate = -4359.36126811 Ry estimated scf accuracy < 0.03139401 Ry total magnetization = 13.20 Bohr mag/cell absolute magnetization = 14.50 Bohr mag/cell iteration # 33 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 2.1 total cpu time spent up to now is 7922.4 secs total energy = -4359.35525096 Ry Harris-Foulkes estimate = -4359.36545349 Ry estimated scf accuracy < 0.20755548 Ry total magnetization = 13.60 Bohr mag/cell absolute magnetization = 14.89 Bohr mag/cell iteration # 34 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 2.0 total cpu time spent up to now is 8164.5 secs total energy = -4359.36057328 Ry Harris-Foulkes estimate = -4359.36073037 Ry estimated scf accuracy < 0.00470839 Ry total magnetization = 13.33 Bohr mag/cell absolute magnetization = 14.63 Bohr mag/cell iteration # 35 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 1.0 total cpu time spent up to now is 8391.3 secs total energy = -4359.36056134 Ry Harris-Foulkes estimate = -4359.36068644 Ry estimated scf accuracy < 0.00329690 Ry total magnetization = 13.34 Bohr mag/cell absolute magnetization = 14.63 Bohr mag/cell iteration # 36 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 8617.0 secs total energy = -4359.36034187 Ry Harris-Foulkes estimate = -4359.36093868 Ry estimated scf accuracy < 0.01412309 Ry total magnetization = 13.35 Bohr mag/cell absolute magnetization = 14.65 Bohr mag/cell iteration # 37 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 8841.7 secs total energy = -4359.36058890 Ry Harris-Foulkes estimate = -4359.36070355 Ry estimated scf accuracy < 0.00385572 Ry total magnetization = 13.33 Bohr mag/cell absolute magnetization = 14.63 Bohr mag/cell iteration # 38 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 9065.6 secs total energy = -4359.36056599 Ry Harris-Foulkes estimate = -4359.36073335 Ry estimated scf accuracy < 0.00344772 Ry total magnetization = 13.28 Bohr mag/cell absolute magnetization = 14.58 Bohr mag/cell iteration # 39 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 9292.4 secs total energy = -4359.36052914 Ry Harris-Foulkes estimate = -4359.36076148 Ry estimated scf accuracy < 0.00532841 Ry total magnetization = 13.32 Bohr mag/cell absolute magnetization = 14.62 Bohr mag/cell iteration # 40 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 9516.9 secs total energy = -4359.36054543 Ry Harris-Foulkes estimate = -4359.36071327 Ry estimated scf accuracy < 0.00411109 Ry total magnetization = 13.34 Bohr mag/cell absolute magnetization = 14.63 Bohr mag/cell iteration # 41 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 9742.9 secs total energy = -4359.36050824 Ry Harris-Foulkes estimate = -4359.36078044 Ry estimated scf accuracy < 0.00622681 Ry total magnetization = 13.31 Bohr mag/cell absolute magnetization = 14.61 Bohr mag/cell iteration # 42 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 9968.9 secs total energy = -4359.36013741 Ry Harris-Foulkes estimate = -4359.36080318 Ry estimated scf accuracy < 0.00817456 Ry total magnetization = 13.34 Bohr mag/cell absolute magnetization = 14.64 Bohr mag/cell iteration # 43 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 10223.9 secs total energy = -4359.35794653 Ry Harris-Foulkes estimate = -4359.36292455 Ry estimated scf accuracy < 0.10387919 Ry total magnetization = 13.31 Bohr mag/cell absolute magnetization = 14.60 Bohr mag/cell iteration # 44 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 2.2 total cpu time spent up to now is 10483.7 secs total energy = -4359.35971294 Ry Harris-Foulkes estimate = -4359.36129756 Ry estimated scf accuracy < 0.02356331 Ry total magnetization = 13.36 Bohr mag/cell absolute magnetization = 14.66 Bohr mag/cell iteration # 45 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 10715.7 secs total energy = -4359.36046819 Ry Harris-Foulkes estimate = -4359.36080982 Ry estimated scf accuracy < 0.00708915 Ry total magnetization = 13.30 Bohr mag/cell absolute magnetization = 14.60 Bohr mag/cell iteration # 46 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 10940.7 secs total energy = -4359.36054121 Ry Harris-Foulkes estimate = -4359.36080453 Ry estimated scf accuracy < 0.00750936 Ry total magnetization = 13.26 Bohr mag/cell absolute magnetization = 14.56 Bohr mag/cell iteration # 47 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 11167.1 secs total energy = -4359.36060595 Ry Harris-Foulkes estimate = -4359.36070478 Ry estimated scf accuracy < 0.00191505 Ry total magnetization = 13.27 Bohr mag/cell absolute magnetization = 14.57 Bohr mag/cell iteration # 48 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 11392.3 secs total energy = -4359.36056384 Ry Harris-Foulkes estimate = -4359.36073646 Ry estimated scf accuracy < 0.00444855 Ry total magnetization = 13.33 Bohr mag/cell absolute magnetization = 14.63 Bohr mag/cell iteration # 49 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 11618.4 secs total energy = -4359.36064673 Ry Harris-Foulkes estimate = -4359.36068129 Ry estimated scf accuracy < 0.00182244 Ry total magnetization = 13.31 Bohr mag/cell absolute magnetization = 14.61 Bohr mag/cell iteration # 50 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 11844.2 secs total energy = -4359.36063167 Ry Harris-Foulkes estimate = -4359.36071164 Ry estimated scf accuracy < 0.00245143 Ry total magnetization = 13.29 Bohr mag/cell absolute magnetization = 14.58 Bohr mag/cell iteration # 51 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 12068.3 secs total energy = -4359.36066904 Ry Harris-Foulkes estimate = -4359.36068831 Ry estimated scf accuracy < 0.00147410 Ry total magnetization = 13.30 Bohr mag/cell absolute magnetization = 14.59 Bohr mag/cell iteration # 52 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 12296.7 secs total energy = -4359.36058197 Ry Harris-Foulkes estimate = -4359.36070863 Ry estimated scf accuracy < 0.00175954 Ry total magnetization = 13.28 Bohr mag/cell absolute magnetization = 14.57 Bohr mag/cell iteration # 53 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.61E-07, avg # of iterations = 2.0 total cpu time spent up to now is 12541.4 secs total energy = -4359.35984801 Ry Harris-Foulkes estimate = -4359.36144887 Ry estimated scf accuracy < 0.03163712 Ry total magnetization = 13.28 Bohr mag/cell absolute magnetization = 14.57 Bohr mag/cell iteration # 54 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.61E-07, avg # of iterations = 2.0 total cpu time spent up to now is 12800.9 secs total energy = -4359.36007846 Ry Harris-Foulkes estimate = -4359.36127187 Ry estimated scf accuracy < 0.02431206 Ry total magnetization = 13.29 Bohr mag/cell absolute magnetization = 14.58 Bohr mag/cell iteration # 55 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.61E-07, avg # of iterations = 2.1 total cpu time spent up to now is 13050.5 secs total energy = -4359.36005370 Ry Harris-Foulkes estimate = -4359.36120903 Ry estimated scf accuracy < 0.02300627 Ry total magnetization = 13.31 Bohr mag/cell absolute magnetization = 14.60 Bohr mag/cell iteration # 56 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.61E-07, avg # of iterations = 2.0 total cpu time spent up to now is 13307.2 secs total energy = -4359.36000149 Ry Harris-Foulkes estimate = -4359.36129022 Ry estimated scf accuracy < 0.02620205 Ry total magnetization = 13.39 Bohr mag/cell absolute magnetization = 14.69 Bohr mag/cell iteration # 57 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.61E-07, avg # of iterations = 2.0 total cpu time spent up to now is 13553.5 secs total energy = -4359.36048062 Ry Harris-Foulkes estimate = -4359.36089042 Ry estimated scf accuracy < 0.00823635 Ry total magnetization = 13.34 Bohr mag/cell absolute magnetization = 14.63 Bohr mag/cell iteration # 58 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 13781.8 secs total energy = -4359.36067863 Ry Harris-Foulkes estimate = -4359.36075034 Ry estimated scf accuracy < 0.00264083 Ry total magnetization = 13.29 Bohr mag/cell absolute magnetization = 14.59 Bohr mag/cell iteration # 59 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 14007.3 secs total energy = -4359.36069878 Ry Harris-Foulkes estimate = -4359.36076503 Ry estimated scf accuracy < 0.00193767 Ry total magnetization = 13.26 Bohr mag/cell absolute magnetization = 14.56 Bohr mag/cell iteration # 60 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 14232.0 secs total energy = -4359.36071377 Ry Harris-Foulkes estimate = -4359.36077899 Ry estimated scf accuracy < 0.00181131 Ry total magnetization = 13.25 Bohr mag/cell absolute magnetization = 14.55 Bohr mag/cell iteration # 61 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.61E-07, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 2.6320 magn: -0.0254 constr: 0.0000 atom: 2 charge: 2.6455 magn: -0.0116 constr: 0.0000 atom: 3 charge: 2.6328 magn: -0.0258 constr: 0.0000 atom: 4 charge: 2.6464 magn: -0.0112 constr: 0.0000 atom: 5 charge: 14.8135 magn: 1.0309 constr: 0.0000 atom: 6 charge: 14.8240 magn: 1.1230 constr: 0.0000 atom: 7 charge: 14.8254 magn: 1.1221 constr: 0.0000 atom: 8 charge: 14.8113 magn: 1.0304 constr: 0.0000 atom: 9 charge: 14.8214 magn: 1.1949 constr: 0.0000 atom: 10 charge: 14.8320 magn: 1.1059 constr: 0.0000 atom: 11 charge: 14.8293 magn: 1.1063 constr: 0.0000 atom: 12 charge: 14.8162 magn: 1.1969 constr: 0.0000 atom: 13 charge: 14.8073 magn: 0.5854 constr: 0.0000 atom: 14 charge: 14.8205 magn: 1.1440 constr: 0.0000 atom: 15 charge: 14.8236 magn: 1.1419 constr: 0.0000 atom: 16 charge: 14.8288 magn: 0.5959 constr: 0.0000 atom: 17 charge: 3.2095 magn: 0.0047 constr: 0.0000 atom: 18 charge: 3.2093 magn: -0.0002 constr: 0.0000 atom: 19 charge: 3.2096 magn: 0.0002 constr: 0.0000 atom: 20 charge: 3.2096 magn: 0.0048 constr: 0.0000 atom: 21 charge: 3.2074 magn: 0.0024 constr: 0.0000 atom: 22 charge: 3.2116 magn: -0.0117 constr: 0.0000 atom: 23 charge: 3.2117 magn: -0.0117 constr: 0.0000 atom: 24 charge: 3.2074 magn: 0.0024 constr: 0.0000 atom: 25 charge: 3.2385 magn: -0.0059 constr: 0.0000 atom: 26 charge: 3.2457 magn: -0.0048 constr: 0.0000 atom: 27 charge: 3.2458 magn: -0.0048 constr: 0.0000 atom: 28 charge: 3.2388 magn: -0.0056 constr: 0.0000 atom: 29 charge: 3.2387 magn: -0.0103 constr: 0.0000 atom: 30 charge: 3.2456 magn: -0.0092 constr: 0.0000 atom: 31 charge: 3.2457 magn: -0.0091 constr: 0.0000 atom: 32 charge: 3.2386 magn: -0.0105 constr: 0.0000 total cpu time spent up to now is 14459.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 52029 PWs) bands (ev): -95.4868 -95.4827 -95.4501 -95.4485 -95.4289 -95.4281 -95.4260 -95.4232 -95.4074 -95.4047 -95.1791 -95.1523 -58.8521 -58.8507 -58.8345 -58.8308 -58.7855 -58.7850 -58.7721 -58.7697 -58.7665 -58.7625 -58.7540 -58.7513 -58.7366 -58.7326 -58.7041 -58.7031 -58.6996 -58.6980 -58.6971 -58.6970 -58.6797 -58.6785 -58.6770 -58.6758 -58.6753 -58.6748 -58.6728 -58.6723 -58.6707 -58.6681 -58.5520 -58.5274 -58.5044 -58.4787 -58.3605 -58.3344 -17.2862 -17.2841 -14.0432 -13.3944 -13.3903 -13.3708 -13.3587 -13.2461 -13.0703 -12.5988 -12.5854 -12.5763 -12.5683 -12.5160 -12.4901 -12.3755 -12.2575 -12.1115 -10.0308 -10.0264 -5.7556 -5.4559 -5.3063 -5.1771 -5.0874 -5.0872 -4.9027 -4.8851 -4.6831 -4.6229 -4.5895 -4.3230 -4.2385 -4.1213 -4.1135 -4.0486 -4.0292 -3.9344 -3.8885 -3.7590 -3.7507 -3.6976 -3.6887 -3.5580 -3.5525 -3.5250 -3.4591 -3.4275 -3.3923 -3.3263 -3.2782 -3.2473 -3.2264 -3.1860 -3.0748 -3.0614 -3.0284 -2.9418 -2.8259 -2.7896 -2.7797 -2.7226 -2.6858 -2.5940 -2.4182 -2.3904 -2.3141 -2.3063 -2.2914 -2.2445 -2.0526 -2.0002 -1.9459 -1.9380 -1.8961 -1.8518 -1.8475 -1.7845 -1.7326 -1.6931 -1.6554 -1.5907 -1.5845 -1.5617 -1.5482 -1.4921 -1.4571 -1.4232 -1.4208 -1.3866 -1.3588 -1.3510 -1.3296 -1.3275 -1.2798 -1.2601 -1.2484 -1.2437 -1.2227 -1.1275 -1.0602 -1.0559 -1.0210 -0.9990 -0.9871 -0.8143 -0.7493 -0.6620 -0.6246 -0.5932 -0.4888 -0.4335 -0.3796 -0.3179 -0.2534 -0.2175 -0.1517 -0.0757 -0.0668 0.0695 0.2098 0.2993 0.3806 0.4773 0.5075 0.6750 0.7941 0.8495 0.9336 0.9468 0.9722 1.0992 1.1094 1.1318 1.3976 1.5273 1.6129 1.6900 2.9489 3.1648 3.3835 3.5801 3.6422 3.9707 k = 0.0000-0.4921 0.0000 ( 52004 PWs) bands (ev): -95.4868 -95.4827 -95.4501 -95.4485 -95.4289 -95.4281 -95.4260 -95.4232 -95.4074 -95.4047 -95.1791 -95.1523 -58.8521 -58.8507 -58.8345 -58.8308 -58.7855 -58.7850 -58.7721 -58.7697 -58.7665 -58.7625 -58.7540 -58.7513 -58.7366 -58.7326 -58.7041 -58.7031 -58.6996 -58.6980 -58.6971 -58.6970 -58.6797 -58.6785 -58.6770 -58.6758 -58.6753 -58.6748 -58.6728 -58.6723 -58.6707 -58.6681 -58.5520 -58.5274 -58.5044 -58.4787 -58.3605 -58.3344 -17.2862 -17.2841 -14.0432 -13.3944 -13.3903 -13.3708 -13.3587 -13.2461 -13.0703 -12.5988 -12.5854 -12.5763 -12.5683 -12.5160 -12.4901 -12.3755 -12.2575 -12.1115 -10.0308 -10.0264 -5.7556 -5.4558 -5.3064 -5.1772 -5.0874 -5.0872 -4.9027 -4.8851 -4.6831 -4.6229 -4.5895 -4.3230 -4.2386 -4.1213 -4.1133 -4.0487 -4.0293 -3.9344 -3.8884 -3.7589 -3.7509 -3.6976 -3.6887 -3.5580 -3.5525 -3.5250 -3.4590 -3.4275 -3.3923 -3.3263 -3.2782 -3.2474 -3.2264 -3.1862 -3.0748 -3.0615 -3.0285 -2.9419 -2.8259 -2.7896 -2.7798 -2.7225 -2.6858 -2.5940 -2.4183 -2.3904 -2.3141 -2.3063 -2.2914 -2.2444 -2.0526 -2.0002 -1.9459 -1.9380 -1.8961 -1.8518 -1.8475 -1.7845 -1.7326 -1.6930 -1.6554 -1.5907 -1.5845 -1.5617 -1.5482 -1.4920 -1.4571 -1.4232 -1.4207 -1.3866 -1.3588 -1.3510 -1.3296 -1.3275 -1.2798 -1.2601 -1.2485 -1.2438 -1.2227 -1.1276 -1.0602 -1.0559 -1.0211 -0.9990 -0.9871 -0.8147 -0.7493 -0.6620 -0.6246 -0.5933 -0.4889 -0.4334 -0.3797 -0.3179 -0.2535 -0.2173 -0.1516 -0.0762 -0.0667 0.0693 0.2107 0.2998 0.3804 0.4770 0.5079 0.6759 0.7942 0.8496 0.9337 0.9469 0.9723 1.1005 1.1104 1.1327 1.3977 1.5275 1.6138 1.6900 2.9804 3.1683 3.3871 3.5949 3.6283 3.9477 k =-0.5000 0.0000 0.2887 ( 52074 PWs) bands (ev): -95.4868 -95.4827 -95.4501 -95.4485 -95.4289 -95.4281 -95.4260 -95.4232 -95.4074 -95.4047 -95.1791 -95.1523 -58.8521 -58.8507 -58.8346 -58.8308 -58.7855 -58.7850 -58.7721 -58.7697 -58.7665 -58.7625 -58.7540 -58.7513 -58.7366 -58.7326 -58.7041 -58.7031 -58.6996 -58.6980 -58.6971 -58.6970 -58.6797 -58.6785 -58.6770 -58.6758 -58.6753 -58.6748 -58.6728 -58.6723 -58.6707 -58.6681 -58.5520 -58.5274 -58.5044 -58.4787 -58.3605 -58.3344 -17.2862 -17.2841 -13.8410 -13.8260 -13.5169 -13.4990 -13.0268 -13.0106 -12.8137 -12.7896 -12.6357 -12.6200 -12.5745 -12.5494 -12.4274 -12.4247 -12.2089 -12.2021 -10.0314 -10.0271 -5.6457 -5.4490 -5.3950 -5.0675 -5.0530 -5.0127 -4.8084 -4.7960 -4.5932 -4.5782 -4.5313 -4.3758 -4.3069 -4.1902 -4.0907 -4.0543 -3.9955 -3.9853 -3.9445 -3.9427 -3.8692 -3.8671 -3.7607 -3.6952 -3.6919 -3.6452 -3.6275 -3.5285 -3.4457 -3.3624 -3.2877 -3.2277 -3.1826 -3.1535 -3.0650 -3.0458 -3.0307 -3.0112 -2.7281 -2.6660 -2.5586 -2.5537 -2.5287 -2.4625 -2.4147 -2.4111 -2.3804 -2.3254 -2.2376 -2.2191 -2.1203 -2.1021 -2.0361 -2.0205 -1.8594 -1.7955 -1.7468 -1.7236 -1.6891 -1.6510 -1.6431 -1.6320 -1.5845 -1.5651 -1.5580 -1.5191 -1.4968 -1.4560 -1.4481 -1.4088 -1.4004 -1.3545 -1.3447 -1.3207 -1.2607 -1.2478 -1.2199 -1.1957 -1.1595 -1.1359 -1.0421 -1.0263 -0.9739 -0.9437 -0.8714 -0.8628 -0.7559 -0.6389 -0.6375 -0.5662 -0.4662 -0.4293 -0.3439 -0.2882 -0.1204 -0.0411 0.0045 0.0519 0.2268 0.2885 0.2920 0.3028 0.3954 0.4670 0.4711 0.4994 0.5967 0.6889 0.7584 0.8329 0.8820 0.9050 0.9943 1.0400 1.2234 1.2658 1.4985 1.5957 3.3784 3.4095 3.4344 3.6338 3.6972 3.9740 k =-0.5000-0.4921 0.2887 ( 52084 PWs) bands (ev): -95.4868 -95.4827 -95.4501 -95.4485 -95.4289 -95.4281 -95.4260 -95.4232 -95.4074 -95.4047 -95.1791 -95.1523 -58.8521 -58.8507 -58.8346 -58.8308 -58.7855 -58.7850 -58.7721 -58.7697 -58.7665 -58.7625 -58.7540 -58.7513 -58.7366 -58.7326 -58.7041 -58.7031 -58.6996 -58.6980 -58.6971 -58.6970 -58.6797 -58.6785 -58.6770 -58.6758 -58.6753 -58.6748 -58.6728 -58.6723 -58.6707 -58.6682 -58.5520 -58.5274 -58.5044 -58.4787 -58.3605 -58.3344 -17.2862 -17.2841 -13.8410 -13.8260 -13.5169 -13.4990 -13.0268 -13.0106 -12.8137 -12.7896 -12.6357 -12.6200 -12.5745 -12.5494 -12.4274 -12.4247 -12.2089 -12.2021 -10.0314 -10.0271 -5.6457 -5.4490 -5.3950 -5.0675 -5.0530 -5.0127 -4.8084 -4.7960 -4.5931 -4.5782 -4.5313 -4.3758 -4.3069 -4.1902 -4.0907 -4.0541 -3.9955 -3.9854 -3.9445 -3.9428 -3.8692 -3.8672 -3.7607 -3.6953 -3.6920 -3.6452 -3.6274 -3.5285 -3.4457 -3.3625 -3.2877 -3.2277 -3.1826 -3.1534 -3.0650 -3.0458 -3.0307 -3.0113 -2.7281 -2.6660 -2.5586 -2.5538 -2.5286 -2.4625 -2.4147 -2.4111 -2.3804 -2.3254 -2.2377 -2.2191 -2.1203 -2.1020 -2.0361 -2.0205 -1.8594 -1.7955 -1.7468 -1.7236 -1.6891 -1.6510 -1.6430 -1.6320 -1.5844 -1.5651 -1.5580 -1.5191 -1.4969 -1.4560 -1.4481 -1.4088 -1.4004 -1.3545 -1.3447 -1.3206 -1.2608 -1.2478 -1.2200 -1.1958 -1.1597 -1.1360 -1.0422 -1.0263 -0.9738 -0.9437 -0.8715 -0.8629 -0.7559 -0.6389 -0.6375 -0.5663 -0.4662 -0.4293 -0.3439 -0.2885 -0.1203 -0.0411 0.0044 0.0519 0.2267 0.2884 0.2920 0.3026 0.3956 0.4671 0.4713 0.5002 0.5975 0.6893 0.7589 0.8330 0.8826 0.9066 0.9944 1.0410 1.2236 1.2677 1.4995 1.5957 3.3794 3.4118 3.4546 3.6770 3.7024 3.9170 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 52029 PWs) bands (ev): -94.3808 -94.3755 -94.0618 -94.0615 -93.9795 -93.9780 -93.9662 -93.9652 -93.9569 -93.9548 -93.9307 -93.9277 -57.8615 -57.8557 -57.7127 -57.7081 -57.5507 -57.5498 -57.5421 -57.5387 -57.4708 -57.4698 -57.4558 -57.4548 -57.4365 -57.4349 -57.4219 -57.4191 -57.3920 -57.3918 -57.3108 -57.3103 -57.2962 -57.2957 -57.2717 -57.2714 -57.2710 -57.2700 -57.2463 -57.2434 -57.2009 -57.1996 -57.1914 -57.1905 -57.1846 -57.1827 -57.1693 -57.1665 -17.3224 -17.3203 -14.0394 -13.3926 -13.3918 -13.3672 -13.3591 -13.2451 -13.0674 -12.5969 -12.5770 -12.5732 -12.5715 -12.5101 -12.4863 -12.3658 -12.2483 -12.1091 -10.0831 -10.0786 -5.6734 -5.4096 -5.2127 -5.0802 -5.0116 -4.9808 -4.8150 -4.7671 -4.5520 -4.5486 -4.4090 -4.2530 -4.1341 -4.0241 -4.0013 -3.9431 -3.8069 -3.7322 -3.7109 -3.6209 -3.5834 -3.5314 -3.4486 -3.3775 -3.2459 -3.1773 -3.1401 -3.1274 -3.0919 -3.0415 -2.9766 -2.9152 -2.8374 -2.8303 -2.7614 -2.6910 -2.6020 -2.5228 -2.4416 -2.4296 -2.3226 -2.2858 -2.2816 -2.2222 -1.9499 -1.8917 -1.8357 -1.7560 -1.6211 -1.4203 -1.3730 -1.2472 -1.1516 -1.0508 -1.0141 -1.0102 -0.9621 -0.9233 -0.8465 -0.7984 -0.7533 -0.7355 -0.6771 -0.6024 -0.5431 -0.5331 -0.5128 -0.4760 -0.4727 -0.4341 -0.4322 -0.3908 -0.3673 -0.3606 -0.3353 -0.3190 -0.3025 -0.2833 -0.2334 -0.2293 -0.1907 -0.1705 -0.1649 -0.1056 -0.0627 -0.0114 0.0462 0.0785 0.1179 0.1512 0.2354 0.4095 0.4475 0.4719 0.4792 0.5347 0.5793 0.6166 0.6370 0.7385 0.8145 0.8517 0.9064 0.9560 1.0212 1.0550 1.2259 1.2300 1.3221 1.3569 1.4488 1.5186 1.5495 1.5644 1.8111 1.9280 2.0013 2.0108 3.2744 3.5189 3.6832 3.8421 3.9147 4.2302 k = 0.0000-0.4921 0.0000 ( 52004 PWs) bands (ev): -94.3808 -94.3755 -94.0618 -94.0615 -93.9795 -93.9780 -93.9662 -93.9652 -93.9569 -93.9548 -93.9307 -93.9277 -57.8615 -57.8557 -57.7127 -57.7081 -57.5507 -57.5498 -57.5421 -57.5387 -57.4708 -57.4698 -57.4558 -57.4548 -57.4365 -57.4349 -57.4219 -57.4191 -57.3920 -57.3918 -57.3108 -57.3103 -57.2962 -57.2957 -57.2717 -57.2714 -57.2710 -57.2700 -57.2463 -57.2434 -57.2009 -57.1996 -57.1914 -57.1905 -57.1846 -57.1827 -57.1693 -57.1665 -17.3224 -17.3203 -14.0394 -13.3926 -13.3918 -13.3672 -13.3591 -13.2451 -13.0674 -12.5969 -12.5770 -12.5732 -12.5715 -12.5101 -12.4863 -12.3658 -12.2483 -12.1091 -10.0831 -10.0786 -5.6734 -5.4095 -5.2127 -5.0803 -5.0116 -4.9808 -4.8150 -4.7672 -4.5520 -4.5486 -4.4090 -4.2530 -4.1342 -4.0241 -4.0012 -3.9432 -3.8069 -3.7323 -3.7110 -3.6209 -3.5834 -3.5313 -3.4487 -3.3776 -3.2459 -3.1773 -3.1401 -3.1274 -3.0919 -3.0415 -2.9767 -2.9151 -2.8374 -2.8303 -2.7614 -2.6911 -2.6020 -2.5228 -2.4416 -2.4296 -2.3226 -2.2857 -2.2816 -2.2222 -1.9499 -1.8917 -1.8357 -1.7560 -1.6212 -1.4202 -1.3730 -1.2472 -1.1517 -1.0508 -1.0141 -1.0101 -0.9620 -0.9233 -0.8464 -0.7984 -0.7533 -0.7355 -0.6770 -0.6024 -0.5431 -0.5333 -0.5128 -0.4760 -0.4727 -0.4341 -0.4323 -0.3909 -0.3674 -0.3606 -0.3353 -0.3190 -0.3025 -0.2833 -0.2336 -0.2293 -0.1908 -0.1706 -0.1649 -0.1056 -0.0628 -0.0114 0.0462 0.0786 0.1174 0.1512 0.2353 0.4093 0.4476 0.4723 0.4792 0.5351 0.5794 0.6167 0.6366 0.7383 0.8150 0.8521 0.9072 0.9567 1.0211 1.0553 1.2271 1.2298 1.3222 1.3576 1.4490 1.5208 1.5502 1.5656 1.8114 1.9290 2.0011 2.0110 3.3170 3.5230 3.6886 3.8610 3.8769 4.1798 k =-0.5000 0.0000 0.2887 ( 52074 PWs) bands (ev): -94.3808 -94.3755 -94.0618 -94.0615 -93.9795 -93.9780 -93.9662 -93.9652 -93.9569 -93.9548 -93.9307 -93.9277 -57.8615 -57.8557 -57.7127 -57.7081 -57.5507 -57.5498 -57.5421 -57.5387 -57.4708 -57.4698 -57.4558 -57.4548 -57.4365 -57.4349 -57.4219 -57.4191 -57.3920 -57.3918 -57.3108 -57.3103 -57.2962 -57.2957 -57.2717 -57.2714 -57.2710 -57.2700 -57.2463 -57.2434 -57.2009 -57.1996 -57.1914 -57.1905 -57.1846 -57.1827 -57.1693 -57.1665 -17.3224 -17.3203 -13.8352 -13.8251 -13.5167 -13.4987 -13.0268 -13.0077 -12.8116 -12.7853 -12.6325 -12.6152 -12.5796 -12.5478 -12.4223 -12.4169 -12.2015 -12.1906 -10.0838 -10.0794 -5.5853 -5.3502 -5.3362 -4.9430 -4.9372 -4.8885 -4.7181 -4.6920 -4.4703 -4.4585 -4.4567 -4.2663 -4.2159 -4.0996 -3.9512 -3.9175 -3.9074 -3.8434 -3.7750 -3.7184 -3.6711 -3.6183 -3.5741 -3.5335 -3.5157 -3.4070 -3.3704 -3.3256 -3.0985 -3.0330 -3.0146 -2.9337 -2.8022 -2.7797 -2.7507 -2.6909 -2.6821 -2.6380 -2.1911 -2.1194 -2.0598 -2.0134 -1.9345 -1.8236 -1.8225 -1.7740 -1.7262 -1.6716 -1.6593 -1.6181 -1.3905 -1.3334 -1.2568 -1.2368 -1.0391 -1.0292 -0.9428 -0.9285 -0.7920 -0.7662 -0.7358 -0.6973 -0.6810 -0.6563 -0.6163 -0.5505 -0.5130 -0.4992 -0.4655 -0.4399 -0.4237 -0.4040 -0.3863 -0.3704 -0.3188 -0.3039 -0.2864 -0.2728 -0.2590 -0.2142 -0.1873 -0.1831 -0.1059 -0.0984 -0.0564 0.0022 0.0847 0.1327 0.1653 0.2377 0.2510 0.3003 0.3304 0.4328 0.5718 0.5961 0.6525 0.7195 0.7680 0.7799 0.8025 0.8485 0.9408 0.9512 0.9861 1.0544 1.0949 1.1194 1.1948 1.2959 1.3052 1.4266 1.5844 1.5918 1.6608 1.6946 1.7869 1.8970 3.7197 3.7420 3.7523 3.8958 4.0174 4.2424 k =-0.5000-0.4921 0.2887 ( 52084 PWs) bands (ev): -94.3808 -94.3755 -94.0618 -94.0615 -93.9795 -93.9780 -93.9662 -93.9652 -93.9569 -93.9548 -93.9307 -93.9277 -57.8615 -57.8557 -57.7128 -57.7081 -57.5507 -57.5499 -57.5421 -57.5387 -57.4708 -57.4698 -57.4558 -57.4548 -57.4365 -57.4349 -57.4219 -57.4191 -57.3920 -57.3918 -57.3108 -57.3103 -57.2962 -57.2957 -57.2717 -57.2714 -57.2710 -57.2700 -57.2463 -57.2434 -57.2009 -57.1996 -57.1914 -57.1905 -57.1846 -57.1827 -57.1693 -57.1665 -17.3224 -17.3203 -13.8352 -13.8251 -13.5167 -13.4987 -13.0268 -13.0077 -12.8116 -12.7853 -12.6325 -12.6152 -12.5796 -12.5478 -12.4223 -12.4169 -12.2015 -12.1906 -10.0838 -10.0794 -5.5853 -5.3502 -5.3362 -4.9430 -4.9372 -4.8885 -4.7181 -4.6920 -4.4703 -4.4585 -4.4567 -4.2663 -4.2159 -4.0996 -3.9509 -3.9174 -3.9074 -3.8435 -3.7750 -3.7185 -3.6711 -3.6184 -3.5741 -3.5337 -3.5158 -3.4070 -3.3704 -3.3256 -3.0985 -3.0331 -3.0145 -2.9337 -2.8022 -2.7797 -2.7507 -2.6909 -2.6821 -2.6380 -2.1911 -2.1194 -2.0599 -2.0134 -1.9345 -1.8236 -1.8225 -1.7741 -1.7262 -1.6717 -1.6593 -1.6181 -1.3905 -1.3334 -1.2568 -1.2368 -1.0391 -1.0292 -0.9428 -0.9284 -0.7920 -0.7662 -0.7358 -0.6973 -0.6810 -0.6563 -0.6163 -0.5506 -0.5129 -0.4993 -0.4655 -0.4399 -0.4238 -0.4039 -0.3863 -0.3705 -0.3190 -0.3040 -0.2865 -0.2727 -0.2591 -0.2144 -0.1876 -0.1831 -0.1060 -0.0984 -0.0564 0.0021 0.0847 0.1326 0.1653 0.2376 0.2510 0.3003 0.3304 0.4323 0.5716 0.5960 0.6526 0.7201 0.7681 0.7801 0.8025 0.8488 0.9410 0.9511 0.9869 1.0548 1.0954 1.1209 1.1952 1.2966 1.3073 1.4270 1.5845 1.5926 1.6612 1.6962 1.7891 1.8969 3.7229 3.7420 3.7766 3.9609 4.0247 4.1489 the Fermi energy is 0.0998 ev ! total energy = -4359.36050804 Ry Harris-Foulkes estimate = -4359.36075365 Ry estimated scf accuracy < 0.00098115 Ry The total energy is the sum of the following terms: one-electron contribution = -8164.55998305 Ry hartree contribution = 4114.21012296 Ry xc contribution = -885.74545231 Ry ewald contribution = 577.38125349 Ry smearing contrib. (-TS) = -0.64644913 Ry total magnetization = 13.27 Bohr mag/cell absolute magnetization = 14.56 Bohr mag/cell convergence has been achieved in 61 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.08079694 0.08469984 -0.38302016 atom 2 type 1 force = -0.07990542 -0.01197267 0.39449474 atom 3 type 1 force = 0.08061859 0.08444676 -0.38299038 atom 4 type 1 force = -0.07982635 -0.01116894 0.39416395 atom 5 type 2 force = 0.01647068 0.01178801 -0.03027682 atom 6 type 2 force = -0.00188128 -0.05318103 -0.02534075 atom 7 type 2 force = -0.00166848 -0.05309088 -0.02294300 atom 8 type 2 force = 0.01009210 0.01122712 -0.02634656 atom 9 type 2 force = -0.00356999 0.04606264 0.02718699 atom 10 type 2 force = 0.00748214 -0.05351465 0.02851639 atom 11 type 2 force = 0.00709329 -0.05358540 0.02466240 atom 12 type 2 force = 0.00224055 0.04595593 0.02141462 atom 13 type 2 force = -0.02311309 -0.01074827 -0.01417374 atom 14 type 2 force = -0.00088804 -0.07131495 0.00173467 atom 15 type 2 force = 0.00008234 -0.07141553 0.00035051 atom 16 type 2 force = -0.02256069 -0.01098670 -0.01595691 atom 17 type 3 force = -0.01927496 0.02482271 -0.00611162 atom 18 type 3 force = -0.02102108 -0.01687319 -0.00867137 atom 19 type 3 force = -0.02069271 -0.01695413 -0.00864794 atom 20 type 3 force = -0.01920254 0.02486493 -0.00603540 atom 21 type 3 force = 0.01602107 0.02821409 0.00543388 atom 22 type 3 force = 0.01637631 -0.02116592 0.00685098 atom 23 type 3 force = 0.01591188 -0.02143342 0.00696955 atom 24 type 3 force = 0.01595140 0.02827609 0.00551530 atom 25 type 3 force = -0.00766657 0.00403491 -0.00309213 atom 26 type 3 force = -0.01455514 0.02300962 -0.03285491 atom 27 type 3 force = -0.01458488 0.02292077 -0.03295040 atom 28 type 3 force = -0.00769969 0.00400220 -0.00386835 atom 29 type 3 force = 0.01987764 -0.00477638 0.01431913 atom 30 type 3 force = 0.01465250 0.02133443 0.02834682 atom 31 type 3 force = 0.01457775 0.02130868 0.02845797 atom 32 type 3 force = 0.01986574 -0.00478669 0.01486255 Total force = 0.832950 Total SCF correction = 0.071001 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -4359.3605080439 Ry new trust radius = 0.4026839011 bohr new conv_thr = 0.0010000000 Ry ATOMIC_POSITIONS (angstrom) N 9.4823829009 9.8390292275 8.7635934612 N 9.7761248719 9.9923403335 7.7474366273 N 6.4122895230 9.8388953020 3.4336142178 N 6.7061617174 9.9927656489 2.4172565772 Co 5.2349829092 0.0062379441 4.1518101981 Co 11.1302954699 1.7590418101 4.1544222551 Co 14.2127990792 1.7590895171 9.4945470849 Co 8.3139975083 0.0059411372 9.4927459983 Co 9.6642828410 0.0243752976 1.1854117381 Co 3.7651073755 1.7588652673 1.1861152263 Co 6.8472916083 1.7588278264 6.5229317779 Co 12.7497486485 0.0243188330 6.5212131269 Co 7.4339890784 -0.0056877373 2.6619275793 Co 1.5407250681 1.7494457564 2.6703459483 Co 4.6236285702 1.7493925314 8.0084704841 Co 10.5166713961 -0.0058139128 7.9998409682 Se 11.6853471286 0.0131356137 2.5358938678 Se 5.7793991250 1.7782550941 2.5345393077 Se 8.8619628872 1.7782122627 7.8734087093 Se 14.7677764526 0.0131579563 7.8747912028 Se 3.2053699866 0.0149302551 2.8026034880 Se 9.1105819721 1.7759834781 2.8033533815 Se 12.1927272036 1.7758419202 8.1422731255 Se 6.2877231196 0.0149630610 8.1415035700 Se 7.4011810272 0.0021351806 5.0997157130 Se 13.3025597515 1.7993601666 5.0839659298 Se 16.3849340163 1.7993131498 10.4227723981 Se 10.4835534974 0.0021178722 10.4381619566 Se 7.4977207932 -0.0025275503 0.2450813576 Se 1.5899307669 1.7984736927 0.2525044925 Se 4.6722812122 1.7984600701 5.5914203104 Se 10.5801044943 -0.0025330050 5.5842259203 Writing output data file pwscf.J/pwscf.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000002 total cpu time spent up to now is 14611.9 secs Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.2 total cpu time spent up to now is 15241.0 secs total energy = -4359.25212943 Ry Harris-Foulkes estimate = -4359.94870175 Ry estimated scf accuracy < 1.50803835 Ry total magnetization = 13.48 Bohr mag/cell absolute magnetization = 14.49 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 4.5 total cpu time spent up to now is 15564.5 secs total energy = -4357.57459624 Ry Harris-Foulkes estimate = -4363.43919466 Ry estimated scf accuracy < 104.59359742 Ry total magnetization = 8.23 Bohr mag/cell absolute magnetization = 9.22 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 3.6 total cpu time spent up to now is 15887.4 secs total energy = -4359.56430295 Ry Harris-Foulkes estimate = -4360.08845148 Ry estimated scf accuracy < 8.47843774 Ry total magnetization = 11.25 Bohr mag/cell absolute magnetization = 12.37 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16112.7 secs total energy = -4359.76107490 Ry Harris-Foulkes estimate = -4359.86222018 Ry estimated scf accuracy < 1.06836306 Ry total magnetization = 11.71 Bohr mag/cell absolute magnetization = 12.75 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 1.2 total cpu time spent up to now is 16338.2 secs total energy = -4359.76540615 Ry Harris-Foulkes estimate = -4359.85906204 Ry estimated scf accuracy < 0.96209330 Ry total magnetization = 13.27 Bohr mag/cell absolute magnetization = 14.17 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16564.8 secs total energy = -4359.76527883 Ry Harris-Foulkes estimate = -4359.89240113 Ry estimated scf accuracy < 2.46125732 Ry total magnetization = 13.26 Bohr mag/cell absolute magnetization = 14.15 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16787.4 secs total energy = -4359.81837776 Ry Harris-Foulkes estimate = -4359.82693854 Ry estimated scf accuracy < 0.14049758 Ry total magnetization = 12.24 Bohr mag/cell absolute magnetization = 13.22 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 1.5 total cpu time spent up to now is 17017.2 secs total energy = -4359.79695456 Ry Harris-Foulkes estimate = -4359.84658313 Ry estimated scf accuracy < 1.09004343 Ry total magnetization = 12.26 Bohr mag/cell absolute magnetization = 13.23 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 1.2 total cpu time spent up to now is 17240.3 secs total energy = -4359.81660795 Ry Harris-Foulkes estimate = -4359.82113390 Ry estimated scf accuracy < 0.09196657 Ry total magnetization = 12.27 Bohr mag/cell absolute magnetization = 13.24 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 1.9 total cpu time spent up to now is 17471.4 secs total energy = -4359.81335401 Ry Harris-Foulkes estimate = -4359.82247183 Ry estimated scf accuracy < 0.15682888 Ry total magnetization = 12.37 Bohr mag/cell absolute magnetization = 13.35 Bohr mag/cell iteration # 11 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 2.0 total cpu time spent up to now is 17699.9 secs total energy = -4359.81610438 Ry Harris-Foulkes estimate = -4359.81880703 Ry estimated scf accuracy < 0.05465913 Ry total magnetization = 12.44 Bohr mag/cell absolute magnetization = 13.40 Bohr mag/cell iteration # 12 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 1.6 total cpu time spent up to now is 17926.4 secs total energy = -4359.80760044 Ry Harris-Foulkes estimate = -4359.82210702 Ry estimated scf accuracy < 0.21579491 Ry total magnetization = 12.30 Bohr mag/cell absolute magnetization = 13.28 Bohr mag/cell iteration # 13 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 2.4 total cpu time spent up to now is 18159.6 secs total energy = -4359.80607705 Ry Harris-Foulkes estimate = -4359.82518260 Ry estimated scf accuracy < 0.36144689 Ry total magnetization = 12.07 Bohr mag/cell absolute magnetization = 13.06 Bohr mag/cell iteration # 14 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 1.0 total cpu time spent up to now is 18383.9 secs total energy = -4359.81616139 Ry Harris-Foulkes estimate = -4359.81738311 Ry estimated scf accuracy < 0.01659580 Ry total magnetization = 12.27 Bohr mag/cell absolute magnetization = 13.24 Bohr mag/cell iteration # 15 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.19E-06, avg # of iterations = 5.4 total cpu time spent up to now is 18630.5 secs total energy = -4359.81514335 Ry Harris-Foulkes estimate = -4359.81763305 Ry estimated scf accuracy < 0.04752618 Ry total magnetization = 12.13 Bohr mag/cell absolute magnetization = 13.10 Bohr mag/cell iteration # 16 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.19E-06, avg # of iterations = 1.0 total cpu time spent up to now is 18855.6 secs total energy = -4359.81612065 Ry Harris-Foulkes estimate = -4359.81654743 Ry estimated scf accuracy < 0.00665779 Ry total magnetization = 12.13 Bohr mag/cell absolute magnetization = 13.10 Bohr mag/cell iteration # 17 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 4.4 total cpu time spent up to now is 19098.9 secs total energy = -4359.81602551 Ry Harris-Foulkes estimate = -4359.81670548 Ry estimated scf accuracy < 0.01671516 Ry total magnetization = 12.02 Bohr mag/cell absolute magnetization = 12.99 Bohr mag/cell iteration # 18 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 1.2 total cpu time spent up to now is 19324.8 secs total energy = -4359.81509019 Ry Harris-Foulkes estimate = -4359.81768573 Ry estimated scf accuracy < 0.05035706 Ry total magnetization = 12.10 Bohr mag/cell absolute magnetization = 13.06 Bohr mag/cell iteration # 19 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 1.0 total cpu time spent up to now is 19553.7 secs total energy = -4359.81627514 Ry Harris-Foulkes estimate = -4359.81649677 Ry estimated scf accuracy < 0.00644804 Ry total magnetization = 12.02 Bohr mag/cell absolute magnetization = 12.98 Bohr mag/cell iteration # 20 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 1.0 total cpu time spent up to now is 19779.4 secs total energy = -4359.81533181 Ry Harris-Foulkes estimate = -4359.81761279 Ry estimated scf accuracy < 0.04546861 Ry total magnetization = 12.13 Bohr mag/cell absolute magnetization = 13.08 Bohr mag/cell iteration # 21 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 3.9 total cpu time spent up to now is 20015.7 secs total energy = -4359.81611564 Ry Harris-Foulkes estimate = -4359.81672330 Ry estimated scf accuracy < 0.01288731 Ry total magnetization = 12.01 Bohr mag/cell absolute magnetization = 12.97 Bohr mag/cell iteration # 22 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 1.6 total cpu time spent up to now is 20246.2 secs total energy = -4359.81616253 Ry Harris-Foulkes estimate = -4359.81709792 Ry estimated scf accuracy < 0.01949871 Ry total magnetization = 12.00 Bohr mag/cell absolute magnetization = 12.96 Bohr mag/cell iteration # 23 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 1.0 total cpu time spent up to now is 20470.3 secs total energy = -4359.81604705 Ry Harris-Foulkes estimate = -4359.81710431 Ry estimated scf accuracy < 0.01816415 Ry total magnetization = 12.04 Bohr mag/cell absolute magnetization = 13.00 Bohr mag/cell iteration # 24 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 1.2 total cpu time spent up to now is 20697.9 secs total energy = -4359.81569620 Ry Harris-Foulkes estimate = -4359.81767466 Ry estimated scf accuracy < 0.03848595 Ry total magnetization = 11.85 Bohr mag/cell absolute magnetization = 12.82 Bohr mag/cell iteration # 25 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 1.0 total cpu time spent up to now is 20922.6 secs total energy = -4359.81640730 Ry Harris-Foulkes estimate = -4359.81682093 Ry estimated scf accuracy < 0.00622640 Ry total magnetization = 11.91 Bohr mag/cell absolute magnetization = 12.88 Bohr mag/cell iteration # 26 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 1.0 total cpu time spent up to now is 21148.4 secs total energy = -4359.81651947 Ry Harris-Foulkes estimate = -4359.81691170 Ry estimated scf accuracy < 0.00921149 Ry total magnetization = 11.97 Bohr mag/cell absolute magnetization = 12.93 Bohr mag/cell iteration # 27 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 1.0 total cpu time spent up to now is 21372.6 secs total energy = -4359.81651509 Ry Harris-Foulkes estimate = -4359.81700711 Ry estimated scf accuracy < 0.01034238 Ry total magnetization = 11.98 Bohr mag/cell absolute magnetization = 12.93 Bohr mag/cell iteration # 28 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 1.0 total cpu time spent up to now is 21594.8 secs total energy = -4359.81645996 Ry Harris-Foulkes estimate = -4359.81695991 Ry estimated scf accuracy < 0.00764284 Ry total magnetization = 11.94 Bohr mag/cell absolute magnetization = 12.90 Bohr mag/cell iteration # 29 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 1.0 total cpu time spent up to now is 21819.8 secs total energy = -4359.81658026 Ry Harris-Foulkes estimate = -4359.81690934 Ry estimated scf accuracy < 0.00634383 Ry total magnetization = 12.00 Bohr mag/cell absolute magnetization = 12.96 Bohr mag/cell iteration # 30 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 1.0 total cpu time spent up to now is 22042.7 secs total energy = -4359.81659941 Ry Harris-Foulkes estimate = -4359.81686634 Ry estimated scf accuracy < 0.00502432 Ry total magnetization = 11.94 Bohr mag/cell absolute magnetization = 12.90 Bohr mag/cell iteration # 31 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 1.0 total cpu time spent up to now is 22264.2 secs total energy = -4359.81588781 Ry Harris-Foulkes estimate = -4359.81775377 Ry estimated scf accuracy < 0.04471797 Ry total magnetization = 11.93 Bohr mag/cell absolute magnetization = 12.89 Bohr mag/cell iteration # 32 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 1.0 total cpu time spent up to now is 22488.4 secs total energy = -4359.81674883 Ry Harris-Foulkes estimate = -4359.81688536 Ry estimated scf accuracy < 0.00330314 Ry total magnetization = 11.92 Bohr mag/cell absolute magnetization = 12.88 Bohr mag/cell iteration # 33 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 22710.4 secs total energy = -4359.81682771 Ry Harris-Foulkes estimate = -4359.81685544 Ry estimated scf accuracy < 0.00154263 Ry total magnetization = 11.91 Bohr mag/cell absolute magnetization = 12.87 Bohr mag/cell iteration # 34 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 22937.4 secs total energy = -4359.81675730 Ry Harris-Foulkes estimate = -4359.81696962 Ry estimated scf accuracy < 0.00368551 Ry total magnetization = 11.85 Bohr mag/cell absolute magnetization = 12.81 Bohr mag/cell iteration # 35 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 23157.4 secs total energy = -4359.81675946 Ry Harris-Foulkes estimate = -4359.81690005 Ry estimated scf accuracy < 0.00182680 Ry total magnetization = 11.91 Bohr mag/cell absolute magnetization = 12.87 Bohr mag/cell iteration # 36 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.82E-07, avg # of iterations = 2.0 total cpu time spent up to now is 23388.3 secs total energy = -4359.81663661 Ry Harris-Foulkes estimate = -4359.81709835 Ry estimated scf accuracy < 0.01047592 Ry total magnetization = 11.93 Bohr mag/cell absolute magnetization = 12.89 Bohr mag/cell iteration # 37 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.82E-07, avg # of iterations = 1.5 total cpu time spent up to now is 23613.7 secs total energy = -4359.81676897 Ry Harris-Foulkes estimate = -4359.81694956 Ry estimated scf accuracy < 0.00340985 Ry total magnetization = 11.92 Bohr mag/cell absolute magnetization = 12.87 Bohr mag/cell iteration # 38 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 23835.1 secs total energy = -4359.81665414 Ry Harris-Foulkes estimate = -4359.81716760 Ry estimated scf accuracy < 0.01176626 Ry total magnetization = 11.92 Bohr mag/cell absolute magnetization = 12.88 Bohr mag/cell iteration # 39 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24061.7 secs total energy = -4359.81686119 Ry Harris-Foulkes estimate = -4359.81695659 Ry estimated scf accuracy < 0.00224516 Ry total magnetization = 11.88 Bohr mag/cell absolute magnetization = 12.84 Bohr mag/cell iteration # 40 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24282.6 secs total energy = -4359.81693912 Ry Harris-Foulkes estimate = -4359.81693973 Ry estimated scf accuracy < 0.00125909 Ry total magnetization = 11.87 Bohr mag/cell absolute magnetization = 12.83 Bohr mag/cell iteration # 41 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24509.0 secs total energy = -4359.81686148 Ry Harris-Foulkes estimate = -4359.81704109 Ry estimated scf accuracy < 0.00350775 Ry total magnetization = 11.83 Bohr mag/cell absolute magnetization = 12.79 Bohr mag/cell iteration # 42 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24730.4 secs total energy = -4359.81689452 Ry Harris-Foulkes estimate = -4359.81697025 Ry estimated scf accuracy < 0.00157314 Ry total magnetization = 11.87 Bohr mag/cell absolute magnetization = 12.83 Bohr mag/cell iteration # 43 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 2.6191 magn: 0.0030 constr: 0.0000 atom: 2 charge: 2.6269 magn: 0.0014 constr: 0.0000 atom: 3 charge: 2.6203 magn: 0.0027 constr: 0.0000 atom: 4 charge: 2.6280 magn: 0.0016 constr: 0.0000 atom: 5 charge: 14.8251 magn: 1.0511 constr: 0.0000 atom: 6 charge: 14.8253 magn: 1.0032 constr: 0.0000 atom: 7 charge: 14.8183 magn: 1.0058 constr: 0.0000 atom: 8 charge: 14.8326 magn: 1.0475 constr: 0.0000 atom: 9 charge: 14.8218 magn: 1.0907 constr: 0.0000 atom: 10 charge: 14.8169 magn: 1.0096 constr: 0.0000 atom: 11 charge: 14.8152 magn: 1.0117 constr: 0.0000 atom: 12 charge: 14.8129 magn: 1.0981 constr: 0.0000 atom: 13 charge: 14.8551 magn: 0.3240 constr: 0.0000 atom: 14 charge: 14.8241 magn: 0.9683 constr: 0.0000 atom: 15 charge: 14.8138 magn: 0.9692 constr: 0.0000 atom: 16 charge: 14.8589 magn: 0.3584 constr: 0.0000 atom: 17 charge: 3.2160 magn: 0.0003 constr: 0.0000 atom: 18 charge: 3.2129 magn: -0.0040 constr: 0.0000 atom: 19 charge: 3.2126 magn: -0.0035 constr: 0.0000 atom: 20 charge: 3.2159 magn: 0.0000 constr: 0.0000 atom: 21 charge: 3.2173 magn: -0.0003 constr: 0.0000 atom: 22 charge: 3.2112 magn: -0.0108 constr: 0.0000 atom: 23 charge: 3.2109 magn: -0.0109 constr: 0.0000 atom: 24 charge: 3.2173 magn: -0.0004 constr: 0.0000 atom: 25 charge: 3.2570 magn: 0.0002 constr: 0.0000 atom: 26 charge: 3.2467 magn: -0.0043 constr: 0.0000 atom: 27 charge: 3.2464 magn: -0.0041 constr: 0.0000 atom: 28 charge: 3.2563 magn: 0.0002 constr: 0.0000 atom: 29 charge: 3.2498 magn: -0.0058 constr: 0.0000 atom: 30 charge: 3.2431 magn: -0.0066 constr: 0.0000 atom: 31 charge: 3.2431 magn: -0.0066 constr: 0.0000 atom: 32 charge: 3.2496 magn: -0.0060 constr: 0.0000 total cpu time spent up to now is 24955.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 52029 PWs) bands (ev): -95.0978 -95.0939 -95.0754 -95.0716 -95.0404 -95.0401 -95.0395 -95.0348 -95.0189 -95.0076 -94.5651 -94.5382 -58.4577 -58.4538 -58.4491 -58.4400 -58.4223 -58.4191 -58.4085 -58.4047 -58.3972 -58.3932 -58.3670 -58.3653 -58.3634 -58.3610 -58.3543 -58.3511 -58.3395 -58.3364 -58.3061 -58.3055 -58.3049 -58.3006 -58.2999 -58.2993 -58.2940 -58.2885 -58.2698 -58.2596 -58.2327 -58.2219 -58.0098 -57.9857 -57.8701 -57.8438 -57.7626 -57.7352 -24.6041 -24.5961 -13.8084 -13.1757 -13.1627 -13.1110 -13.0892 -13.0126 -12.8120 -12.3548 -12.3407 -12.3205 -12.3187 -12.2500 -12.2285 -12.1262 -12.0326 -11.8665 -9.2062 -9.2031 -8.2838 -8.2774 -7.7127 -7.7072 -6.1442 -6.1340 -5.2559 -4.9470 -4.8984 -4.8242 -4.8167 -4.7598 -4.5760 -4.4059 -4.3777 -4.2640 -3.9689 -3.9016 -3.7793 -3.7661 -3.6989 -3.6951 -3.5546 -3.4902 -3.3131 -3.2982 -3.2151 -3.2039 -3.1808 -3.1637 -3.0486 -3.0377 -3.0007 -2.9667 -2.9145 -2.8197 -2.7801 -2.6884 -2.5730 -2.5696 -2.4679 -2.4248 -2.3705 -2.3261 -2.1416 -2.0913 -2.0500 -2.0364 -1.9917 -1.9050 -1.7501 -1.6781 -1.6550 -1.6332 -1.5952 -1.5096 -1.5019 -1.4450 -1.3791 -1.3313 -1.3159 -1.2335 -1.2260 -1.1909 -1.1854 -1.1436 -1.0874 -1.0586 -1.0530 -1.0268 -0.9975 -0.9939 -0.9686 -0.9605 -0.9195 -0.8966 -0.8765 -0.8658 -0.8626 -0.8082 -0.7571 -0.7215 -0.6705 -0.6522 -0.6353 -0.4965 -0.4060 -0.3112 -0.2689 -0.2472 -0.1318 -0.0812 -0.0600 -0.0389 0.0815 0.1273 0.2131 0.2442 0.2531 0.4340 0.4649 0.6424 0.7635 0.8339 0.9213 1.0179 1.1679 1.2860 1.3047 1.3356 1.4636 1.4959 1.5697 1.7639 2.6390 2.6796 2.8261 2.8379 3.2480 3.5411 3.6619 3.8039 3.9085 4.2329 k = 0.0000-0.4921 0.0000 ( 52004 PWs) bands (ev): -95.0978 -95.0939 -95.0754 -95.0716 -95.0404 -95.0401 -95.0395 -95.0348 -95.0189 -95.0076 -94.5651 -94.5382 -58.4577 -58.4538 -58.4491 -58.4400 -58.4223 -58.4192 -58.4085 -58.4047 -58.3972 -58.3932 -58.3670 -58.3653 -58.3634 -58.3610 -58.3543 -58.3511 -58.3395 -58.3364 -58.3061 -58.3055 -58.3049 -58.3006 -58.2999 -58.2993 -58.2940 -58.2885 -58.2698 -58.2596 -58.2327 -58.2219 -58.0098 -57.9857 -57.8701 -57.8438 -57.7626 -57.7352 -24.6041 -24.5961 -13.8084 -13.1757 -13.1627 -13.1110 -13.0892 -13.0126 -12.8120 -12.3548 -12.3407 -12.3205 -12.3187 -12.2500 -12.2285 -12.1262 -12.0326 -11.8665 -9.2062 -9.2031 -8.2838 -8.2774 -7.7128 -7.7072 -6.1442 -6.1340 -5.2559 -4.9470 -4.8984 -4.8242 -4.8167 -4.7598 -4.5760 -4.4059 -4.3777 -4.2640 -3.9689 -3.9016 -3.7793 -3.7661 -3.6989 -3.6951 -3.5546 -3.4902 -3.3131 -3.2982 -3.2151 -3.2039 -3.1808 -3.1637 -3.0486 -3.0377 -3.0007 -2.9667 -2.9145 -2.8197 -2.7802 -2.6884 -2.5730 -2.5696 -2.4679 -2.4247 -2.3705 -2.3261 -2.1417 -2.0912 -2.0500 -2.0364 -1.9917 -1.9049 -1.7501 -1.6781 -1.6550 -1.6332 -1.5952 -1.5096 -1.5019 -1.4449 -1.3791 -1.3313 -1.3159 -1.2335 -1.2260 -1.1909 -1.1854 -1.1436 -1.0875 -1.0586 -1.0530 -1.0268 -0.9975 -0.9939 -0.9686 -0.9605 -0.9196 -0.8967 -0.8765 -0.8658 -0.8627 -0.8082 -0.7571 -0.7215 -0.6706 -0.6523 -0.6353 -0.4966 -0.4060 -0.3112 -0.2689 -0.2472 -0.1319 -0.0812 -0.0599 -0.0389 0.0817 0.1276 0.2132 0.2441 0.2532 0.4348 0.4648 0.6431 0.7630 0.8347 0.9215 1.0190 1.1681 1.2866 1.3047 1.3356 1.4641 1.4967 1.5700 1.7639 2.6387 2.6792 2.8265 2.8393 3.3214 3.5467 3.6684 3.8283 3.8408 4.1111 k =-0.5000 0.0000 0.2887 ( 52074 PWs) bands (ev): -95.0978 -95.0939 -95.0754 -95.0716 -95.0404 -95.0401 -95.0395 -95.0348 -95.0189 -95.0076 -94.5651 -94.5382 -58.4577 -58.4538 -58.4491 -58.4400 -58.4223 -58.4192 -58.4085 -58.4047 -58.3972 -58.3932 -58.3670 -58.3653 -58.3634 -58.3610 -58.3543 -58.3511 -58.3395 -58.3364 -58.3061 -58.3055 -58.3049 -58.3006 -58.2999 -58.2993 -58.2940 -58.2885 -58.2698 -58.2596 -58.2327 -58.2219 -58.0098 -57.9857 -57.8701 -57.8438 -57.7626 -57.7353 -24.6041 -24.5961 -13.6036 -13.5914 -13.2805 -13.2456 -12.7937 -12.7808 -12.5379 -12.5270 -12.3860 -12.3675 -12.3118 -12.2845 -12.1924 -12.1879 -11.9785 -11.9548 -9.2065 -9.2032 -8.2833 -8.2767 -7.7128 -7.7076 -6.1395 -6.1297 -5.1862 -5.0343 -4.8155 -4.7667 -4.6828 -4.5206 -4.4867 -4.4444 -4.2723 -4.2424 -4.0914 -4.0676 -3.8161 -3.8017 -3.7357 -3.6866 -3.6339 -3.6000 -3.5764 -3.5738 -3.4766 -3.4032 -3.2135 -3.1760 -3.0704 -3.0285 -2.9251 -2.8821 -2.8429 -2.8423 -2.8351 -2.7775 -2.4390 -2.4121 -2.2815 -2.2616 -2.2608 -2.1508 -2.1353 -2.1035 -2.0774 -2.0147 -1.9365 -1.9214 -1.8134 -1.7810 -1.7311 -1.7184 -1.5026 -1.4661 -1.4227 -1.3839 -1.3590 -1.3070 -1.3023 -1.2819 -1.2209 -1.2177 -1.1931 -1.1589 -1.1571 -1.1162 -1.0817 -1.0627 -1.0418 -0.9829 -0.9689 -0.9620 -0.8736 -0.8689 -0.8540 -0.8406 -0.7513 -0.7355 -0.7178 -0.7066 -0.6263 -0.6225 -0.5424 -0.5039 -0.4219 -0.3417 -0.3326 -0.2765 -0.1497 -0.0991 -0.0495 -0.0113 0.2080 0.2719 0.4079 0.4564 0.5473 0.6015 0.6343 0.6481 0.7458 0.8069 0.8194 0.8247 0.9241 1.1214 1.1634 1.2334 1.2617 1.3050 1.3982 1.4076 2.6560 2.6720 2.7685 2.7750 3.7471 3.7613 3.7855 3.8698 3.9090 4.1872 k =-0.5000-0.4921 0.2887 ( 52084 PWs) bands (ev): -95.0978 -95.0939 -95.0754 -95.0716 -95.0404 -95.0401 -95.0395 -95.0348 -95.0189 -95.0076 -94.5651 -94.5382 -58.4577 -58.4538 -58.4491 -58.4400 -58.4223 -58.4192 -58.4085 -58.4047 -58.3972 -58.3932 -58.3670 -58.3653 -58.3634 -58.3610 -58.3543 -58.3511 -58.3395 -58.3364 -58.3061 -58.3055 -58.3049 -58.3006 -58.2999 -58.2993 -58.2940 -58.2885 -58.2698 -58.2596 -58.2327 -58.2219 -58.0098 -57.9857 -57.8701 -57.8438 -57.7626 -57.7353 -24.6041 -24.5961 -13.6036 -13.5914 -13.2805 -13.2456 -12.7937 -12.7808 -12.5379 -12.5270 -12.3860 -12.3675 -12.3118 -12.2845 -12.1924 -12.1879 -11.9785 -11.9548 -9.2065 -9.2032 -8.2833 -8.2767 -7.7128 -7.7076 -6.1396 -6.1297 -5.1862 -5.0343 -4.8155 -4.7667 -4.6828 -4.5206 -4.4867 -4.4444 -4.2723 -4.2424 -4.0914 -4.0676 -3.8161 -3.8017 -3.7357 -3.6867 -3.6339 -3.6000 -3.5764 -3.5738 -3.4766 -3.4032 -3.2135 -3.1760 -3.0704 -3.0285 -2.9251 -2.8821 -2.8429 -2.8423 -2.8351 -2.7775 -2.4390 -2.4122 -2.2815 -2.2616 -2.2608 -2.1508 -2.1353 -2.1035 -2.0774 -2.0147 -1.9365 -1.9215 -1.8134 -1.7810 -1.7311 -1.7184 -1.5025 -1.4661 -1.4227 -1.3839 -1.3590 -1.3070 -1.3023 -1.2818 -1.2208 -1.2177 -1.1931 -1.1589 -1.1571 -1.1162 -1.0817 -1.0627 -1.0418 -0.9829 -0.9688 -0.9620 -0.8736 -0.8690 -0.8541 -0.8408 -0.7514 -0.7355 -0.7179 -0.7067 -0.6263 -0.6225 -0.5424 -0.5040 -0.4218 -0.3417 -0.3326 -0.2765 -0.1497 -0.0990 -0.0494 -0.0115 0.2081 0.2720 0.4080 0.4567 0.5473 0.6015 0.6342 0.6481 0.7462 0.8080 0.8197 0.8248 0.9256 1.1229 1.1639 1.2334 1.2616 1.3053 1.3986 1.4091 2.6580 2.6707 2.7715 2.7751 3.7515 3.7866 3.8087 3.9148 3.9705 4.0559 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 52029 PWs) bands (ev): -94.0916 -94.0749 -93.7556 -93.7504 -93.7355 -93.7320 -93.7312 -93.7300 -93.7057 -93.7014 -93.6802 -93.6725 -57.5800 -57.5656 -57.4165 -57.3993 -57.2844 -57.2677 -57.2477 -57.2433 -57.2260 -57.2232 -57.2196 -57.2159 -57.2033 -57.1994 -57.1741 -57.1663 -57.0955 -57.0908 -57.0552 -57.0524 -57.0453 -57.0428 -57.0250 -57.0202 -56.9916 -56.9850 -56.9669 -56.9619 -56.9563 -56.9519 -56.9509 -56.9486 -56.9382 -56.9350 -56.9143 -56.9069 -24.5990 -24.5912 -13.8045 -13.1748 -13.1608 -13.1093 -13.0874 -13.0132 -12.8075 -12.3529 -12.3403 -12.3156 -12.3146 -12.2437 -12.2220 -12.1186 -12.0285 -11.8661 -9.1956 -9.1921 -8.2644 -8.2585 -7.7019 -7.6965 -6.1295 -6.1209 -5.1528 -4.8682 -4.7958 -4.7456 -4.7305 -4.6669 -4.5105 -4.2749 -4.2633 -4.0965 -3.9108 -3.6986 -3.6342 -3.5980 -3.5563 -3.5366 -3.2649 -3.2537 -3.0380 -2.9628 -2.9266 -2.9231 -2.9126 -2.8895 -2.7493 -2.7418 -2.6744 -2.6262 -2.6145 -2.4695 -2.4003 -2.3473 -2.2092 -2.2057 -2.1139 -2.0842 -2.0523 -2.0048 -1.6970 -1.6736 -1.6344 -1.5327 -1.4186 -1.1857 -1.1679 -1.0227 -0.9636 -0.8437 -0.8301 -0.7341 -0.7328 -0.6670 -0.6035 -0.5352 -0.5172 -0.4884 -0.4529 -0.3360 -0.2830 -0.2727 -0.2672 -0.2343 -0.2136 -0.1753 -0.1751 -0.1369 -0.1175 -0.0848 -0.0716 -0.0670 -0.0499 -0.0353 0.0165 0.0398 0.0456 0.0573 0.1202 0.1516 0.1759 0.2558 0.2710 0.3245 0.3344 0.4059 0.4719 0.6878 0.7326 0.7483 0.7779 0.8291 0.8593 0.8966 0.9283 1.0247 1.0910 1.2401 1.3218 1.4263 1.4615 1.5516 1.6263 1.6445 1.6696 1.7543 1.8193 1.9514 2.0012 2.2187 2.7257 2.7800 2.9460 2.9565 3.5026 3.8339 3.9351 4.0166 4.1250 4.4393 k = 0.0000-0.4921 0.0000 ( 52004 PWs) bands (ev): -94.0916 -94.0749 -93.7556 -93.7504 -93.7355 -93.7320 -93.7312 -93.7300 -93.7057 -93.7014 -93.6802 -93.6725 -57.5800 -57.5656 -57.4164 -57.3993 -57.2844 -57.2677 -57.2477 -57.2433 -57.2260 -57.2232 -57.2196 -57.2159 -57.2033 -57.1994 -57.1741 -57.1663 -57.0955 -57.0908 -57.0552 -57.0524 -57.0453 -57.0428 -57.0250 -57.0202 -56.9916 -56.9850 -56.9669 -56.9619 -56.9563 -56.9519 -56.9509 -56.9486 -56.9382 -56.9350 -56.9143 -56.9069 -24.5990 -24.5912 -13.8045 -13.1748 -13.1608 -13.1093 -13.0874 -13.0132 -12.8075 -12.3529 -12.3403 -12.3156 -12.3146 -12.2437 -12.2220 -12.1186 -12.0285 -11.8661 -9.1956 -9.1921 -8.2644 -8.2585 -7.7019 -7.6965 -6.1295 -6.1209 -5.1528 -4.8682 -4.7959 -4.7456 -4.7305 -4.6669 -4.5105 -4.2749 -4.2633 -4.0966 -3.9108 -3.6986 -3.6342 -3.5980 -3.5563 -3.5366 -3.2649 -3.2537 -3.0380 -2.9628 -2.9266 -2.9231 -2.9126 -2.8895 -2.7494 -2.7418 -2.6744 -2.6262 -2.6145 -2.4695 -2.4003 -2.3473 -2.2092 -2.2057 -2.1139 -2.0842 -2.0522 -2.0048 -1.6970 -1.6736 -1.6344 -1.5327 -1.4186 -1.1857 -1.1679 -1.0227 -0.9636 -0.8437 -0.8301 -0.7340 -0.7327 -0.6670 -0.6035 -0.5351 -0.5172 -0.4884 -0.4529 -0.3359 -0.2832 -0.2728 -0.2672 -0.2344 -0.2136 -0.1753 -0.1751 -0.1370 -0.1175 -0.0848 -0.0717 -0.0670 -0.0498 -0.0354 0.0164 0.0399 0.0454 0.0572 0.1201 0.1517 0.1759 0.2558 0.2710 0.3243 0.3344 0.4060 0.4718 0.6877 0.7326 0.7484 0.7779 0.8303 0.8593 0.8966 0.9283 1.0257 1.0908 1.2408 1.3226 1.4261 1.4616 1.5533 1.6270 1.6446 1.6707 1.7544 1.8199 1.9523 2.0013 2.2188 2.7249 2.7796 2.9463 2.9594 3.6048 3.8407 3.9453 3.9708 4.0447 4.3042 k =-0.5000 0.0000 0.2887 ( 52074 PWs) bands (ev): -94.0916 -94.0749 -93.7556 -93.7504 -93.7355 -93.7320 -93.7312 -93.7300 -93.7057 -93.7014 -93.6802 -93.6725 -57.5800 -57.5656 -57.4165 -57.3993 -57.2844 -57.2677 -57.2477 -57.2433 -57.2260 -57.2232 -57.2196 -57.2159 -57.2033 -57.1994 -57.1741 -57.1663 -57.0955 -57.0908 -57.0552 -57.0524 -57.0453 -57.0428 -57.0250 -57.0202 -56.9916 -56.9850 -56.9669 -56.9619 -56.9563 -56.9519 -56.9509 -56.9486 -56.9382 -56.9350 -56.9143 -56.9069 -24.5990 -24.5912 -13.5989 -13.5891 -13.2779 -13.2467 -12.7928 -12.7796 -12.5335 -12.5222 -12.3834 -12.3633 -12.3092 -12.2794 -12.1906 -12.1880 -11.9703 -11.9485 -9.1959 -9.1923 -8.2639 -8.2577 -7.7019 -7.6968 -6.1256 -6.1164 -5.0861 -4.9550 -4.6889 -4.6588 -4.5795 -4.4319 -4.3834 -4.3517 -4.1566 -4.1343 -3.9952 -3.9796 -3.6652 -3.6383 -3.5569 -3.5210 -3.4379 -3.4167 -3.3385 -3.3308 -3.1733 -3.1529 -2.8862 -2.8735 -2.8457 -2.8014 -2.5775 -2.5612 -2.5192 -2.5117 -2.4770 -2.4681 -1.9522 -1.9276 -1.8177 -1.7967 -1.7270 -1.6580 -1.6071 -1.5812 -1.5199 -1.4603 -1.4519 -1.4134 -1.1689 -1.1182 -1.0336 -1.0205 -0.8088 -0.7504 -0.7319 -0.7135 -0.5428 -0.5285 -0.4495 -0.4389 -0.4292 -0.4154 -0.3841 -0.3099 -0.2648 -0.2350 -0.1997 -0.1972 -0.1624 -0.1559 -0.1343 -0.1064 -0.0841 -0.0475 -0.0450 -0.0239 0.0001 0.0361 0.0398 0.0564 0.1511 0.1678 0.2139 0.2517 0.3977 0.4162 0.4258 0.4651 0.4765 0.5084 0.5790 0.6631 0.8934 0.9255 0.9801 1.0589 1.0602 1.0782 1.1526 1.2131 1.2376 1.3587 1.3638 1.3875 1.4186 1.5589 1.6828 1.7145 1.7799 1.8001 1.8963 1.9070 2.7550 2.7701 2.8612 2.8887 4.0125 4.0267 4.0517 4.0844 4.1817 4.3952 k =-0.5000-0.4921 0.2887 ( 52084 PWs) bands (ev): -94.0916 -94.0749 -93.7556 -93.7504 -93.7355 -93.7320 -93.7312 -93.7300 -93.7057 -93.7014 -93.6802 -93.6725 -57.5800 -57.5656 -57.4165 -57.3993 -57.2844 -57.2677 -57.2477 -57.2433 -57.2260 -57.2232 -57.2196 -57.2159 -57.2033 -57.1994 -57.1741 -57.1663 -57.0955 -57.0908 -57.0552 -57.0524 -57.0453 -57.0428 -57.0250 -57.0202 -56.9916 -56.9850 -56.9669 -56.9619 -56.9563 -56.9519 -56.9509 -56.9486 -56.9382 -56.9350 -56.9143 -56.9069 -24.5990 -24.5912 -13.5989 -13.5891 -13.2779 -13.2467 -12.7928 -12.7796 -12.5335 -12.5222 -12.3834 -12.3633 -12.3092 -12.2794 -12.1906 -12.1880 -11.9703 -11.9485 -9.1959 -9.1923 -8.2639 -8.2577 -7.7019 -7.6968 -6.1256 -6.1164 -5.0861 -4.9550 -4.6889 -4.6588 -4.5795 -4.4319 -4.3834 -4.3517 -4.1566 -4.1343 -3.9952 -3.9796 -3.6652 -3.6384 -3.5569 -3.5210 -3.4379 -3.4167 -3.3385 -3.3308 -3.1733 -3.1529 -2.8863 -2.8735 -2.8457 -2.8014 -2.5774 -2.5611 -2.5192 -2.5117 -2.4770 -2.4681 -1.9522 -1.9276 -1.8178 -1.7967 -1.7270 -1.6580 -1.6071 -1.5812 -1.5199 -1.4603 -1.4519 -1.4134 -1.1689 -1.1181 -1.0336 -1.0205 -0.8088 -0.7504 -0.7318 -0.7134 -0.5427 -0.5285 -0.4494 -0.4389 -0.4294 -0.4154 -0.3841 -0.3099 -0.2648 -0.2349 -0.1997 -0.1972 -0.1624 -0.1559 -0.1343 -0.1064 -0.0841 -0.0475 -0.0451 -0.0239 -0.0000 0.0360 0.0396 0.0562 0.1511 0.1678 0.2139 0.2516 0.3976 0.4163 0.4258 0.4651 0.4765 0.5085 0.5790 0.6629 0.8934 0.9255 0.9803 1.0598 1.0607 1.0782 1.1527 1.2132 1.2377 1.3603 1.3638 1.3879 1.4208 1.5613 1.6835 1.7153 1.7800 1.8002 1.8963 1.9081 2.7568 2.7689 2.8660 2.8883 4.0336 4.0547 4.0816 4.1892 4.1994 4.2123 the Fermi energy is 0.3936 ev ! total energy = -4359.81719802 Ry Harris-Foulkes estimate = -4359.81694609 Ry estimated scf accuracy < 0.00070018 Ry The total energy is the sum of the following terms: one-electron contribution = -8251.08230021 Ry hartree contribution = 4158.70282870 Ry xc contribution = -887.13403908 Ry ewald contribution = 620.31083057 Ry smearing contrib. (-TS) = -0.61451799 Ry total magnetization = 11.88 Bohr mag/cell absolute magnetization = 12.83 Bohr mag/cell convergence has been achieved in 43 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.11868633 -0.07327352 0.32903946 atom 2 type 1 force = 0.10835170 0.04209185 -0.33511750 atom 3 type 1 force = -0.11833671 -0.07388281 0.32693351 atom 4 type 1 force = 0.10796515 0.04230311 -0.33339823 atom 5 type 2 force = -0.00275318 0.05111179 -0.01212786 atom 6 type 2 force = -0.00333201 -0.04988745 -0.02037582 atom 7 type 2 force = -0.00127597 -0.04915827 -0.02547892 atom 8 type 2 force = -0.00368104 0.05119624 -0.01470630 atom 9 type 2 force = -0.00163863 0.04876723 0.02066607 atom 10 type 2 force = 0.00678009 -0.04679411 0.02522022 atom 11 type 2 force = 0.00110014 -0.04682342 0.02544157 atom 12 type 2 force = 0.00214192 0.04788600 0.02363775 atom 13 type 2 force = -0.00069057 0.06433018 -0.00336171 atom 14 type 2 force = 0.00427892 -0.06470397 -0.00163340 atom 15 type 2 force = 0.00123115 -0.06434852 -0.00326088 atom 16 type 2 force = 0.00496298 0.06440495 -0.00578316 atom 17 type 3 force = -0.01827544 0.01984413 -0.00811688 atom 18 type 3 force = -0.01626240 -0.01931915 -0.00893378 atom 19 type 3 force = -0.01635883 -0.01960477 -0.00871596 atom 20 type 3 force = -0.01812039 0.01975910 -0.00803530 atom 21 type 3 force = 0.01585328 0.02036833 0.00768106 atom 22 type 3 force = 0.01173571 -0.02435057 0.00676292 atom 23 type 3 force = 0.01151263 -0.02443697 0.00670321 atom 24 type 3 force = 0.01615683 0.02025984 0.00797741 atom 25 type 3 force = -0.00409634 0.00273181 -0.01008843 atom 26 type 3 force = -0.01349736 0.02097020 -0.03096671 atom 27 type 3 force = -0.01335575 0.02043628 -0.03010833 atom 28 type 3 force = -0.00491520 0.00256491 -0.01047841 atom 29 type 3 force = 0.01758347 -0.00897222 0.01788095 atom 30 type 3 force = 0.01399757 0.01757978 0.02794093 atom 31 type 3 force = 0.01388670 0.01759371 0.02744408 atom 32 type 3 force = 0.01773790 -0.00864369 0.01735844 Total force = 0.746663 Total SCF correction = 0.052210 number of scf cycles = 2 number of bfgs steps = 1 energy old = -4359.3605080439 Ry energy new = -4359.8171980169 Ry CASE: energy _new < energy _old new trust radius = 0.1733998869 bohr new conv_thr = 0.0003351175 Ry ATOMIC_POSITIONS (angstrom) N 9.4498451417 9.8203570353 8.8473335756 N 9.8055795933 10.0045580497 7.6623285372 N 6.3798500392 9.8200289201 3.5167199072 N 6.7355029810 10.0050798075 2.3326539606 Co 5.2348216090 0.0221442275 4.1469186290 Co 11.1292132843 1.7418220521 4.1472419133 Co 14.2123461157 1.7420935133 9.4859239743 Co 8.3132968039 0.0218501053 9.4872359847 Co 9.6636431033 0.0409675128 1.1927547526 Co 3.7674580185 1.7425656042 1.1948868640 Co 6.8479120709 1.7425164391 6.5316135249 Co 12.7504862388 0.0406407292 6.5292183774 Co 7.4328408808 0.0132919218 2.6603366248 Co 1.5419804610 1.7270166395 2.6699234732 Co 4.6240035143 1.7270666071 8.0075005093 Co 10.5172520606 0.0131786207 7.9974466475 Se 11.6790473745 0.0201344136 2.5331954681 Se 5.7736359672 1.7717379731 2.5314902660 Se 8.8561839755 1.7716056426 7.8704263664 Se 14.7615264412 0.0201328054 7.8721205252 Se 3.2108063630 0.0222251627 2.8051427877 Se 9.1147899930 1.7677731898 2.8056731800 Se 12.1968490098 1.7675946769 8.1445797214 Se 6.2932482856 0.0222277442 8.1441356291 Se 7.3996329163 0.0031237753 5.0965450129 Se 13.2978940621 1.8066251256 5.0732834364 Se 16.3803098593 1.8064133452 10.4123451069 Se 10.4817568863 0.0030547630 10.4348419901 Se 7.5038361954 -0.0054298249 0.2510605442 Se 1.5947513937 1.8046472146 0.2620904222 Se 4.6770653364 1.8046367493 5.6008607959 Se 10.5862660244 -0.0053365415 5.5900694919 Writing output data file pwscf.J/pwscf.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000002 total cpu time spent up to now is 25107.6 secs Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.6 total cpu time spent up to now is 25684.5 secs total energy = -4359.47449246 Ry Harris-Foulkes estimate = -4359.84783059 Ry estimated scf accuracy < 0.84444885 Ry total magnetization = 11.67 Bohr mag/cell absolute magnetization = 12.67 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 3.0 total cpu time spent up to now is 25993.1 secs total energy = -4358.28380147 Ry Harris-Foulkes estimate = -4361.62628142 Ry estimated scf accuracy < 58.46390285 Ry total magnetization = 10.02 Bohr mag/cell absolute magnetization = 11.28 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 3.0 total cpu time spent up to now is 26298.1 secs total energy = -4359.58072142 Ry Harris-Foulkes estimate = -4360.10187005 Ry estimated scf accuracy < 8.26907346 Ry total magnetization = 10.09 Bohr mag/cell absolute magnetization = 11.24 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26524.8 secs total energy = -4359.75937940 Ry Harris-Foulkes estimate = -4359.83308351 Ry estimated scf accuracy < 0.87318251 Ry total magnetization = 10.27 Bohr mag/cell absolute magnetization = 11.39 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 1.0 total cpu time spent up to now is 26748.6 secs total energy = -4359.78085755 Ry Harris-Foulkes estimate = -4359.81548296 Ry estimated scf accuracy < 0.50547202 Ry total magnetization = 10.99 Bohr mag/cell absolute magnetization = 12.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 26968.0 secs total energy = -4359.79198155 Ry Harris-Foulkes estimate = -4359.81223306 Ry estimated scf accuracy < 0.28855811 Ry total magnetization = 11.39 Bohr mag/cell absolute magnetization = 12.40 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.02E-05, avg # of iterations = 1.0 total cpu time spent up to now is 27194.3 secs total energy = -4359.79765922 Ry Harris-Foulkes estimate = -4359.80287336 Ry estimated scf accuracy < 0.03536645 Ry total magnetization = 10.87 Bohr mag/cell absolute magnetization = 11.91 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.8 total cpu time spent up to now is 27434.4 secs total energy = -4359.78485333 Ry Harris-Foulkes estimate = -4359.81698036 Ry estimated scf accuracy < 0.63603975 Ry total magnetization = 10.92 Bohr mag/cell absolute magnetization = 11.97 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.0 total cpu time spent up to now is 27670.4 secs total energy = -4359.80097585 Ry Harris-Foulkes estimate = -4359.80218190 Ry estimated scf accuracy < 0.02235179 Ry total magnetization = 10.85 Bohr mag/cell absolute magnetization = 11.89 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 27891.1 secs total energy = -4359.80065134 Ry Harris-Foulkes estimate = -4359.80319586 Ry estimated scf accuracy < 0.05921893 Ry total magnetization = 10.81 Bohr mag/cell absolute magnetization = 11.84 Bohr mag/cell iteration # 11 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 28109.9 secs total energy = -4359.80183369 Ry Harris-Foulkes estimate = -4359.80203228 Ry estimated scf accuracy < 0.00923348 Ry total magnetization = 10.76 Bohr mag/cell absolute magnetization = 11.79 Bohr mag/cell iteration # 12 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 2.4 total cpu time spent up to now is 28337.8 secs total energy = -4359.80089280 Ry Harris-Foulkes estimate = -4359.80277496 Ry estimated scf accuracy < 0.03789845 Ry total magnetization = 10.66 Bohr mag/cell absolute magnetization = 11.69 Bohr mag/cell iteration # 13 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 1.0 total cpu time spent up to now is 28557.1 secs total energy = -4359.80116976 Ry Harris-Foulkes estimate = -4359.80238316 Ry estimated scf accuracy < 0.02316775 Ry total magnetization = 10.66 Bohr mag/cell absolute magnetization = 11.68 Bohr mag/cell iteration # 14 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 1.0 total cpu time spent up to now is 28779.8 secs total energy = -4359.80067507 Ry Harris-Foulkes estimate = -4359.80280625 Ry estimated scf accuracy < 0.03780314 Ry total magnetization = 10.74 Bohr mag/cell absolute magnetization = 11.76 Bohr mag/cell iteration # 15 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 1.5 total cpu time spent up to now is 29002.5 secs total energy = -4359.80097004 Ry Harris-Foulkes estimate = -4359.80307469 Ry estimated scf accuracy < 0.03846631 Ry total magnetization = 10.47 Bohr mag/cell absolute magnetization = 11.50 Bohr mag/cell iteration # 16 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 1.0 total cpu time spent up to now is 29221.2 secs total energy = -4359.80159697 Ry Harris-Foulkes estimate = -4359.80242080 Ry estimated scf accuracy < 0.01335104 Ry total magnetization = 10.45 Bohr mag/cell absolute magnetization = 11.48 Bohr mag/cell iteration # 17 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 1.0 total cpu time spent up to now is 29440.8 secs total energy = -4359.80190278 Ry Harris-Foulkes estimate = -4359.80208762 Ry estimated scf accuracy < 0.00220286 Ry total magnetization = 10.51 Bohr mag/cell absolute magnetization = 11.53 Bohr mag/cell iteration # 18 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 29659.9 secs total energy = -4359.80154392 Ry Harris-Foulkes estimate = -4359.80226849 Ry estimated scf accuracy < 0.01138979 Ry total magnetization = 10.48 Bohr mag/cell absolute magnetization = 11.50 Bohr mag/cell iteration # 19 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.88E-07, avg # of iterations = 1.2 total cpu time spent up to now is 29880.4 secs total energy = -4359.80192740 Ry Harris-Foulkes estimate = -4359.80221110 Ry estimated scf accuracy < 0.00461125 Ry total magnetization = 10.28 Bohr mag/cell absolute magnetization = 11.32 Bohr mag/cell iteration # 20 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 30101.8 secs total energy = -4359.80157498 Ry Harris-Foulkes estimate = -4359.80235034 Ry estimated scf accuracy < 0.01172594 Ry total magnetization = 10.29 Bohr mag/cell absolute magnetization = 11.33 Bohr mag/cell iteration # 21 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 30321.2 secs total energy = -4359.80183831 Ry Harris-Foulkes estimate = -4359.80209712 Ry estimated scf accuracy < 0.00588921 Ry total magnetization = 10.39 Bohr mag/cell absolute magnetization = 11.41 Bohr mag/cell iteration # 22 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 30543.2 secs total energy = -4359.80189455 Ry Harris-Foulkes estimate = -4359.80205672 Ry estimated scf accuracy < 0.00335229 Ry total magnetization = 10.33 Bohr mag/cell absolute magnetization = 11.36 Bohr mag/cell iteration # 23 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 30762.4 secs total energy = -4359.80190624 Ry Harris-Foulkes estimate = -4359.80202664 Ry estimated scf accuracy < 0.00206993 Ry total magnetization = 10.33 Bohr mag/cell absolute magnetization = 11.37 Bohr mag/cell iteration # 24 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.47E-07, avg # of iterations = 1.0 total cpu time spent up to now is 30989.7 secs total energy = -4359.80130763 Ry Harris-Foulkes estimate = -4359.80211058 Ry estimated scf accuracy < 0.00638383 Ry total magnetization = 10.31 Bohr mag/cell absolute magnetization = 11.35 Bohr mag/cell iteration # 25 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.47E-07, avg # of iterations = 3.0 total cpu time spent up to now is 31218.6 secs total energy = -4359.80192120 Ry Harris-Foulkes estimate = -4359.80203803 Ry estimated scf accuracy < 0.00112351 Ry total magnetization = 10.08 Bohr mag/cell absolute magnetization = 11.27 Bohr mag/cell iteration # 26 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 31439.6 secs total energy = -4359.80186105 Ry Harris-Foulkes estimate = -4359.80202223 Ry estimated scf accuracy < 0.00107404 Ry total magnetization = 10.16 Bohr mag/cell absolute magnetization = 11.29 Bohr mag/cell iteration # 27 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.36E-07, avg # of iterations = 1.8 total cpu time spent up to now is 31664.6 secs total energy = -4359.80164705 Ry Harris-Foulkes estimate = -4359.80214375 Ry estimated scf accuracy < 0.00811109 Ry total magnetization = 10.17 Bohr mag/cell absolute magnetization = 11.27 Bohr mag/cell iteration # 28 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.36E-07, avg # of iterations = 2.0 total cpu time spent up to now is 31893.0 secs total energy = -4359.80177820 Ry Harris-Foulkes estimate = -4359.80217963 Ry estimated scf accuracy < 0.00828218 Ry total magnetization = 10.09 Bohr mag/cell absolute magnetization = 11.31 Bohr mag/cell iteration # 29 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.36E-07, avg # of iterations = 1.0 total cpu time spent up to now is 32116.8 secs total energy = -4359.80195166 Ry Harris-Foulkes estimate = -4359.80201194 Ry estimated scf accuracy < 0.00107326 Ry total magnetization = 10.07 Bohr mag/cell absolute magnetization = 11.31 Bohr mag/cell iteration # 30 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 32334.4 secs total energy = -4359.80206213 Ry Harris-Foulkes estimate = -4359.80206699 Ry estimated scf accuracy < 0.00042229 Ry total magnetization = 9.98 Bohr mag/cell absolute magnetization = 11.37 Bohr mag/cell iteration # 31 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 32556.9 secs total energy = -4359.80187584 Ry Harris-Foulkes estimate = -4359.80208143 Ry estimated scf accuracy < 0.00055806 Ry total magnetization = 9.95 Bohr mag/cell absolute magnetization = 11.37 Bohr mag/cell iteration # 32 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.5 total cpu time spent up to now is 32783.8 secs total energy = -4359.80190536 Ry Harris-Foulkes estimate = -4359.80208453 Ry estimated scf accuracy < 0.00419298 Ry total magnetization = 10.06 Bohr mag/cell absolute magnetization = 11.31 Bohr mag/cell iteration # 33 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.5 total cpu time spent up to now is 33005.0 secs total energy = -4359.80196252 Ry Harris-Foulkes estimate = -4359.80205459 Ry estimated scf accuracy < 0.00172719 Ry total magnetization = 10.00 Bohr mag/cell absolute magnetization = 11.32 Bohr mag/cell iteration # 34 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.2 total cpu time spent up to now is 33235.3 secs total energy = -4359.80208908 Ry Harris-Foulkes estimate = -4359.80211064 Ry estimated scf accuracy < 0.00109983 Ry total magnetization = 9.93 Bohr mag/cell absolute magnetization = 11.41 Bohr mag/cell iteration # 35 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.1 total cpu time spent up to now is 33455.8 secs total energy = -4359.80206835 Ry Harris-Foulkes estimate = -4359.80214761 Ry estimated scf accuracy < 0.00093315 Ry total magnetization = 9.89 Bohr mag/cell absolute magnetization = 11.47 Bohr mag/cell iteration # 36 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 33679.8 secs total energy = -4359.80207711 Ry Harris-Foulkes estimate = -4359.80212573 Ry estimated scf accuracy < 0.00099807 Ry total magnetization = 9.91 Bohr mag/cell absolute magnetization = 11.42 Bohr mag/cell iteration # 37 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 33897.3 secs total energy = -4359.80210819 Ry Harris-Foulkes estimate = -4359.80211610 Ry estimated scf accuracy < 0.00053067 Ry total magnetization = 9.91 Bohr mag/cell absolute magnetization = 11.43 Bohr mag/cell iteration # 38 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 34117.6 secs total energy = -4359.80206537 Ry Harris-Foulkes estimate = -4359.80216924 Ry estimated scf accuracy < 0.00216470 Ry total magnetization = 9.91 Bohr mag/cell absolute magnetization = 11.46 Bohr mag/cell iteration # 39 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 34338.8 secs total energy = -4359.80210232 Ry Harris-Foulkes estimate = -4359.80213927 Ry estimated scf accuracy < 0.00126281 Ry total magnetization = 9.90 Bohr mag/cell absolute magnetization = 11.44 Bohr mag/cell iteration # 40 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 34557.4 secs total energy = -4359.80212941 Ry Harris-Foulkes estimate = -4359.80215571 Ry estimated scf accuracy < 0.00081053 Ry total magnetization = 9.92 Bohr mag/cell absolute magnetization = 11.49 Bohr mag/cell iteration # 41 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 34780.2 secs total energy = -4359.80213481 Ry Harris-Foulkes estimate = -4359.80219034 Ry estimated scf accuracy < 0.00170351 Ry total magnetization = 9.88 Bohr mag/cell absolute magnetization = 11.50 Bohr mag/cell iteration # 42 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.5 total cpu time spent up to now is 35000.6 secs total energy = -4359.80210145 Ry Harris-Foulkes estimate = -4359.80225261 Ry estimated scf accuracy < 0.00383273 Ry total magnetization = 9.88 Bohr mag/cell absolute magnetization = 11.52 Bohr mag/cell iteration # 43 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 35223.0 secs total energy = -4359.80218181 Ry Harris-Foulkes estimate = -4359.80220362 Ry estimated scf accuracy < 0.00098582 Ry total magnetization = 9.85 Bohr mag/cell absolute magnetization = 11.52 Bohr mag/cell iteration # 44 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 35441.6 secs total energy = -4359.80218846 Ry Harris-Foulkes estimate = -4359.80221099 Ry estimated scf accuracy < 0.00086337 Ry total magnetization = 9.85 Bohr mag/cell absolute magnetization = 11.53 Bohr mag/cell iteration # 45 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 35658.3 secs total energy = -4359.80219528 Ry Harris-Foulkes estimate = -4359.80221195 Ry estimated scf accuracy < 0.00074815 Ry total magnetization = 9.85 Bohr mag/cell absolute magnetization = 11.55 Bohr mag/cell iteration # 46 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.5 total cpu time spent up to now is 35884.5 secs total energy = -4359.80215023 Ry Harris-Foulkes estimate = -4359.80226224 Ry estimated scf accuracy < 0.00200451 Ry total magnetization = 9.83 Bohr mag/cell absolute magnetization = 11.54 Bohr mag/cell iteration # 47 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 36126.3 secs total energy = -4359.80206774 Ry Harris-Foulkes estimate = -4359.80241970 Ry estimated scf accuracy < 0.00771366 Ry total magnetization = 9.79 Bohr mag/cell absolute magnetization = 11.55 Bohr mag/cell iteration # 48 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 36372.3 secs total energy = -4359.80213963 Ry Harris-Foulkes estimate = -4359.80236940 Ry estimated scf accuracy < 0.00515657 Ry total magnetization = 9.82 Bohr mag/cell absolute magnetization = 11.60 Bohr mag/cell iteration # 49 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 36612.1 secs total energy = -4359.80213807 Ry Harris-Foulkes estimate = -4359.80242827 Ry estimated scf accuracy < 0.00706577 Ry total magnetization = 9.78 Bohr mag/cell absolute magnetization = 11.59 Bohr mag/cell iteration # 50 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 36852.2 secs total energy = -4359.80228673 Ry Harris-Foulkes estimate = -4359.80232552 Ry estimated scf accuracy < 0.00105428 Ry total magnetization = 9.80 Bohr mag/cell absolute magnetization = 11.65 Bohr mag/cell iteration # 51 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 37070.3 secs total energy = -4359.80229028 Ry Harris-Foulkes estimate = -4359.80231726 Ry estimated scf accuracy < 0.00069645 Ry total magnetization = 9.79 Bohr mag/cell absolute magnetization = 11.64 Bohr mag/cell iteration # 52 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 37296.0 secs total energy = -4359.80222090 Ry Harris-Foulkes estimate = -4359.80242002 Ry estimated scf accuracy < 0.00491517 Ry total magnetization = 9.79 Bohr mag/cell absolute magnetization = 11.66 Bohr mag/cell iteration # 53 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 37523.4 secs total energy = -4359.80231002 Ry Harris-Foulkes estimate = -4359.80238850 Ry estimated scf accuracy < 0.00265140 Ry total magnetization = 9.75 Bohr mag/cell absolute magnetization = 11.65 Bohr mag/cell iteration # 54 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 37741.9 secs total energy = -4359.80232127 Ry Harris-Foulkes estimate = -4359.80241965 Ry estimated scf accuracy < 0.00292889 Ry total magnetization = 9.73 Bohr mag/cell absolute magnetization = 11.66 Bohr mag/cell iteration # 55 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 37971.7 secs total energy = -4359.80231076 Ry Harris-Foulkes estimate = -4359.80248373 Ry estimated scf accuracy < 0.00464552 Ry total magnetization = 9.74 Bohr mag/cell absolute magnetization = 11.70 Bohr mag/cell iteration # 56 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.5 total cpu time spent up to now is 38222.8 secs total energy = -4359.80221390 Ry Harris-Foulkes estimate = -4359.80261789 Ry estimated scf accuracy < 0.00834387 Ry total magnetization = 9.73 Bohr mag/cell absolute magnetization = 11.72 Bohr mag/cell iteration # 57 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 38468.7 secs total energy = -4359.80239267 Ry Harris-Foulkes estimate = -4359.80246693 Ry estimated scf accuracy < 0.00183662 Ry total magnetization = 9.70 Bohr mag/cell absolute magnetization = 11.71 Bohr mag/cell iteration # 58 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 38693.2 secs total energy = -4359.80234730 Ry Harris-Foulkes estimate = -4359.80253713 Ry estimated scf accuracy < 0.00445625 Ry total magnetization = 9.71 Bohr mag/cell absolute magnetization = 11.74 Bohr mag/cell iteration # 59 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 38918.0 secs total energy = -4359.80241709 Ry Harris-Foulkes estimate = -4359.80249981 Ry estimated scf accuracy < 0.00242286 Ry total magnetization = 9.69 Bohr mag/cell absolute magnetization = 11.74 Bohr mag/cell iteration # 60 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 39139.8 secs total energy = -4359.80244808 Ry Harris-Foulkes estimate = -4359.80247153 Ry estimated scf accuracy < 0.00059118 Ry total magnetization = 9.70 Bohr mag/cell absolute magnetization = 11.76 Bohr mag/cell iteration # 61 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 39409.5 secs total energy = -4359.80198260 Ry Harris-Foulkes estimate = -4359.80309480 Ry estimated scf accuracy < 0.02413257 Ry total magnetization = 9.73 Bohr mag/cell absolute magnetization = 11.87 Bohr mag/cell iteration # 62 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 39691.0 secs total energy = -4359.80239357 Ry Harris-Foulkes estimate = -4359.80275778 Ry estimated scf accuracy < 0.00871978 Ry total magnetization = 9.68 Bohr mag/cell absolute magnetization = 11.86 Bohr mag/cell iteration # 63 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 39920.9 secs total energy = -4359.80259427 Ry Harris-Foulkes estimate = -4359.80260287 Ry estimated scf accuracy < 0.00094893 Ry total magnetization = 9.64 Bohr mag/cell absolute magnetization = 11.85 Bohr mag/cell iteration # 64 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 40138.2 secs total energy = -4359.80257479 Ry Harris-Foulkes estimate = -4359.80260071 Ry estimated scf accuracy < 0.00044528 Ry total magnetization = 9.64 Bohr mag/cell absolute magnetization = 11.86 Bohr mag/cell iteration # 65 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 40356.7 secs total energy = -4359.80255265 Ry Harris-Foulkes estimate = -4359.80258639 Ry estimated scf accuracy < 0.00089821 Ry total magnetization = 9.64 Bohr mag/cell absolute magnetization = 11.84 Bohr mag/cell iteration # 66 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.5 total cpu time spent up to now is 40574.7 secs total energy = -4359.80249213 Ry Harris-Foulkes estimate = -4359.80266988 Ry estimated scf accuracy < 0.00432054 Ry total magnetization = 9.66 Bohr mag/cell absolute magnetization = 11.85 Bohr mag/cell iteration # 67 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 40805.2 secs total energy = -4359.80253088 Ry Harris-Foulkes estimate = -4359.80269521 Ry estimated scf accuracy < 0.00378305 Ry total magnetization = 9.62 Bohr mag/cell absolute magnetization = 11.85 Bohr mag/cell iteration # 68 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 41035.8 secs total energy = -4359.80253795 Ry Harris-Foulkes estimate = -4359.80271158 Ry estimated scf accuracy < 0.00412817 Ry total magnetization = 9.62 Bohr mag/cell absolute magnetization = 11.87 Bohr mag/cell iteration # 69 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 41262.2 secs total energy = -4359.80263590 Ry Harris-Foulkes estimate = -4359.80269757 Ry estimated scf accuracy < 0.00278932 Ry total magnetization = 9.60 Bohr mag/cell absolute magnetization = 11.88 Bohr mag/cell iteration # 70 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 41491.1 secs total energy = -4359.80265344 Ry Harris-Foulkes estimate = -4359.80280139 Ry estimated scf accuracy < 0.00319312 Ry total magnetization = 9.59 Bohr mag/cell absolute magnetization = 11.96 Bohr mag/cell iteration # 71 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 41729.2 secs total energy = -4359.80259287 Ry Harris-Foulkes estimate = -4359.80288987 Ry estimated scf accuracy < 0.00643961 Ry total magnetization = 9.60 Bohr mag/cell absolute magnetization = 11.98 Bohr mag/cell iteration # 72 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 41967.5 secs total energy = -4359.80268748 Ry Harris-Foulkes estimate = -4359.80282488 Ry estimated scf accuracy < 0.00321009 Ry total magnetization = 9.58 Bohr mag/cell absolute magnetization = 11.98 Bohr mag/cell iteration # 73 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 42198.0 secs total energy = -4359.80268942 Ry Harris-Foulkes estimate = -4359.80287105 Ry estimated scf accuracy < 0.00507492 Ry total magnetization = 9.56 Bohr mag/cell absolute magnetization = 11.98 Bohr mag/cell iteration # 74 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 42439.7 secs total energy = -4359.80272342 Ry Harris-Foulkes estimate = -4359.80294610 Ry estimated scf accuracy < 0.00697106 Ry total magnetization = 9.53 Bohr mag/cell absolute magnetization = 11.99 Bohr mag/cell iteration # 75 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 42677.4 secs total energy = -4359.80275017 Ry Harris-Foulkes estimate = -4359.80294516 Ry estimated scf accuracy < 0.00500094 Ry total magnetization = 9.51 Bohr mag/cell absolute magnetization = 12.01 Bohr mag/cell iteration # 76 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.2 total cpu time spent up to now is 42921.8 secs total energy = -4359.80268029 Ry Harris-Foulkes estimate = -4359.80303595 Ry estimated scf accuracy < 0.00796957 Ry total magnetization = 9.54 Bohr mag/cell absolute magnetization = 12.04 Bohr mag/cell iteration # 77 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.2 total cpu time spent up to now is 43177.5 secs total energy = -4359.80274451 Ry Harris-Foulkes estimate = -4359.80302780 Ry estimated scf accuracy < 0.00671929 Ry total magnetization = 9.50 Bohr mag/cell absolute magnetization = 12.03 Bohr mag/cell iteration # 78 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.2 total cpu time spent up to now is 43425.6 secs total energy = -4359.80267367 Ry Harris-Foulkes estimate = -4359.80313376 Ry estimated scf accuracy < 0.01080356 Ry total magnetization = 9.50 Bohr mag/cell absolute magnetization = 12.06 Bohr mag/cell iteration # 79 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.5 total cpu time spent up to now is 43686.4 secs total energy = -4359.80265798 Ry Harris-Foulkes estimate = -4359.80315386 Ry estimated scf accuracy < 0.01030123 Ry total magnetization = 9.46 Bohr mag/cell absolute magnetization = 12.06 Bohr mag/cell iteration # 80 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 43968.1 secs total energy = -4359.80239364 Ry Harris-Foulkes estimate = -4359.80346062 Ry estimated scf accuracy < 0.02192708 Ry total magnetization = 9.50 Bohr mag/cell absolute magnetization = 12.10 Bohr mag/cell iteration # 81 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 44269.0 secs total energy = -4359.80218433 Ry Harris-Foulkes estimate = -4359.80365053 Ry estimated scf accuracy < 0.02964426 Ry total magnetization = 9.53 Bohr mag/cell absolute magnetization = 12.13 Bohr mag/cell iteration # 82 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 44580.3 secs total energy = -4359.80177275 Ry Harris-Foulkes estimate = -4359.80411963 Ry estimated scf accuracy < 0.05130902 Ry total magnetization = 9.53 Bohr mag/cell absolute magnetization = 12.16 Bohr mag/cell iteration # 83 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 44898.4 secs total energy = -4359.80209086 Ry Harris-Foulkes estimate = -4359.80400503 Ry estimated scf accuracy < 0.04764402 Ry total magnetization = 9.47 Bohr mag/cell absolute magnetization = 12.16 Bohr mag/cell iteration # 84 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 45192.3 secs total energy = -4359.80300680 Ry Harris-Foulkes estimate = -4359.80317492 Ry estimated scf accuracy < 0.00541472 Ry total magnetization = 9.42 Bohr mag/cell absolute magnetization = 12.16 Bohr mag/cell iteration # 85 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 45439.6 secs total energy = -4359.80282048 Ry Harris-Foulkes estimate = -4359.80330915 Ry estimated scf accuracy < 0.00966631 Ry total magnetization = 9.39 Bohr mag/cell absolute magnetization = 12.16 Bohr mag/cell iteration # 86 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 45743.3 secs total energy = -4359.80213136 Ry Harris-Foulkes estimate = -4359.80396936 Ry estimated scf accuracy < 0.03629527 Ry total magnetization = 9.48 Bohr mag/cell absolute magnetization = 12.22 Bohr mag/cell iteration # 87 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 46063.3 secs total energy = -4359.80209136 Ry Harris-Foulkes estimate = -4359.80419292 Ry estimated scf accuracy < 0.04564394 Ry total magnetization = 9.39 Bohr mag/cell absolute magnetization = 12.21 Bohr mag/cell iteration # 88 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 46384.8 secs total energy = -4359.80199076 Ry Harris-Foulkes estimate = -4359.80428765 Ry estimated scf accuracy < 0.04957596 Ry total magnetization = 9.42 Bohr mag/cell absolute magnetization = 12.25 Bohr mag/cell iteration # 89 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 46706.9 secs total energy = -4359.80198125 Ry Harris-Foulkes estimate = -4359.80427190 Ry estimated scf accuracy < 0.04861244 Ry total magnetization = 9.34 Bohr mag/cell absolute magnetization = 12.23 Bohr mag/cell iteration # 90 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 47030.7 secs total energy = -4359.80207321 Ry Harris-Foulkes estimate = -4359.80423828 Ry estimated scf accuracy < 0.04335408 Ry total magnetization = 9.42 Bohr mag/cell absolute magnetization = 12.29 Bohr mag/cell iteration # 91 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 47355.3 secs total energy = -4359.80164909 Ry Harris-Foulkes estimate = -4359.80473875 Ry estimated scf accuracy < 0.06432497 Ry total magnetization = 9.45 Bohr mag/cell absolute magnetization = 12.31 Bohr mag/cell iteration # 92 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 47673.8 secs total energy = -4359.80231843 Ry Harris-Foulkes estimate = -4359.80413174 Ry estimated scf accuracy < 0.03924375 Ry total magnetization = 9.42 Bohr mag/cell absolute magnetization = 12.32 Bohr mag/cell iteration # 93 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 47990.4 secs total energy = -4359.80246545 Ry Harris-Foulkes estimate = -4359.80387222 Ry estimated scf accuracy < 0.02865168 Ry total magnetization = 9.36 Bohr mag/cell absolute magnetization = 12.30 Bohr mag/cell iteration # 94 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 48324.7 secs total energy = -4359.80084138 Ry Harris-Foulkes estimate = -4359.80589886 Ry estimated scf accuracy < 0.11862154 Ry total magnetization = 9.25 Bohr mag/cell absolute magnetization = 12.31 Bohr mag/cell iteration # 95 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.6 total cpu time spent up to now is 48669.8 secs total energy = -4359.80028385 Ry Harris-Foulkes estimate = -4359.80642437 Ry estimated scf accuracy < 0.12671761 Ry total magnetization = 9.11 Bohr mag/cell absolute magnetization = 12.28 Bohr mag/cell iteration # 96 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 49015.5 secs total energy = -4359.80054388 Ry Harris-Foulkes estimate = -4359.80606678 Ry estimated scf accuracy < 0.11353086 Ry total magnetization = 9.37 Bohr mag/cell absolute magnetization = 12.40 Bohr mag/cell iteration # 97 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.5 total cpu time spent up to now is 49351.0 secs total energy = -4359.80146679 Ry Harris-Foulkes estimate = -4359.80531620 Ry estimated scf accuracy < 0.08117774 Ry total magnetization = 9.25 Bohr mag/cell absolute magnetization = 12.36 Bohr mag/cell iteration # 98 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.5 total cpu time spent up to now is 49692.5 secs total energy = -4359.80106243 Ry Harris-Foulkes estimate = -4359.80567747 Ry estimated scf accuracy < 0.10218844 Ry total magnetization = 9.29 Bohr mag/cell absolute magnetization = 12.41 Bohr mag/cell iteration # 99 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.5 total cpu time spent up to now is 50032.6 secs total energy = -4359.80099941 Ry Harris-Foulkes estimate = -4359.80537532 Ry estimated scf accuracy < 0.08731469 Ry total magnetization = 9.20 Bohr mag/cell absolute magnetization = 12.38 Bohr mag/cell iteration #100 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 2.6513 magn: -0.0111 constr: 0.0000 atom: 2 charge: 2.6600 magn: 0.0097 constr: 0.0000 atom: 3 charge: 2.6521 magn: -0.0121 constr: 0.0000 atom: 4 charge: 2.6608 magn: 0.0116 constr: 0.0000 atom: 5 charge: 14.8243 magn: 0.9242 constr: 0.0000 atom: 6 charge: 14.8169 magn: 0.9698 constr: 0.0000 atom: 7 charge: 14.8104 magn: 0.9737 constr: 0.0000 atom: 8 charge: 14.8231 magn: 0.9333 constr: 0.0000 atom: 9 charge: 14.8155 magn: 1.0469 constr: 0.0000 atom: 10 charge: 14.8165 magn: 0.9609 constr: 0.0000 atom: 11 charge: 14.8169 magn: 0.9570 constr: 0.0000 atom: 12 charge: 14.8116 magn: 1.0519 constr: 0.0000 atom: 13 charge: 14.8370 magn: -0.4909 constr: 0.0000 atom: 14 charge: 14.8070 magn: 0.8600 constr: 0.0000 atom: 15 charge: 14.8149 magn: 0.8516 constr: 0.0000 atom: 16 charge: 14.8336 magn: -0.3840 constr: 0.0000 atom: 17 charge: 3.2166 magn: -0.0015 constr: 0.0000 atom: 18 charge: 3.2143 magn: -0.0166 constr: 0.0000 atom: 19 charge: 3.2135 magn: -0.0150 constr: 0.0000 atom: 20 charge: 3.2169 magn: -0.0016 constr: 0.0000 atom: 21 charge: 3.2163 magn: -0.0023 constr: 0.0000 atom: 22 charge: 3.2137 magn: -0.0132 constr: 0.0000 atom: 23 charge: 3.2136 magn: -0.0133 constr: 0.0000 atom: 24 charge: 3.2164 magn: -0.0020 constr: 0.0000 atom: 25 charge: 3.2510 magn: -0.0023 constr: 0.0000 atom: 26 charge: 3.2438 magn: -0.0034 constr: 0.0000 atom: 27 charge: 3.2433 magn: -0.0030 constr: 0.0000 atom: 28 charge: 3.2503 magn: -0.0020 constr: 0.0000 atom: 29 charge: 3.2465 magn: -0.0031 constr: 0.0000 atom: 30 charge: 3.2407 magn: -0.0068 constr: 0.0000 atom: 31 charge: 3.2408 magn: -0.0063 constr: 0.0000 atom: 32 charge: 3.2463 magn: -0.0036 constr: 0.0000 total cpu time spent up to now is 50383.2 secs total energy = -4359.79948465 Ry Harris-Foulkes estimate = -4359.80705688 Ry estimated scf accuracy < 0.15413099 Ry total magnetization = 9.33 Bohr mag/cell absolute magnetization = 12.46 Bohr mag/cell iteration #101 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 50745.4 secs total energy = -4359.79837591 Ry Harris-Foulkes estimate = -4359.80789332 Ry estimated scf accuracy < 0.19276713 Ry total magnetization = 9.39 Bohr mag/cell absolute magnetization = 12.47 Bohr mag/cell iteration #102 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 51114.1 secs total energy = -4359.79514644 Ry Harris-Foulkes estimate = -4359.81009665 Ry estimated scf accuracy < 0.30669876 Ry total magnetization = 9.42 Bohr mag/cell absolute magnetization = 12.51 Bohr mag/cell iteration #103 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.2 total cpu time spent up to now is 51519.9 secs total energy = -4359.78874967 Ry Harris-Foulkes estimate = -4359.81833988 Ry estimated scf accuracy < 0.73815309 Ry total magnetization = 9.34 Bohr mag/cell absolute magnetization = 12.50 Bohr mag/cell iteration #104 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 51910.7 secs total energy = -4359.80090160 Ry Harris-Foulkes estimate = -4359.80657784 Ry estimated scf accuracy < 0.13480838 Ry total magnetization = 9.10 Bohr mag/cell absolute magnetization = 12.46 Bohr mag/cell iteration #105 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.1 total cpu time spent up to now is 52252.6 secs total energy = -4359.80114781 Ry Harris-Foulkes estimate = -4359.80549527 Ry estimated scf accuracy < 0.07730749 Ry total magnetization = 9.03 Bohr mag/cell absolute magnetization = 12.44 Bohr mag/cell iteration #106 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 52620.1 secs total energy = -4359.79555193 Ry Harris-Foulkes estimate = -4359.81045510 Ry estimated scf accuracy < 0.29102061 Ry total magnetization = 9.33 Bohr mag/cell absolute magnetization = 12.57 Bohr mag/cell iteration #107 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 53005.9 secs total energy = -4359.79396035 Ry Harris-Foulkes estimate = -4359.81295656 Ry estimated scf accuracy < 0.40631076 Ry total magnetization = 9.15 Bohr mag/cell absolute magnetization = 12.50 Bohr mag/cell iteration #108 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 53398.9 secs total energy = -4359.79253977 Ry Harris-Foulkes estimate = -4359.81348795 Ry estimated scf accuracy < 0.44870088 Ry total magnetization = 9.25 Bohr mag/cell absolute magnetization = 12.59 Bohr mag/cell iteration #109 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 53797.7 secs total energy = -4359.78539354 Ry Harris-Foulkes estimate = -4359.81920271 Ry estimated scf accuracy < 0.74749443 Ry total magnetization = 9.04 Bohr mag/cell absolute magnetization = 12.51 Bohr mag/cell iteration #110 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 54206.4 secs total energy = -4359.78963156 Ry Harris-Foulkes estimate = -4359.81625595 Ry estimated scf accuracy < 0.53627272 Ry total magnetization = 9.34 Bohr mag/cell absolute magnetization = 12.67 Bohr mag/cell iteration #111 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 54617.3 secs total energy = -4359.78749766 Ry Harris-Foulkes estimate = -4359.81890461 Ry estimated scf accuracy < 0.66903271 Ry total magnetization = 9.46 Bohr mag/cell absolute magnetization = 12.67 Bohr mag/cell iteration #112 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.1 total cpu time spent up to now is 55011.6 secs total energy = -4359.79332392 Ry Harris-Foulkes estimate = -4359.81376454 Ry estimated scf accuracy < 0.46335200 Ry total magnetization = 9.40 Bohr mag/cell absolute magnetization = 12.69 Bohr mag/cell iteration #113 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 55387.8 secs total energy = -4359.79875489 Ry Harris-Foulkes estimate = -4359.80771354 Ry estimated scf accuracy < 0.19238851 Ry total magnetization = 9.20 Bohr mag/cell absolute magnetization = 12.63 Bohr mag/cell iteration #114 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 55783.2 secs total energy = -4359.78876760 Ry Harris-Foulkes estimate = -4359.81539283 Ry estimated scf accuracy < 0.52548365 Ry total magnetization = 8.95 Bohr mag/cell absolute magnetization = 12.60 Bohr mag/cell iteration #115 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 56219.4 secs total energy = -4359.75753125 Ry Harris-Foulkes estimate = -4359.84766340 Ry estimated scf accuracy < 1.89595665 Ry total magnetization = 8.13 Bohr mag/cell absolute magnetization = 12.33 Bohr mag/cell iteration #116 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 56658.1 secs total energy = -4359.77141803 Ry Harris-Foulkes estimate = -4359.83309791 Ry estimated scf accuracy < 1.30001510 Ry total magnetization = 9.22 Bohr mag/cell absolute magnetization = 12.68 Bohr mag/cell iteration #117 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.1 total cpu time spent up to now is 57078.0 secs total energy = -4359.77911946 Ry Harris-Foulkes estimate = -4359.82728763 Ry estimated scf accuracy < 1.02395753 Ry total magnetization = 8.89 Bohr mag/cell absolute magnetization = 12.55 Bohr mag/cell iteration #118 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.1 total cpu time spent up to now is 57497.3 secs total energy = -4359.77902174 Ry Harris-Foulkes estimate = -4359.82763670 Ry estimated scf accuracy < 1.12322837 Ry total magnetization = 9.07 Bohr mag/cell absolute magnetization = 12.69 Bohr mag/cell iteration #119 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 57909.5 secs total energy = -4359.78477792 Ry Harris-Foulkes estimate = -4359.81859534 Ry estimated scf accuracy < 0.70231292 Ry total magnetization = 8.89 Bohr mag/cell absolute magnetization = 12.62 Bohr mag/cell iteration #120 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 58329.4 secs total energy = -4359.77761927 Ry Harris-Foulkes estimate = -4359.82732867 Ry estimated scf accuracy < 1.02996460 Ry total magnetization = 9.24 Bohr mag/cell absolute magnetization = 12.80 Bohr mag/cell iteration #121 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.5 total cpu time spent up to now is 58756.5 secs total energy = -4359.77495254 Ry Harris-Foulkes estimate = -4359.82858391 Ry estimated scf accuracy < 1.13200631 Ry total magnetization = 9.32 Bohr mag/cell absolute magnetization = 12.74 Bohr mag/cell iteration #122 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.8 total cpu time spent up to now is 59184.6 secs total energy = -4359.75909211 Ry Harris-Foulkes estimate = -4359.83363516 Ry estimated scf accuracy < 1.43309635 Ry total magnetization = 9.38 Bohr mag/cell absolute magnetization = 12.82 Bohr mag/cell iteration #123 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 5.2 total cpu time spent up to now is 59647.2 secs total energy = -4359.67869351 Ry Harris-Foulkes estimate = -4359.92256220 Ry estimated scf accuracy < 6.44182486 Ry total magnetization = 9.05 Bohr mag/cell absolute magnetization = 12.56 Bohr mag/cell iteration #124 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 5.0 total cpu time spent up to now is 60114.6 secs total energy = -4359.74933346 Ry Harris-Foulkes estimate = -4359.86509912 Ry estimated scf accuracy < 2.52252260 Ry total magnetization = 8.53 Bohr mag/cell absolute magnetization = 12.65 Bohr mag/cell iteration #125 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 60561.5 secs total energy = -4359.78161747 Ry Harris-Foulkes estimate = -4359.82211948 Ry estimated scf accuracy < 0.77021025 Ry total magnetization = 8.22 Bohr mag/cell absolute magnetization = 12.49 Bohr mag/cell iteration #126 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 60998.1 secs total energy = -4359.74736616 Ry Harris-Foulkes estimate = -4359.85253803 Ry estimated scf accuracy < 2.23077078 Ry total magnetization = 9.19 Bohr mag/cell absolute magnetization = 12.75 Bohr mag/cell iteration #127 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.9 total cpu time spent up to now is 61447.2 secs total energy = -4359.74938559 Ry Harris-Foulkes estimate = -4359.85617725 Ry estimated scf accuracy < 2.31452325 Ry total magnetization = 8.77 Bohr mag/cell absolute magnetization = 12.58 Bohr mag/cell iteration #128 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.5 total cpu time spent up to now is 61893.9 secs total energy = -4359.74365085 Ry Harris-Foulkes estimate = -4359.85273568 Ry estimated scf accuracy < 2.36671939 Ry total magnetization = 8.96 Bohr mag/cell absolute magnetization = 12.71 Bohr mag/cell iteration #129 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 5.0 total cpu time spent up to now is 62342.5 secs total energy = -4359.64428588 Ry Harris-Foulkes estimate = -4359.93719948 Ry estimated scf accuracy < 7.32208785 Ry total magnetization = 8.35 Bohr mag/cell absolute magnetization = 12.24 Bohr mag/cell iteration #130 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 5.4 total cpu time spent up to now is 62815.7 secs total energy = -4359.68836686 Ry Harris-Foulkes estimate = -4359.90312403 Ry estimated scf accuracy < 4.36178361 Ry total magnetization = 9.30 Bohr mag/cell absolute magnetization = 12.85 Bohr mag/cell iteration #131 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.0 total cpu time spent up to now is 63288.8 secs total energy = -4359.64193121 Ry Harris-Foulkes estimate = -4359.94207510 Ry estimated scf accuracy < 7.03392402 Ry total magnetization = 9.20 Bohr mag/cell absolute magnetization = 12.43 Bohr mag/cell iteration #132 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 5.9 total cpu time spent up to now is 63756.8 secs total energy = -4359.67221932 Ry Harris-Foulkes estimate = -4359.92891128 Ry estimated scf accuracy < 6.21629215 Ry total magnetization = 9.50 Bohr mag/cell absolute magnetization = 12.72 Bohr mag/cell iteration #133 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 5.1 total cpu time spent up to now is 64210.1 secs total energy = -4359.75434615 Ry Harris-Foulkes estimate = -4359.85019813 Ry estimated scf accuracy < 2.49308211 Ry total magnetization = 8.91 Bohr mag/cell absolute magnetization = 12.64 Bohr mag/cell iteration #134 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.5 total cpu time spent up to now is 64654.2 secs total energy = -4359.73881825 Ry Harris-Foulkes estimate = -4359.84303482 Ry estimated scf accuracy < 1.70621391 Ry total magnetization = 8.45 Bohr mag/cell absolute magnetization = 12.62 Bohr mag/cell iteration #135 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.0 total cpu time spent up to now is 65151.8 secs total energy = -4359.48616353 Ry Harris-Foulkes estimate = -4360.10632898 Ry estimated scf accuracy < 14.36513279 Ry total magnetization = 6.47 Bohr mag/cell absolute magnetization = 11.57 Bohr mag/cell iteration #136 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.0 total cpu time spent up to now is 65662.6 secs total energy = -4359.55139783 Ry Harris-Foulkes estimate = -4360.01229469 Ry estimated scf accuracy < 10.68456056 Ry total magnetization = 8.54 Bohr mag/cell absolute magnetization = 11.98 Bohr mag/cell iteration #137 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.0 total cpu time spent up to now is 66163.5 secs total energy = -4359.56588874 Ry Harris-Foulkes estimate = -4360.02082091 Ry estimated scf accuracy < 10.34693585 Ry total magnetization = 7.99 Bohr mag/cell absolute magnetization = 11.82 Bohr mag/cell iteration #138 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.0 total cpu time spent up to now is 66675.4 secs total energy = -4359.53141236 Ry Harris-Foulkes estimate = -4360.06526838 Ry estimated scf accuracy < 13.11951251 Ry total magnetization = 8.27 Bohr mag/cell absolute magnetization = 11.93 Bohr mag/cell iteration #139 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.0 total cpu time spent up to now is 67168.4 secs total energy = -4359.57279883 Ry Harris-Foulkes estimate = -4359.99226256 Ry estimated scf accuracy < 10.60424165 Ry total magnetization = 7.65 Bohr mag/cell absolute magnetization = 11.53 Bohr mag/cell iteration #140 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.0 total cpu time spent up to now is 67660.9 secs total energy = -4359.57027325 Ry Harris-Foulkes estimate = -4360.00706198 Ry estimated scf accuracy < 9.89435922 Ry total magnetization = 8.68 Bohr mag/cell absolute magnetization = 12.14 Bohr mag/cell iteration #141 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.0 total cpu time spent up to now is 68149.3 secs total energy = -4359.53410935 Ry Harris-Foulkes estimate = -4360.03663345 Ry estimated scf accuracy < 12.75756160 Ry total magnetization = 8.06 Bohr mag/cell absolute magnetization = 11.41 Bohr mag/cell iteration #142 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.0 total cpu time spent up to now is 68628.7 secs total energy = -4359.58577461 Ry Harris-Foulkes estimate = -4359.95072051 Ry estimated scf accuracy < 7.45822213 Ry total magnetization = 8.74 Bohr mag/cell absolute magnetization = 12.18 Bohr mag/cell iteration #143 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 12.2 total cpu time spent up to now is 69149.7 secs total energy = -4359.23499029 Ry Harris-Foulkes estimate = -4360.35516569 Ry estimated scf accuracy < 28.17185965 Ry total magnetization = 6.55 Bohr mag/cell absolute magnetization = 9.88 Bohr mag/cell iteration #144 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.6 total cpu time spent up to now is 69719.2 secs total energy = -4359.03176569 Ry Harris-Foulkes estimate = -4360.70662311 Ry estimated scf accuracy < 33.94700761 Ry total magnetization = 6.68 Bohr mag/cell absolute magnetization = 11.25 Bohr mag/cell iteration #145 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.0 total cpu time spent up to now is 70276.0 secs total energy = -4359.33753610 Ry Harris-Foulkes estimate = -4360.29010170 Ry estimated scf accuracy < 23.56965918 Ry total magnetization = 5.32 Bohr mag/cell absolute magnetization = 9.60 Bohr mag/cell iteration #146 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.4 total cpu time spent up to now is 70796.1 secs total energy = -4359.31085561 Ry Harris-Foulkes estimate = -4360.21706292 Ry estimated scf accuracy < 20.95571017 Ry total magnetization = 6.68 Bohr mag/cell absolute magnetization = 9.97 Bohr mag/cell iteration #147 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.1 total cpu time spent up to now is 71313.1 secs total energy = -4359.36438278 Ry Harris-Foulkes estimate = -4360.21184364 Ry estimated scf accuracy < 19.95482341 Ry total magnetization = 6.63 Bohr mag/cell absolute magnetization = 10.09 Bohr mag/cell iteration #148 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.0 total cpu time spent up to now is 71840.3 secs total energy = -4359.23622291 Ry Harris-Foulkes estimate = -4360.31470036 Ry estimated scf accuracy < 25.83544834 Ry total magnetization = 6.08 Bohr mag/cell absolute magnetization = 9.53 Bohr mag/cell iteration #149 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 6.6 total cpu time spent up to now is 72367.8 secs total energy = -4359.01455632 Ry Harris-Foulkes estimate = -4360.82929452 Ry estimated scf accuracy < 37.78887124 Ry total magnetization = 4.46 Bohr mag/cell absolute magnetization = 8.20 Bohr mag/cell iteration #150 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 13.5 total cpu time spent up to now is 72941.2 secs total energy = -4358.89783439 Ry Harris-Foulkes estimate = -4360.70038919 Ry estimated scf accuracy < 36.92820967 Ry total magnetization = 5.75 Bohr mag/cell absolute magnetization = 8.64 Bohr mag/cell iteration #151 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 13.8 total cpu time spent up to now is 73512.4 secs total energy = -4358.77389301 Ry Harris-Foulkes estimate = -4361.10226946 Ry estimated scf accuracy < 39.06989584 Ry total magnetization = 4.95 Bohr mag/cell absolute magnetization = 7.94 Bohr mag/cell iteration #152 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.6 total cpu time spent up to now is 74113.6 secs total energy = -4358.71802244 Ry Harris-Foulkes estimate = -4361.62938031 Ry estimated scf accuracy < 49.17811022 Ry total magnetization = 4.94 Bohr mag/cell absolute magnetization = 7.44 Bohr mag/cell iteration #153 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.4 total cpu time spent up to now is 74719.5 secs total energy = -4359.09586410 Ry Harris-Foulkes estimate = -4361.25233222 Ry estimated scf accuracy < 41.92762213 Ry total magnetization = 4.67 Bohr mag/cell absolute magnetization = 7.19 Bohr mag/cell iteration #154 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 7.8 total cpu time spent up to now is 75292.4 secs total energy = -4359.21317283 Ry Harris-Foulkes estimate = -4360.27249868 Ry estimated scf accuracy < 21.89548289 Ry total magnetization = 5.54 Bohr mag/cell absolute magnetization = 9.52 Bohr mag/cell iteration #155 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.2 total cpu time spent up to now is 75846.9 secs total energy = -4358.83924032 Ry Harris-Foulkes estimate = -4361.06568247 Ry estimated scf accuracy < 42.18168666 Ry total magnetization = 3.99 Bohr mag/cell absolute magnetization = 7.22 Bohr mag/cell iteration #156 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.6 total cpu time spent up to now is 76458.5 secs total energy = -4358.52480320 Ry Harris-Foulkes estimate = -4361.59939740 Ry estimated scf accuracy < 45.10438162 Ry total magnetization = 4.26 Bohr mag/cell absolute magnetization = 6.71 Bohr mag/cell iteration #157 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.2 total cpu time spent up to now is 77080.7 secs total energy = -4358.62316667 Ry Harris-Foulkes estimate = -4361.76695351 Ry estimated scf accuracy < 48.87098336 Ry total magnetization = 4.14 Bohr mag/cell absolute magnetization = 6.60 Bohr mag/cell iteration #158 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.6 total cpu time spent up to now is 77696.8 secs total energy = -4358.67711523 Ry Harris-Foulkes estimate = -4362.10543885 Ry estimated scf accuracy < 53.71290924 Ry total magnetization = 3.20 Bohr mag/cell absolute magnetization = 5.60 Bohr mag/cell iteration #159 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.2 total cpu time spent up to now is 78323.2 secs total energy = -4358.72242768 Ry Harris-Foulkes estimate = -4361.61872890 Ry estimated scf accuracy < 45.22144588 Ry total magnetization = 2.63 Bohr mag/cell absolute magnetization = 5.66 Bohr mag/cell iteration #160 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 13.6 total cpu time spent up to now is 78946.6 secs total energy = -4358.60499871 Ry Harris-Foulkes estimate = -4361.56001780 Ry estimated scf accuracy < 46.21565126 Ry total magnetization = 3.95 Bohr mag/cell absolute magnetization = 5.86 Bohr mag/cell iteration #161 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.9 total cpu time spent up to now is 79557.3 secs total energy = -4358.79519332 Ry Harris-Foulkes estimate = -4361.60045412 Ry estimated scf accuracy < 43.03604286 Ry total magnetization = 3.40 Bohr mag/cell absolute magnetization = 5.71 Bohr mag/cell iteration #162 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.8 total cpu time spent up to now is 80160.5 secs total energy = -4358.76216629 Ry Harris-Foulkes estimate = -4361.03836049 Ry estimated scf accuracy < 42.70116112 Ry total magnetization = 3.43 Bohr mag/cell absolute magnetization = 5.58 Bohr mag/cell iteration #163 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.5 total cpu time spent up to now is 80758.4 secs total energy = -4358.78461720 Ry Harris-Foulkes estimate = -4361.52049995 Ry estimated scf accuracy < 44.77914742 Ry total magnetization = 3.43 Bohr mag/cell absolute magnetization = 5.36 Bohr mag/cell iteration #164 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.9 total cpu time spent up to now is 81401.4 secs total energy = -4357.90360086 Ry Harris-Foulkes estimate = -4362.53358111 Ry estimated scf accuracy < 74.32386707 Ry total magnetization = 3.17 Bohr mag/cell absolute magnetization = 5.65 Bohr mag/cell iteration #165 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 16.5 total cpu time spent up to now is 82075.4 secs total energy = -4358.69123429 Ry Harris-Foulkes estimate = -4361.75844133 Ry estimated scf accuracy < 46.90384935 Ry total magnetization = 2.27 Bohr mag/cell absolute magnetization = 4.71 Bohr mag/cell iteration #166 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.8 total cpu time spent up to now is 82706.6 secs total energy = -4358.44167757 Ry Harris-Foulkes estimate = -4361.86795217 Ry estimated scf accuracy < 49.91381153 Ry total magnetization = 3.29 Bohr mag/cell absolute magnetization = 5.00 Bohr mag/cell iteration #167 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.9 total cpu time spent up to now is 83323.4 secs total energy = -4358.74358787 Ry Harris-Foulkes estimate = -4361.44427397 Ry estimated scf accuracy < 45.91848393 Ry total magnetization = 2.91 Bohr mag/cell absolute magnetization = 4.81 Bohr mag/cell iteration #168 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.1 total cpu time spent up to now is 83915.2 secs total energy = -4358.75355576 Ry Harris-Foulkes estimate = -4361.24170763 Ry estimated scf accuracy < 45.57050829 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 4.06 Bohr mag/cell iteration #169 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 12.9 total cpu time spent up to now is 84519.0 secs total energy = -4358.54609150 Ry Harris-Foulkes estimate = -4361.78186952 Ry estimated scf accuracy < 49.27147348 Ry total magnetization = 1.42 Bohr mag/cell absolute magnetization = 4.01 Bohr mag/cell iteration #170 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 14.4 total cpu time spent up to now is 85152.0 secs total energy = -4358.33135673 Ry Harris-Foulkes estimate = -4361.84649487 Ry estimated scf accuracy < 54.81173752 Ry total magnetization = 2.48 Bohr mag/cell absolute magnetization = 3.74 Bohr mag/cell iteration #171 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.5 total cpu time spent up to now is 85787.5 secs total energy = -4358.35952957 Ry Harris-Foulkes estimate = -4361.88423633 Ry estimated scf accuracy < 47.16770639 Ry total magnetization = 2.56 Bohr mag/cell absolute magnetization = 4.48 Bohr mag/cell iteration #172 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.1 total cpu time spent up to now is 86437.6 secs total energy = -4358.31901205 Ry Harris-Foulkes estimate = -4362.40735111 Ry estimated scf accuracy < 59.74703888 Ry total magnetization = 1.97 Bohr mag/cell absolute magnetization = 3.36 Bohr mag/cell iteration #173 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.4 total cpu time spent up to now is 87090.7 secs total energy = -4358.84115516 Ry Harris-Foulkes estimate = -4362.34701258 Ry estimated scf accuracy < 53.52050054 Ry total magnetization = 2.60 Bohr mag/cell absolute magnetization = 3.89 Bohr mag/cell iteration #174 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.0 total cpu time spent up to now is 87715.0 secs total energy = -4358.31446662 Ry Harris-Foulkes estimate = -4361.05479971 Ry estimated scf accuracy < 55.31824349 Ry total magnetization = 2.02 Bohr mag/cell absolute magnetization = 3.96 Bohr mag/cell iteration #175 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 14.1 total cpu time spent up to now is 88330.0 secs total energy = -4358.76595697 Ry Harris-Foulkes estimate = -4361.57337830 Ry estimated scf accuracy < 44.95671371 Ry total magnetization = 1.56 Bohr mag/cell absolute magnetization = 3.43 Bohr mag/cell iteration #176 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.6 total cpu time spent up to now is 88953.3 secs total energy = -4358.28545671 Ry Harris-Foulkes estimate = -4361.50168900 Ry estimated scf accuracy < 49.27646538 Ry total magnetization = 2.61 Bohr mag/cell absolute magnetization = 3.92 Bohr mag/cell iteration #177 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.4 total cpu time spent up to now is 89575.0 secs total energy = -4358.50937601 Ry Harris-Foulkes estimate = -4361.85068120 Ry estimated scf accuracy < 49.45614491 Ry total magnetization = 1.93 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell iteration #178 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.2 total cpu time spent up to now is 90196.8 secs total energy = -4358.50862453 Ry Harris-Foulkes estimate = -4362.48336927 Ry estimated scf accuracy < 59.44326982 Ry total magnetization = 1.41 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration #179 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.4 total cpu time spent up to now is 90833.2 secs total energy = -4358.38141186 Ry Harris-Foulkes estimate = -4362.16878128 Ry estimated scf accuracy < 54.37261215 Ry total magnetization = 0.79 Bohr mag/cell absolute magnetization = 2.70 Bohr mag/cell iteration #180 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.0 total cpu time spent up to now is 91463.5 secs total energy = -4357.96056960 Ry Harris-Foulkes estimate = -4361.98933665 Ry estimated scf accuracy < 62.78645656 Ry total magnetization = 1.60 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration #181 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 92095.8 secs total energy = -4358.42548206 Ry Harris-Foulkes estimate = -4362.36744286 Ry estimated scf accuracy < 55.79246867 Ry total magnetization = 2.03 Bohr mag/cell absolute magnetization = 3.31 Bohr mag/cell iteration #182 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 92718.8 secs total energy = -4358.37204198 Ry Harris-Foulkes estimate = -4361.56978436 Ry estimated scf accuracy < 61.17580072 Ry total magnetization = 1.31 Bohr mag/cell absolute magnetization = 2.14 Bohr mag/cell iteration #183 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.1 total cpu time spent up to now is 93335.0 secs total energy = -4358.74903037 Ry Harris-Foulkes estimate = -4361.77522705 Ry estimated scf accuracy < 50.55506934 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.94 Bohr mag/cell iteration #184 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.2 total cpu time spent up to now is 93949.8 secs total energy = -4357.60365631 Ry Harris-Foulkes estimate = -4361.89519235 Ry estimated scf accuracy < 79.55395529 Ry total magnetization = 1.28 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration #185 ecut= 45.00 Ry beta= 0.70 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 = 1.32E-07, avg # of iterations = 18.0 total cpu time spent up to now is 94612.2 secs total energy = -4358.46116970 Ry Harris-Foulkes estimate = -4362.09983116 Ry estimated scf accuracy < 51.98646330 Ry total magnetization = 0.94 Bohr mag/cell absolute magnetization = 2.16 Bohr mag/cell iteration #186 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.6 total cpu time spent up to now is 95262.0 secs total energy = -4357.65154698 Ry Harris-Foulkes estimate = -4362.58510477 Ry estimated scf accuracy < 69.96298493 Ry total magnetization = 1.54 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration #187 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.1 total cpu time spent up to now is 95908.6 secs total energy = -4358.46300564 Ry Harris-Foulkes estimate = -4362.27337650 Ry estimated scf accuracy < 57.86567645 Ry total magnetization = 0.92 Bohr mag/cell absolute magnetization = 1.65 Bohr mag/cell iteration #188 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.1 total cpu time spent up to now is 96524.0 secs total energy = -4358.30555668 Ry Harris-Foulkes estimate = -4361.93709495 Ry estimated scf accuracy < 65.97788901 Ry total magnetization = 0.89 Bohr mag/cell absolute magnetization = 1.50 Bohr mag/cell iteration #189 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 17.8 total cpu time spent up to now is 97170.9 secs total energy = -4358.08915112 Ry Harris-Foulkes estimate = -4362.53495386 Ry estimated scf accuracy < 65.56478565 Ry total magnetization = 0.52 Bohr mag/cell absolute magnetization = 1.51 Bohr mag/cell iteration #190 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.9 total cpu time spent up to now is 97807.7 secs total energy = -4357.63108116 Ry Harris-Foulkes estimate = -4362.20250178 Ry estimated scf accuracy < 77.60906097 Ry total magnetization = 0.87 Bohr mag/cell absolute magnetization = 1.28 Bohr mag/cell iteration #191 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.5 total cpu time spent up to now is 98441.5 secs total energy = -4358.08120460 Ry Harris-Foulkes estimate = -4362.27039513 Ry estimated scf accuracy < 63.96491811 Ry total magnetization = 1.21 Bohr mag/cell absolute magnetization = 1.98 Bohr mag/cell iteration #192 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.0 total cpu time spent up to now is 99082.7 secs total energy = -4357.20506445 Ry Harris-Foulkes estimate = -4362.88719903 Ry estimated scf accuracy < 104.69835191 Ry total magnetization = 0.57 Bohr mag/cell absolute magnetization = 0.93 Bohr mag/cell iteration #193 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.4 total cpu time spent up to now is 99735.0 secs total energy = -4358.44504894 Ry Harris-Foulkes estimate = -4363.50742126 Ry estimated scf accuracy < 65.68920633 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.79 Bohr mag/cell iteration #194 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.2 total cpu time spent up to now is 100380.4 secs total energy = -4357.09693868 Ry Harris-Foulkes estimate = -4362.28916137 Ry estimated scf accuracy < 91.28009043 Ry total magnetization = 0.60 Bohr mag/cell absolute magnetization = 0.97 Bohr mag/cell iteration #195 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 18.2 total cpu time spent up to now is 101035.3 secs total energy = -4358.15201804 Ry Harris-Foulkes estimate = -4362.58485451 Ry estimated scf accuracy < 67.08035272 Ry total magnetization = 0.49 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration #196 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 101664.3 secs total energy = -4357.52793246 Ry Harris-Foulkes estimate = -4361.95640330 Ry estimated scf accuracy < 70.75642106 Ry total magnetization = 0.82 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell iteration #197 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.2 total cpu time spent up to now is 102287.2 secs total energy = -4358.03532022 Ry Harris-Foulkes estimate = -4362.57416950 Ry estimated scf accuracy < 75.54753880 Ry total magnetization = 0.49 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell iteration #198 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 13.9 total cpu time spent up to now is 102911.6 secs total energy = -4357.76915398 Ry Harris-Foulkes estimate = -4362.68673659 Ry estimated scf accuracy < 84.66871202 Ry total magnetization = 0.45 Bohr mag/cell absolute magnetization = 0.70 Bohr mag/cell iteration #199 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 15.8 total cpu time spent up to now is 103552.0 secs total energy = -4357.51849544 Ry Harris-Foulkes estimate = -4363.25282501 Ry estimated scf accuracy < 82.94129597 Ry total magnetization = 0.35 Bohr mag/cell absolute magnetization = 0.61 Bohr mag/cell iteration #200 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.4 Magnetic moment per site: atom: 1 charge: 2.6527 magn: -0.0020 constr: 0.0000 atom: 2 charge: 2.6663 magn: 0.0019 constr: 0.0000 atom: 3 charge: 2.6537 magn: -0.0025 constr: 0.0000 atom: 4 charge: 2.6653 magn: 0.0038 constr: 0.0000 atom: 5 charge: 14.7830 magn: 0.0491 constr: 0.0000 atom: 6 charge: 14.6870 magn: 0.0500 constr: 0.0000 atom: 7 charge: 14.7290 magn: 0.0651 constr: 0.0000 atom: 8 charge: 14.7581 magn: 0.0456 constr: 0.0000 atom: 9 charge: 14.8061 magn: 0.0570 constr: 0.0000 atom: 10 charge: 14.9023 magn: 0.3684 constr: 0.0000 atom: 11 charge: 14.6826 magn: 0.0580 constr: 0.0000 atom: 12 charge: 14.7385 magn: 0.0597 constr: 0.0000 atom: 13 charge: 14.7828 magn: -0.1127 constr: 0.0000 atom: 14 charge: 14.7379 magn: 0.0193 constr: 0.0000 atom: 15 charge: 15.0704 magn: 0.0360 constr: 0.0000 atom: 16 charge: 14.7237 magn: -0.0286 constr: 0.0000 atom: 17 charge: 3.2522 magn: 0.0013 constr: 0.0000 atom: 18 charge: 3.2463 magn: -0.0041 constr: 0.0000 atom: 19 charge: 3.2538 magn: -0.0007 constr: 0.0000 atom: 20 charge: 3.2335 magn: 0.0028 constr: 0.0000 atom: 21 charge: 3.2480 magn: 0.0050 constr: 0.0000 atom: 22 charge: 3.2479 magn: -0.0005 constr: 0.0000 atom: 23 charge: 3.2450 magn: 0.0004 constr: 0.0000 atom: 24 charge: 3.2382 magn: 0.0031 constr: 0.0000 atom: 25 charge: 3.2870 magn: -0.0006 constr: 0.0000 atom: 26 charge: 3.2733 magn: 0.0010 constr: 0.0000 atom: 27 charge: 3.2588 magn: 0.0005 constr: 0.0000 atom: 28 charge: 3.2818 magn: 0.0012 constr: 0.0000 atom: 29 charge: 3.2739 magn: -0.0000 constr: 0.0000 atom: 30 charge: 3.2665 magn: -0.0011 constr: 0.0000 atom: 31 charge: 3.2604 magn: 0.0001 constr: 0.0000 atom: 32 charge: 3.2795 magn: 0.0003 constr: 0.0000 total cpu time spent up to now is 104194.0 secs total energy = -4356.68871322 Ry Harris-Foulkes estimate = -4363.09509621 Ry estimated scf accuracy < 103.26738742 Ry total magnetization = 0.37 Bohr mag/cell absolute magnetization = 0.54 Bohr mag/cell iteration #201 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.8 total cpu time spent up to now is 104841.0 secs total energy = -4357.61534321 Ry Harris-Foulkes estimate = -4363.98147254 Ry estimated scf accuracy < 89.30360475 Ry total magnetization = 0.30 Bohr mag/cell absolute magnetization = 0.62 Bohr mag/cell iteration #202 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.0 total cpu time spent up to now is 105484.6 secs total energy = -4357.15119192 Ry Harris-Foulkes estimate = -4362.86850759 Ry estimated scf accuracy < 112.42143069 Ry total magnetization = 0.26 Bohr mag/cell absolute magnetization = 0.42 Bohr mag/cell iteration #203 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.8 total cpu time spent up to now is 106102.4 secs total energy = -4358.42780478 Ry Harris-Foulkes estimate = -4362.90759913 Ry estimated scf accuracy < 63.55633119 Ry total magnetization = 0.61 Bohr mag/cell absolute magnetization = 0.82 Bohr mag/cell iteration #204 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.6 total cpu time spent up to now is 106752.0 secs total energy = -4356.64021748 Ry Harris-Foulkes estimate = -4362.93227792 Ry estimated scf accuracy < 105.53683085 Ry total magnetization = 0.24 Bohr mag/cell absolute magnetization = 0.41 Bohr mag/cell iteration #205 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.6 total cpu time spent up to now is 107387.1 secs total energy = -4357.53875847 Ry Harris-Foulkes estimate = -4362.79969624 Ry estimated scf accuracy < 81.06387816 Ry total magnetization = 0.24 Bohr mag/cell absolute magnetization = 0.50 Bohr mag/cell iteration #206 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 14.8 total cpu time spent up to now is 108041.3 secs total energy = -4356.66415401 Ry Harris-Foulkes estimate = -4363.37882700 Ry estimated scf accuracy < 101.26989995 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.39 Bohr mag/cell iteration #207 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 108688.4 secs total energy = -4357.72291162 Ry Harris-Foulkes estimate = -4362.97491348 Ry estimated scf accuracy < 84.58913338 Ry total magnetization = 0.21 Bohr mag/cell absolute magnetization = 0.32 Bohr mag/cell iteration #208 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 109329.0 secs total energy = -4357.52195747 Ry Harris-Foulkes estimate = -4362.98142677 Ry estimated scf accuracy < 87.50847537 Ry total magnetization = 0.22 Bohr mag/cell absolute magnetization = 0.33 Bohr mag/cell iteration #209 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.2 total cpu time spent up to now is 109965.8 secs total energy = -4357.25549831 Ry Harris-Foulkes estimate = -4363.52074756 Ry estimated scf accuracy < 93.99163275 Ry total magnetization = 0.18 Bohr mag/cell absolute magnetization = 0.26 Bohr mag/cell iteration #210 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 14.1 total cpu time spent up to now is 110628.6 secs total energy = -4356.93290482 Ry Harris-Foulkes estimate = -4362.64367350 Ry estimated scf accuracy < 99.32936881 Ry total magnetization = 0.17 Bohr mag/cell absolute magnetization = 0.25 Bohr mag/cell iteration #211 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.5 total cpu time spent up to now is 111283.9 secs total energy = -4357.73195525 Ry Harris-Foulkes estimate = -4363.40992945 Ry estimated scf accuracy < 88.34438916 Ry total magnetization = 0.11 Bohr mag/cell absolute magnetization = 0.24 Bohr mag/cell iteration #212 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 111928.5 secs total energy = -4356.83947601 Ry Harris-Foulkes estimate = -4362.90308624 Ry estimated scf accuracy < 114.63920096 Ry total magnetization = 0.13 Bohr mag/cell absolute magnetization = 0.20 Bohr mag/cell iteration #213 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.2 total cpu time spent up to now is 112579.8 secs total energy = -4358.18283864 Ry Harris-Foulkes estimate = -4364.14006074 Ry estimated scf accuracy < 79.45491434 Ry total magnetization = 0.22 Bohr mag/cell absolute magnetization = 0.30 Bohr mag/cell iteration #214 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 113244.6 secs total energy = -4356.49770741 Ry Harris-Foulkes estimate = -4363.07019478 Ry estimated scf accuracy < 105.23044426 Ry total magnetization = 0.11 Bohr mag/cell absolute magnetization = 0.17 Bohr mag/cell iteration #215 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.5 total cpu time spent up to now is 113890.6 secs total energy = -4357.52715410 Ry Harris-Foulkes estimate = -4363.14664286 Ry estimated scf accuracy < 86.50101877 Ry total magnetization = 0.12 Bohr mag/cell absolute magnetization = 0.22 Bohr mag/cell iteration #216 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.5 total cpu time spent up to now is 114537.4 secs total energy = -4356.63680400 Ry Harris-Foulkes estimate = -4362.91943669 Ry estimated scf accuracy < 99.61986626 Ry total magnetization = 0.11 Bohr mag/cell absolute magnetization = 0.18 Bohr mag/cell iteration #217 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.9 total cpu time spent up to now is 115184.3 secs total energy = -4357.53006072 Ry Harris-Foulkes estimate = -4363.26428623 Ry estimated scf accuracy < 91.03266753 Ry total magnetization = 0.09 Bohr mag/cell absolute magnetization = 0.13 Bohr mag/cell iteration #218 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 16.1 total cpu time spent up to now is 115837.9 secs total energy = -4357.53701490 Ry Harris-Foulkes estimate = -4363.16046305 Ry estimated scf accuracy < 89.44207296 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 0.15 Bohr mag/cell iteration #219 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 116465.7 secs total energy = -4357.04945650 Ry Harris-Foulkes estimate = -4363.05216941 Ry estimated scf accuracy < 94.24608810 Ry total magnetization = 0.08 Bohr mag/cell absolute magnetization = 0.11 Bohr mag/cell iteration #220 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.5 total cpu time spent up to now is 117115.7 secs total energy = -4356.47245484 Ry Harris-Foulkes estimate = -4363.23324104 Ry estimated scf accuracy < 109.23904304 Ry total magnetization = 0.06 Bohr mag/cell absolute magnetization = 0.10 Bohr mag/cell iteration #221 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.2 total cpu time spent up to now is 117767.0 secs total energy = -4357.56628550 Ry Harris-Foulkes estimate = -4364.31588119 Ry estimated scf accuracy < 96.24284431 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration #222 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 118420.9 secs total energy = -4356.91555480 Ry Harris-Foulkes estimate = -4363.04028082 Ry estimated scf accuracy < 116.17364775 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration #223 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 119057.4 secs total energy = -4358.00661320 Ry Harris-Foulkes estimate = -4363.40796606 Ry estimated scf accuracy < 85.14854761 Ry total magnetization = 0.08 Bohr mag/cell absolute magnetization = 0.11 Bohr mag/cell iteration #224 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 12.5 total cpu time spent up to now is 119722.2 secs total energy = -4356.50924072 Ry Harris-Foulkes estimate = -4363.16950770 Ry estimated scf accuracy < 106.09720159 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration #225 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.5 total cpu time spent up to now is 120365.9 secs total energy = -4357.44521049 Ry Harris-Foulkes estimate = -4363.21573664 Ry estimated scf accuracy < 90.33812152 Ry total magnetization = 0.07 Bohr mag/cell absolute magnetization = 0.10 Bohr mag/cell iteration #226 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.5 total cpu time spent up to now is 121028.8 secs total energy = -4356.31762875 Ry Harris-Foulkes estimate = -4363.20657838 Ry estimated scf accuracy < 106.61808674 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration #227 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.0 total cpu time spent up to now is 121679.4 secs total energy = -4357.21825211 Ry Harris-Foulkes estimate = -4363.88144745 Ry estimated scf accuracy < 106.69775609 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration #228 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 122334.0 secs total energy = -4357.34566816 Ry Harris-Foulkes estimate = -4363.56959633 Ry estimated scf accuracy < 93.52375027 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration #229 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 7.8 total cpu time spent up to now is 122971.1 secs total energy = -4356.75044279 Ry Harris-Foulkes estimate = -4363.39505954 Ry estimated scf accuracy < 101.98720248 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration #230 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.8 total cpu time spent up to now is 123625.7 secs total energy = -4356.66065107 Ry Harris-Foulkes estimate = -4363.21179775 Ry estimated scf accuracy < 106.78203714 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration #231 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.9 total cpu time spent up to now is 124260.8 secs total energy = -4357.70032897 Ry Harris-Foulkes estimate = -4363.70954018 Ry estimated scf accuracy < 91.93201861 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration #232 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.2 total cpu time spent up to now is 124903.8 secs total energy = -4356.89687853 Ry Harris-Foulkes estimate = -4362.87123186 Ry estimated scf accuracy < 110.87111353 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration #233 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.8 total cpu time spent up to now is 125546.4 secs total energy = -4357.54884332 Ry Harris-Foulkes estimate = -4363.72338104 Ry estimated scf accuracy < 101.83644145 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration #234 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 13.2 total cpu time spent up to now is 126214.9 secs total energy = -4356.42097475 Ry Harris-Foulkes estimate = -4363.25288248 Ry estimated scf accuracy < 105.83590250 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration #235 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.8 total cpu time spent up to now is 126871.3 secs total energy = -4357.15697824 Ry Harris-Foulkes estimate = -4363.85626112 Ry estimated scf accuracy < 109.43336371 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration #236 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.8 total cpu time spent up to now is 127528.3 secs total energy = -4356.28494122 Ry Harris-Foulkes estimate = -4363.27531298 Ry estimated scf accuracy < 106.75134943 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration #237 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.4 total cpu time spent up to now is 128177.0 secs total energy = -4357.12540374 Ry Harris-Foulkes estimate = -4364.05647286 Ry estimated scf accuracy < 113.16404605 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration #238 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.9 total cpu time spent up to now is 128827.4 secs total energy = -4357.31608310 Ry Harris-Foulkes estimate = -4364.00392351 Ry estimated scf accuracy < 98.75360949 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration #239 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 7.8 total cpu time spent up to now is 129460.6 secs total energy = -4356.66963890 Ry Harris-Foulkes estimate = -4363.32930571 Ry estimated scf accuracy < 101.25660101 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration #240 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 130109.9 secs total energy = -4356.58446957 Ry Harris-Foulkes estimate = -4363.25471010 Ry estimated scf accuracy < 105.44264939 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration #241 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.2 total cpu time spent up to now is 130753.9 secs total energy = -4357.51305180 Ry Harris-Foulkes estimate = -4364.09429894 Ry estimated scf accuracy < 96.07540310 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration #242 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.0 total cpu time spent up to now is 131414.3 secs total energy = -4356.85551729 Ry Harris-Foulkes estimate = -4363.04988973 Ry estimated scf accuracy < 110.78266896 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration #243 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.5 total cpu time spent up to now is 132062.9 secs total energy = -4357.32654003 Ry Harris-Foulkes estimate = -4363.38261187 Ry estimated scf accuracy < 103.87137851 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration #244 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.32E-07, avg # of iterations = 12.5 total cpu time spent up to now is 132712.2 secs total energy = -4356.43693889 Ry Harris-Foulkes estimate = -4363.30384650 Ry estimated scf accuracy < 106.67198980 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration #245 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.8 total cpu time spent up to now is 133359.4 secs total energy = -4357.04240391 Ry Harris-Foulkes estimate = -4363.93367059 Ry estimated scf accuracy < 120.88763175 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration #246 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.2 total cpu time spent up to now is 134025.3 secs total energy = -4356.21504497 Ry Harris-Foulkes estimate = -4363.41947110 Ry estimated scf accuracy < 108.09381106 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration #247 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 134684.5 secs total energy = -4357.12323719 Ry Harris-Foulkes estimate = -4364.40623099 Ry estimated scf accuracy < 118.20954786 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration #248 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.2 total cpu time spent up to now is 135315.4 secs total energy = -4357.35315210 Ry Harris-Foulkes estimate = -4364.23122746 Ry estimated scf accuracy < 101.38696590 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration #249 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 135944.5 secs total energy = -4356.51990774 Ry Harris-Foulkes estimate = -4363.42726597 Ry estimated scf accuracy < 102.81932364 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration #250 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.2 total cpu time spent up to now is 136589.7 secs total energy = -4356.56564923 Ry Harris-Foulkes estimate = -4363.32867809 Ry estimated scf accuracy < 105.31557206 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration #251 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.0 total cpu time spent up to now is 137216.2 secs total energy = -4357.43448775 Ry Harris-Foulkes estimate = -4364.07480302 Ry estimated scf accuracy < 97.52221849 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration #252 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.2 total cpu time spent up to now is 137852.2 secs total energy = -4356.81059807 Ry Harris-Foulkes estimate = -4363.08958212 Ry estimated scf accuracy < 108.49061296 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration #253 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.0 total cpu time spent up to now is 138495.2 secs total energy = -4357.11802703 Ry Harris-Foulkes estimate = -4363.40806658 Ry estimated scf accuracy < 106.58689393 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration #254 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.8 total cpu time spent up to now is 139125.3 secs total energy = -4356.38274968 Ry Harris-Foulkes estimate = -4363.36386288 Ry estimated scf accuracy < 107.47370116 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #255 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.2 total cpu time spent up to now is 139761.7 secs total energy = -4357.01421647 Ry Harris-Foulkes estimate = -4364.10842224 Ry estimated scf accuracy < 125.48459734 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #256 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.5 total cpu time spent up to now is 140401.0 secs total energy = -4356.16515707 Ry Harris-Foulkes estimate = -4363.53855432 Ry estimated scf accuracy < 109.48968636 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #257 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 141038.5 secs total energy = -4357.21570506 Ry Harris-Foulkes estimate = -4364.50006263 Ry estimated scf accuracy < 119.49653778 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #258 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.2 total cpu time spent up to now is 141670.9 secs total energy = -4357.45520179 Ry Harris-Foulkes estimate = -4364.19886911 Ry estimated scf accuracy < 101.38447526 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #259 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.5 total cpu time spent up to now is 142305.0 secs total energy = -4356.46329702 Ry Harris-Foulkes estimate = -4363.42458804 Ry estimated scf accuracy < 102.78430556 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #260 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.2 total cpu time spent up to now is 142947.7 secs total energy = -4356.54321561 Ry Harris-Foulkes estimate = -4363.30058585 Ry estimated scf accuracy < 104.58105967 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #261 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.0 total cpu time spent up to now is 143585.5 secs total energy = -4357.37176405 Ry Harris-Foulkes estimate = -4364.13004312 Ry estimated scf accuracy < 98.98041392 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #262 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.2 total cpu time spent up to now is 144238.6 secs total energy = -4356.72623175 Ry Harris-Foulkes estimate = -4363.18932954 Ry estimated scf accuracy < 108.65635782 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #263 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 14.8 total cpu time spent up to now is 144897.2 secs total energy = -4356.98254881 Ry Harris-Foulkes estimate = -4363.50679062 Ry estimated scf accuracy < 108.63858927 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #264 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 145536.8 secs total energy = -4356.35460020 Ry Harris-Foulkes estimate = -4363.39853208 Ry estimated scf accuracy < 107.91687184 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #265 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.0 total cpu time spent up to now is 146187.9 secs total energy = -4357.06042192 Ry Harris-Foulkes estimate = -4364.11847990 Ry estimated scf accuracy < 126.07400813 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #266 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.6 total cpu time spent up to now is 146837.3 secs total energy = -4356.20649209 Ry Harris-Foulkes estimate = -4363.51132938 Ry estimated scf accuracy < 108.64573220 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #267 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 147486.5 secs total energy = -4357.30697061 Ry Harris-Foulkes estimate = -4364.47830242 Ry estimated scf accuracy < 119.42683332 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #268 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.0 total cpu time spent up to now is 148117.5 secs total energy = -4357.51578638 Ry Harris-Foulkes estimate = -4364.11901835 Ry estimated scf accuracy < 100.81619805 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #269 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.5 total cpu time spent up to now is 148751.2 secs total energy = -4356.39762187 Ry Harris-Foulkes estimate = -4363.46543592 Ry estimated scf accuracy < 103.34022703 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #270 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 149397.5 secs total energy = -4356.49901400 Ry Harris-Foulkes estimate = -4363.34863620 Ry estimated scf accuracy < 105.34534543 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #271 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.0 total cpu time spent up to now is 150034.2 secs total energy = -4357.35426706 Ry Harris-Foulkes estimate = -4364.14842951 Ry estimated scf accuracy < 99.63218499 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #272 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.2 total cpu time spent up to now is 150680.8 secs total energy = -4356.68935371 Ry Harris-Foulkes estimate = -4363.24106426 Ry estimated scf accuracy < 108.70430802 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #273 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.0 total cpu time spent up to now is 151340.6 secs total energy = -4356.92593253 Ry Harris-Foulkes estimate = -4363.52630491 Ry estimated scf accuracy < 108.96411145 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #274 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.0 total cpu time spent up to now is 151976.9 secs total energy = -4356.33218549 Ry Harris-Foulkes estimate = -4363.43444080 Ry estimated scf accuracy < 108.45601312 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #275 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 152622.4 secs total energy = -4357.08971308 Ry Harris-Foulkes estimate = -4364.11339577 Ry estimated scf accuracy < 126.21424438 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #276 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 153281.5 secs total energy = -4356.24192447 Ry Harris-Foulkes estimate = -4363.49445005 Ry estimated scf accuracy < 107.98656358 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #277 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 153930.0 secs total energy = -4357.36458146 Ry Harris-Foulkes estimate = -4364.43355275 Ry estimated scf accuracy < 119.00353976 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #278 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.0 total cpu time spent up to now is 154560.8 secs total energy = -4357.53743564 Ry Harris-Foulkes estimate = -4364.07722218 Ry estimated scf accuracy < 100.47411265 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #279 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.5 total cpu time spent up to now is 155197.3 secs total energy = -4356.36531763 Ry Harris-Foulkes estimate = -4363.50590007 Ry estimated scf accuracy < 103.81504054 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #280 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 155843.8 secs total energy = -4356.48993369 Ry Harris-Foulkes estimate = -4363.35643922 Ry estimated scf accuracy < 105.48605808 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #281 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.0 total cpu time spent up to now is 156478.5 secs total energy = -4357.36458275 Ry Harris-Foulkes estimate = -4364.13041426 Ry estimated scf accuracy < 99.62017689 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #282 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.2 total cpu time spent up to now is 157122.3 secs total energy = -4356.67238021 Ry Harris-Foulkes estimate = -4363.25871754 Ry estimated scf accuracy < 108.54181589 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #283 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 157777.9 secs total energy = -4356.89437881 Ry Harris-Foulkes estimate = -4363.55117158 Ry estimated scf accuracy < 109.27416063 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #284 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.2 total cpu time spent up to now is 158410.0 secs total energy = -4356.32665790 Ry Harris-Foulkes estimate = -4363.45572695 Ry estimated scf accuracy < 108.71970354 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #285 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 159056.9 secs total energy = -4357.10760440 Ry Harris-Foulkes estimate = -4364.10569903 Ry estimated scf accuracy < 126.26277982 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #286 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 159708.0 secs total energy = -4356.26507640 Ry Harris-Foulkes estimate = -4363.49169690 Ry estimated scf accuracy < 107.66755768 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #287 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 160353.9 secs total energy = -4357.39678549 Ry Harris-Foulkes estimate = -4364.39777146 Ry estimated scf accuracy < 118.62967187 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #288 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.0 total cpu time spent up to now is 160976.1 secs total energy = -4357.54599929 Ry Harris-Foulkes estimate = -4364.04046157 Ry estimated scf accuracy < 100.14367514 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #289 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.5 total cpu time spent up to now is 161606.5 secs total energy = -4356.35630608 Ry Harris-Foulkes estimate = -4363.52562365 Ry estimated scf accuracy < 103.91804496 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #290 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.5 total cpu time spent up to now is 162250.7 secs total energy = -4356.48736966 Ry Harris-Foulkes estimate = -4363.36223792 Ry estimated scf accuracy < 105.63901226 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #291 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.0 total cpu time spent up to now is 162882.2 secs total energy = -4357.37755592 Ry Harris-Foulkes estimate = -4364.10764815 Ry estimated scf accuracy < 99.36663413 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #292 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.2 total cpu time spent up to now is 163527.6 secs total energy = -4356.66511460 Ry Harris-Foulkes estimate = -4363.26649717 Ry estimated scf accuracy < 108.45895536 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #293 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 164185.5 secs total energy = -4356.88464434 Ry Harris-Foulkes estimate = -4363.56481825 Ry estimated scf accuracy < 109.39402904 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #294 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.2 total cpu time spent up to now is 164825.3 secs total energy = -4356.33128892 Ry Harris-Foulkes estimate = -4363.46320000 Ry estimated scf accuracy < 108.76235808 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #295 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 165469.9 secs total energy = -4357.11960818 Ry Harris-Foulkes estimate = -4364.10623456 Ry estimated scf accuracy < 126.39744614 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #296 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 166126.0 secs total energy = -4356.28575925 Ry Harris-Foulkes estimate = -4363.48528444 Ry estimated scf accuracy < 107.40478006 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #297 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 166773.9 secs total energy = -4357.41236662 Ry Harris-Foulkes estimate = -4364.37068386 Ry estimated scf accuracy < 118.33047527 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #298 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.0 total cpu time spent up to now is 167404.8 secs total energy = -4357.54503743 Ry Harris-Foulkes estimate = -4364.01842818 Ry estimated scf accuracy < 99.92567389 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #299 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.5 total cpu time spent up to now is 168037.2 secs total energy = -4356.35559488 Ry Harris-Foulkes estimate = -4363.54063712 Ry estimated scf accuracy < 103.95643701 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #300 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 Magnetic moment per site: atom: 1 charge: 2.6539 magn: -0.0000 constr: 0.0000 atom: 2 charge: 2.6654 magn: 0.0000 constr: 0.0000 atom: 3 charge: 2.6514 magn: -0.0000 constr: 0.0000 atom: 4 charge: 2.6653 magn: 0.0000 constr: 0.0000 atom: 5 charge: 14.7942 magn: 0.0000 constr: 0.0000 atom: 6 charge: 14.6252 magn: 0.0000 constr: 0.0000 atom: 7 charge: 14.6649 magn: 0.0000 constr: 0.0000 atom: 8 charge: 14.6805 magn: 0.0000 constr: 0.0000 atom: 9 charge: 14.8169 magn: 0.0000 constr: 0.0000 atom: 10 charge: 14.9502 magn: 0.0000 constr: 0.0000 atom: 11 charge: 14.6105 magn: 0.0000 constr: 0.0000 atom: 12 charge: 14.7671 magn: 0.0000 constr: 0.0000 atom: 13 charge: 14.8339 magn: -0.0000 constr: 0.0000 atom: 14 charge: 14.6685 magn: 0.0000 constr: 0.0000 atom: 15 charge: 14.9530 magn: 0.0000 constr: 0.0000 atom: 16 charge: 14.7179 magn: -0.0000 constr: 0.0000 atom: 17 charge: 3.2641 magn: 0.0000 constr: 0.0000 atom: 18 charge: 3.2511 magn: 0.0000 constr: 0.0000 atom: 19 charge: 3.2657 magn: 0.0000 constr: 0.0000 atom: 20 charge: 3.2506 magn: 0.0000 constr: 0.0000 atom: 21 charge: 3.2497 magn: 0.0000 constr: 0.0000 atom: 22 charge: 3.2623 magn: -0.0000 constr: 0.0000 atom: 23 charge: 3.2535 magn: 0.0000 constr: 0.0000 atom: 24 charge: 3.2600 magn: 0.0000 constr: 0.0000 atom: 25 charge: 3.3002 magn: -0.0000 constr: 0.0000 atom: 26 charge: 3.2839 magn: 0.0000 constr: 0.0000 atom: 27 charge: 3.2780 magn: 0.0000 constr: 0.0000 atom: 28 charge: 3.2873 magn: 0.0000 constr: 0.0000 atom: 29 charge: 3.2901 magn: 0.0000 constr: 0.0000 atom: 30 charge: 3.2766 magn: 0.0000 constr: 0.0000 atom: 31 charge: 3.2741 magn: 0.0000 constr: 0.0000 atom: 32 charge: 3.2895 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 168684.5 secs total energy = -4356.48906966 Ry Harris-Foulkes estimate = -4363.36635690 Ry estimated scf accuracy < 105.76995722 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #301 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.8 total cpu time spent up to now is 169320.9 secs total energy = -4357.38589363 Ry Harris-Foulkes estimate = -4364.08337781 Ry estimated scf accuracy < 99.04772093 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #302 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.5 total cpu time spent up to now is 169973.5 secs total energy = -4356.66456719 Ry Harris-Foulkes estimate = -4363.26526415 Ry estimated scf accuracy < 108.34253168 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #303 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 170637.1 secs total energy = -4356.88513143 Ry Harris-Foulkes estimate = -4363.57448942 Ry estimated scf accuracy < 109.46524538 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #304 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.2 total cpu time spent up to now is 171275.6 secs total energy = -4356.33863154 Ry Harris-Foulkes estimate = -4363.46878602 Ry estimated scf accuracy < 108.78893141 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #305 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 171928.8 secs total energy = -4357.12892992 Ry Harris-Foulkes estimate = -4364.11088148 Ry estimated scf accuracy < 126.57903947 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #306 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 172582.7 secs total energy = -4356.29942639 Ry Harris-Foulkes estimate = -4363.47991621 Ry estimated scf accuracy < 107.25204308 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #307 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 173232.0 secs total energy = -4357.41693143 Ry Harris-Foulkes estimate = -4364.35812988 Ry estimated scf accuracy < 118.17868500 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #308 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.0 total cpu time spent up to now is 173856.3 secs total energy = -4357.54054714 Ry Harris-Foulkes estimate = -4364.00768243 Ry estimated scf accuracy < 99.80298785 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #309 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.2 total cpu time spent up to now is 174490.7 secs total energy = -4356.35994529 Ry Harris-Foulkes estimate = -4363.55049964 Ry estimated scf accuracy < 103.93380119 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #310 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 175139.8 secs total energy = -4356.49170679 Ry Harris-Foulkes estimate = -4363.36764846 Ry estimated scf accuracy < 105.86495240 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #311 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.8 total cpu time spent up to now is 175778.8 secs total energy = -4357.38567834 Ry Harris-Foulkes estimate = -4364.06305934 Ry estimated scf accuracy < 98.78923989 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #312 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.5 total cpu time spent up to now is 176430.1 secs total energy = -4356.66522118 Ry Harris-Foulkes estimate = -4363.26344947 Ry estimated scf accuracy < 108.29445792 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #313 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.5 total cpu time spent up to now is 177094.1 secs total energy = -4356.89106984 Ry Harris-Foulkes estimate = -4363.58128989 Ry estimated scf accuracy < 109.50219713 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #314 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.2 total cpu time spent up to now is 177725.8 secs total energy = -4356.34747009 Ry Harris-Foulkes estimate = -4363.47106633 Ry estimated scf accuracy < 108.77301780 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #315 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 178366.2 secs total energy = -4357.13696734 Ry Harris-Foulkes estimate = -4364.11780793 Ry estimated scf accuracy < 126.78019841 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #316 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 179011.2 secs total energy = -4356.30722669 Ry Harris-Foulkes estimate = -4363.47641719 Ry estimated scf accuracy < 107.18967352 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #317 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 179649.0 secs total energy = -4357.41623710 Ry Harris-Foulkes estimate = -4364.35530535 Ry estimated scf accuracy < 118.13038817 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #318 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 180263.0 secs total energy = -4357.53556420 Ry Harris-Foulkes estimate = -4364.00484247 Ry estimated scf accuracy < 99.75261684 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #319 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.2 total cpu time spent up to now is 180887.1 secs total energy = -4356.36554347 Ry Harris-Foulkes estimate = -4363.55709334 Ry estimated scf accuracy < 103.88664843 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #320 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 181526.4 secs total energy = -4356.49249364 Ry Harris-Foulkes estimate = -4363.36961637 Ry estimated scf accuracy < 105.97822033 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #321 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.8 total cpu time spent up to now is 182161.6 secs total energy = -4357.37743969 Ry Harris-Foulkes estimate = -4364.04846019 Ry estimated scf accuracy < 98.64823609 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #322 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.5 total cpu time spent up to now is 182804.2 secs total energy = -4356.66636088 Ry Harris-Foulkes estimate = -4363.26078991 Ry estimated scf accuracy < 108.27379519 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #323 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.5 total cpu time spent up to now is 183462.4 secs total energy = -4356.89860064 Ry Harris-Foulkes estimate = -4363.58641510 Ry estimated scf accuracy < 109.52690424 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #324 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 184097.0 secs total energy = -4356.35521165 Ry Harris-Foulkes estimate = -4363.47318762 Ry estimated scf accuracy < 108.76891455 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #325 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 184740.3 secs total energy = -4357.14430681 Ry Harris-Foulkes estimate = -4364.12533629 Ry estimated scf accuracy < 126.97546970 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #326 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.2 total cpu time spent up to now is 185388.4 secs total energy = -4356.31009073 Ry Harris-Foulkes estimate = -4363.47538855 Ry estimated scf accuracy < 107.19597034 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #327 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.2 total cpu time spent up to now is 186027.4 secs total energy = -4357.41333522 Ry Harris-Foulkes estimate = -4364.36011349 Ry estimated scf accuracy < 118.16600258 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #328 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 186641.7 secs total energy = -4357.53121370 Ry Harris-Foulkes estimate = -4364.00760729 Ry estimated scf accuracy < 99.75647382 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #329 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.2 total cpu time spent up to now is 187267.3 secs total energy = -4356.37093336 Ry Harris-Foulkes estimate = -4363.56264837 Ry estimated scf accuracy < 103.84489764 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #330 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 187906.0 secs total energy = -4356.49198390 Ry Harris-Foulkes estimate = -4363.37057787 Ry estimated scf accuracy < 106.07658820 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #331 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 188533.8 secs total energy = -4357.36307479 Ry Harris-Foulkes estimate = -4364.03809306 Ry estimated scf accuracy < 98.61879369 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #332 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.2 total cpu time spent up to now is 189184.3 secs total energy = -4356.66659418 Ry Harris-Foulkes estimate = -4363.25879567 Ry estimated scf accuracy < 108.29296868 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #333 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.5 total cpu time spent up to now is 189846.6 secs total energy = -4356.90603106 Ry Harris-Foulkes estimate = -4363.59022287 Ry estimated scf accuracy < 109.54324348 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #334 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 190482.5 secs total energy = -4356.36130594 Ry Harris-Foulkes estimate = -4363.47496296 Ry estimated scf accuracy < 108.77113597 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #335 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 191124.3 secs total energy = -4357.15093891 Ry Harris-Foulkes estimate = -4364.13319174 Ry estimated scf accuracy < 127.16166794 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #336 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.2 total cpu time spent up to now is 191776.2 secs total energy = -4356.30953683 Ry Harris-Foulkes estimate = -4363.47660389 Ry estimated scf accuracy < 107.24850893 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #337 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.2 total cpu time spent up to now is 192411.5 secs total energy = -4357.41042065 Ry Harris-Foulkes estimate = -4364.36920682 Ry estimated scf accuracy < 118.25101030 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #338 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 193032.3 secs total energy = -4357.52839504 Ry Harris-Foulkes estimate = -4364.01347934 Ry estimated scf accuracy < 99.79349150 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #339 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.2 total cpu time spent up to now is 193657.3 secs total energy = -4356.37544688 Ry Harris-Foulkes estimate = -4363.56710373 Ry estimated scf accuracy < 103.80510353 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #340 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 194297.1 secs total energy = -4356.48973453 Ry Harris-Foulkes estimate = -4363.37194759 Ry estimated scf accuracy < 106.17966286 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #341 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 194928.3 secs total energy = -4357.34454831 Ry Harris-Foulkes estimate = -4364.03107527 Ry estimated scf accuracy < 98.68819068 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #342 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.0 total cpu time spent up to now is 195578.2 secs total energy = -4356.66577122 Ry Harris-Foulkes estimate = -4363.25720883 Ry estimated scf accuracy < 108.33345602 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #343 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.5 total cpu time spent up to now is 196239.2 secs total energy = -4356.91219991 Ry Harris-Foulkes estimate = -4363.59354763 Ry estimated scf accuracy < 109.56433349 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #344 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 196870.2 secs total energy = -4356.36531356 Ry Harris-Foulkes estimate = -4363.47695226 Ry estimated scf accuracy < 108.78684678 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #345 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 197512.9 secs total energy = -4357.15691185 Ry Harris-Foulkes estimate = -4364.14138926 Ry estimated scf accuracy < 127.34020401 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #346 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.2 total cpu time spent up to now is 198163.1 secs total energy = -4356.30690615 Ry Harris-Foulkes estimate = -4363.47937941 Ry estimated scf accuracy < 107.32510495 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #347 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.0 total cpu time spent up to now is 198801.6 secs total energy = -4357.40846135 Ry Harris-Foulkes estimate = -4364.38041768 Ry estimated scf accuracy < 118.36259898 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #348 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 199418.6 secs total energy = -4357.52707110 Ry Harris-Foulkes estimate = -4364.02104161 Ry estimated scf accuracy < 99.85019121 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #349 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 200041.1 secs total energy = -4356.37876962 Ry Harris-Foulkes estimate = -4363.57124987 Ry estimated scf accuracy < 103.77682232 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #350 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.0 total cpu time spent up to now is 200685.8 secs total energy = -4356.48640524 Ry Harris-Foulkes estimate = -4363.37320489 Ry estimated scf accuracy < 106.27487211 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #351 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 201315.5 secs total energy = -4357.32371586 Ry Harris-Foulkes estimate = -4364.02615285 Ry estimated scf accuracy < 98.82889671 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #352 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.2 total cpu time spent up to now is 201967.4 secs total energy = -4356.66374480 Ry Harris-Foulkes estimate = -4363.25636564 Ry estimated scf accuracy < 108.39398187 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #353 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.5 total cpu time spent up to now is 202631.4 secs total energy = -4356.91691934 Ry Harris-Foulkes estimate = -4363.59649479 Ry estimated scf accuracy < 109.58929877 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #354 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 203265.8 secs total energy = -4356.36743137 Ry Harris-Foulkes estimate = -4363.47914092 Ry estimated scf accuracy < 108.81186545 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #355 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 203908.1 secs total energy = -4357.16236194 Ry Harris-Foulkes estimate = -4364.14980180 Ry estimated scf accuracy < 127.51096852 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #356 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.0 total cpu time spent up to now is 204563.0 secs total energy = -4356.30323022 Ry Harris-Foulkes estimate = -4363.48289479 Ry estimated scf accuracy < 107.40880420 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #357 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.0 total cpu time spent up to now is 205204.1 secs total energy = -4357.40786919 Ry Harris-Foulkes estimate = -4364.39205896 Ry estimated scf accuracy < 118.48228667 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #358 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.8 total cpu time spent up to now is 205825.1 secs total energy = -4357.52713921 Ry Harris-Foulkes estimate = -4364.02915425 Ry estimated scf accuracy < 99.91544062 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #359 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.2 total cpu time spent up to now is 206447.8 secs total energy = -4356.38085824 Ry Harris-Foulkes estimate = -4363.57509412 Ry estimated scf accuracy < 103.75900213 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #360 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.8 total cpu time spent up to now is 207087.1 secs total energy = -4356.48218646 Ry Harris-Foulkes estimate = -4363.37488504 Ry estimated scf accuracy < 106.36972678 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #361 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 207715.6 secs total energy = -4357.30202944 Ry Harris-Foulkes estimate = -4364.02253298 Ry estimated scf accuracy < 99.01601278 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #362 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.0 total cpu time spent up to now is 208356.1 secs total energy = -4356.66073121 Ry Harris-Foulkes estimate = -4363.25618011 Ry estimated scf accuracy < 108.46712350 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #363 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.5 total cpu time spent up to now is 209007.8 secs total energy = -4356.92019789 Ry Harris-Foulkes estimate = -4363.59929004 Ry estimated scf accuracy < 109.61981144 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #364 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 209640.5 secs total energy = -4356.36798124 Ry Harris-Foulkes estimate = -4363.48165594 Ry estimated scf accuracy < 108.84442920 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #365 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 210289.5 secs total energy = -4357.16741929 Ry Harris-Foulkes estimate = -4364.15823395 Ry estimated scf accuracy < 127.67255713 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #366 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 14.8 total cpu time spent up to now is 210945.9 secs total energy = -4356.29915707 Ry Harris-Foulkes estimate = -4363.48657703 Ry estimated scf accuracy < 107.48912123 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #367 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.0 total cpu time spent up to now is 211589.3 secs total energy = -4357.40861045 Ry Harris-Foulkes estimate = -4364.40317088 Ry estimated scf accuracy < 118.59898341 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #368 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 212210.0 secs total energy = -4357.52823567 Ry Harris-Foulkes estimate = -4364.03717086 Ry estimated scf accuracy < 99.98224561 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #369 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 212841.0 secs total energy = -4356.38180645 Ry Harris-Foulkes estimate = -4363.57888048 Ry estimated scf accuracy < 103.75412174 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #370 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.8 total cpu time spent up to now is 213487.9 secs total energy = -4356.47749576 Ry Harris-Foulkes estimate = -4363.37685271 Ry estimated scf accuracy < 106.46180516 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #371 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.8 total cpu time spent up to now is 214114.6 secs total energy = -4357.28059288 Ry Harris-Foulkes estimate = -4364.01967213 Ry estimated scf accuracy < 99.22675602 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #372 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.0 total cpu time spent up to now is 214763.8 secs total energy = -4356.65697740 Ry Harris-Foulkes estimate = -4363.25664557 Ry estimated scf accuracy < 108.54986564 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #373 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.5 total cpu time spent up to now is 215426.6 secs total energy = -4356.92228932 Ry Harris-Foulkes estimate = -4363.60190405 Ry estimated scf accuracy < 109.65347966 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #374 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 216060.4 secs total energy = -4356.36741172 Ry Harris-Foulkes estimate = -4363.48449660 Ry estimated scf accuracy < 108.88143794 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #375 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 216701.2 secs total energy = -4357.17219533 Ry Harris-Foulkes estimate = -4364.16639779 Ry estimated scf accuracy < 127.82247195 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #376 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.0 total cpu time spent up to now is 217354.7 secs total energy = -4356.29506262 Ry Harris-Foulkes estimate = -4363.49004368 Ry estimated scf accuracy < 107.56048056 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #377 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.0 total cpu time spent up to now is 217994.7 secs total energy = -4357.41046067 Ry Harris-Foulkes estimate = -4364.41320367 Ry estimated scf accuracy < 118.70543913 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #378 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 218612.2 secs total energy = -4357.53002493 Ry Harris-Foulkes estimate = -4364.04465349 Ry estimated scf accuracy < 100.04562323 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #379 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 219230.7 secs total energy = -4356.38179463 Ry Harris-Foulkes estimate = -4363.58268662 Ry estimated scf accuracy < 103.76203802 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #380 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.8 total cpu time spent up to now is 219861.2 secs total energy = -4356.47257406 Ry Harris-Foulkes estimate = -4363.37924941 Ry estimated scf accuracy < 106.55402435 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #381 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 220479.0 secs total energy = -4357.26016081 Ry Harris-Foulkes estimate = -4364.01722928 Ry estimated scf accuracy < 99.44311220 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #382 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.0 total cpu time spent up to now is 221119.6 secs total energy = -4356.65277181 Ry Harris-Foulkes estimate = -4363.25767360 Ry estimated scf accuracy < 108.63903550 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #383 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 221767.7 secs total energy = -4356.92343573 Ry Harris-Foulkes estimate = -4363.60435087 Ry estimated scf accuracy < 109.68936207 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #384 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 222395.0 secs total energy = -4356.36616268 Ry Harris-Foulkes estimate = -4363.48760888 Ry estimated scf accuracy < 108.92002924 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #385 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 223030.4 secs total energy = -4357.17673829 Ry Harris-Foulkes estimate = -4364.17400727 Ry estimated scf accuracy < 127.95784955 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #386 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.0 total cpu time spent up to now is 223677.6 secs total energy = -4356.29112631 Ry Harris-Foulkes estimate = -4363.49313423 Ry estimated scf accuracy < 107.62118358 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #387 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.0 total cpu time spent up to now is 224309.0 secs total energy = -4357.41307168 Ry Harris-Foulkes estimate = -4364.42199786 Ry estimated scf accuracy < 118.79972178 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #388 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 224919.5 secs total energy = -4357.53215825 Ry Harris-Foulkes estimate = -4364.05139228 Ry estimated scf accuracy < 100.10320632 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #389 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 225535.0 secs total energy = -4356.38107724 Ry Harris-Foulkes estimate = -4363.58651307 Ry estimated scf accuracy < 103.78110693 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #390 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.8 total cpu time spent up to now is 226165.7 secs total energy = -4356.46768013 Ry Harris-Foulkes estimate = -4363.38195225 Ry estimated scf accuracy < 106.64511812 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #391 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 226788.6 secs total energy = -4357.24122951 Ry Harris-Foulkes estimate = -4364.01507011 Ry estimated scf accuracy < 99.65227607 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #392 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.8 total cpu time spent up to now is 227428.0 secs total energy = -4356.64839032 Ry Harris-Foulkes estimate = -4363.25913501 Ry estimated scf accuracy < 108.73191123 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #393 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 228078.1 secs total energy = -4356.92387914 Ry Harris-Foulkes estimate = -4363.60658932 Ry estimated scf accuracy < 109.72634613 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #394 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 228704.5 secs total energy = -4356.36458658 Ry Harris-Foulkes estimate = -4363.49089105 Ry estimated scf accuracy < 108.95807049 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #395 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 229338.5 secs total energy = -4357.18103766 Ry Harris-Foulkes estimate = -4364.18087556 Ry estimated scf accuracy < 128.07732291 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #396 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.0 total cpu time spent up to now is 229982.8 secs total energy = -4356.28742646 Ry Harris-Foulkes estimate = -4363.49579032 Ry estimated scf accuracy < 107.67141903 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #397 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.8 total cpu time spent up to now is 230612.4 secs total energy = -4357.41613383 Ry Harris-Foulkes estimate = -4364.42954452 Ry estimated scf accuracy < 118.88062035 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #398 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 231223.1 secs total energy = -4357.53437907 Ry Harris-Foulkes estimate = -4364.05731580 Ry estimated scf accuracy < 100.15371469 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #399 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 231838.7 secs total energy = -4356.37988517 Ry Harris-Foulkes estimate = -4363.59040297 Ry estimated scf accuracy < 103.80992045 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #400 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.8 Magnetic moment per site: atom: 1 charge: 2.6535 magn: -0.0000 constr: 0.0000 atom: 2 charge: 2.6651 magn: 0.0000 constr: 0.0000 atom: 3 charge: 2.6508 magn: -0.0000 constr: 0.0000 atom: 4 charge: 2.6650 magn: 0.0000 constr: 0.0000 atom: 5 charge: 14.7990 magn: 0.0000 constr: 0.0000 atom: 6 charge: 14.6273 magn: -0.0000 constr: 0.0000 atom: 7 charge: 14.6581 magn: 0.0000 constr: 0.0000 atom: 8 charge: 14.6756 magn: 0.0000 constr: 0.0000 atom: 9 charge: 14.8239 magn: 0.0000 constr: 0.0000 atom: 10 charge: 14.9346 magn: 0.0000 constr: 0.0000 atom: 11 charge: 14.6163 magn: 0.0000 constr: 0.0000 atom: 12 charge: 14.7817 magn: 0.0000 constr: 0.0000 atom: 13 charge: 14.8374 magn: -0.0000 constr: 0.0000 atom: 14 charge: 14.6707 magn: 0.0000 constr: 0.0000 atom: 15 charge: 14.9543 magn: 0.0000 constr: 0.0000 atom: 16 charge: 14.7176 magn: 0.0000 constr: 0.0000 atom: 17 charge: 3.2640 magn: -0.0000 constr: 0.0000 atom: 18 charge: 3.2520 magn: 0.0000 constr: 0.0000 atom: 19 charge: 3.2647 magn: 0.0000 constr: 0.0000 atom: 20 charge: 3.2493 magn: 0.0000 constr: 0.0000 atom: 21 charge: 3.2510 magn: 0.0000 constr: 0.0000 atom: 22 charge: 3.2622 magn: -0.0000 constr: 0.0000 atom: 23 charge: 3.2519 magn: 0.0000 constr: 0.0000 atom: 24 charge: 3.2595 magn: -0.0000 constr: 0.0000 atom: 25 charge: 3.2997 magn: -0.0000 constr: 0.0000 atom: 26 charge: 3.2826 magn: 0.0000 constr: 0.0000 atom: 27 charge: 3.2779 magn: 0.0000 constr: 0.0000 atom: 28 charge: 3.2888 magn: -0.0000 constr: 0.0000 atom: 29 charge: 3.2897 magn: 0.0000 constr: 0.0000 atom: 30 charge: 3.2777 magn: 0.0000 constr: 0.0000 atom: 31 charge: 3.2738 magn: 0.0000 constr: 0.0000 atom: 32 charge: 3.2885 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 232468.1 secs total energy = -4356.46298653 Ry Harris-Foulkes estimate = -4363.38489976 Ry estimated scf accuracy < 106.73456433 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #401 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.8 total cpu time spent up to now is 233091.6 secs total energy = -4357.22405030 Ry Harris-Foulkes estimate = -4364.01312263 Ry estimated scf accuracy < 99.84636000 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #402 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.8 total cpu time spent up to now is 233733.7 secs total energy = -4356.64407386 Ry Harris-Foulkes estimate = -4363.26084129 Ry estimated scf accuracy < 108.82481563 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #403 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 234384.5 secs total energy = -4356.92381812 Ry Harris-Foulkes estimate = -4363.60862624 Ry estimated scf accuracy < 109.76395968 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #404 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 235012.3 secs total energy = -4356.36293297 Ry Harris-Foulkes estimate = -4363.49427678 Ry estimated scf accuracy < 108.99483479 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #405 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 235646.9 secs total energy = -4357.18505385 Ry Harris-Foulkes estimate = -4364.18691228 Ry estimated scf accuracy < 128.18069130 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #406 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.0 total cpu time spent up to now is 236291.4 secs total energy = -4356.28396956 Ry Harris-Foulkes estimate = -4363.49806387 Ry estimated scf accuracy < 107.71292504 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #407 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.8 total cpu time spent up to now is 236919.7 secs total energy = -4357.41935856 Ry Harris-Foulkes estimate = -4364.43596511 Ry estimated scf accuracy < 118.94917206 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #408 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 237531.2 secs total energy = -4357.53648409 Ry Harris-Foulkes estimate = -4364.06244542 Ry estimated scf accuracy < 100.19737659 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #409 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 238148.3 secs total energy = -4356.37846748 Ry Harris-Foulkes estimate = -4363.59427970 Ry estimated scf accuracy < 103.84510695 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #410 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.8 total cpu time spent up to now is 238779.1 secs total energy = -4356.45865077 Ry Harris-Foulkes estimate = -4363.38793523 Ry estimated scf accuracy < 106.82014195 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #411 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 239400.9 secs total energy = -4357.20873160 Ry Harris-Foulkes estimate = -4364.01133787 Ry estimated scf accuracy < 100.02018743 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #412 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.0 total cpu time spent up to now is 240045.0 secs total energy = -4356.63996213 Ry Harris-Foulkes estimate = -4363.26272162 Ry estimated scf accuracy < 108.91673960 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #413 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 240695.4 secs total energy = -4356.92344621 Ry Harris-Foulkes estimate = -4363.61042449 Ry estimated scf accuracy < 109.80076305 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #414 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 241323.3 secs total energy = -4356.36138278 Ry Harris-Foulkes estimate = -4363.49760852 Ry estimated scf accuracy < 109.02871947 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #415 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 241958.9 secs total energy = -4357.18874944 Ry Harris-Foulkes estimate = -4364.19208541 Ry estimated scf accuracy < 128.26843359 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #416 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.0 total cpu time spent up to now is 242602.7 secs total energy = -4356.28076283 Ry Harris-Foulkes estimate = -4363.49999925 Ry estimated scf accuracy < 107.74732169 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #417 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.8 total cpu time spent up to now is 243232.7 secs total energy = -4357.42253990 Ry Harris-Foulkes estimate = -4364.44138097 Ry estimated scf accuracy < 119.00643483 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #418 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 243842.6 secs total energy = -4357.53836589 Ry Harris-Foulkes estimate = -4364.06685487 Ry estimated scf accuracy < 100.23472670 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #419 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 244459.8 secs total energy = -4356.37701553 Ry Harris-Foulkes estimate = -4363.59806221 Ry estimated scf accuracy < 103.88353700 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #420 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.8 total cpu time spent up to now is 245090.5 secs total energy = -4356.45474673 Ry Harris-Foulkes estimate = -4363.39096222 Ry estimated scf accuracy < 106.90049114 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #421 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 245712.4 secs total energy = -4357.19524641 Ry Harris-Foulkes estimate = -4364.00973753 Ry estimated scf accuracy < 100.17249604 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #422 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.0 total cpu time spent up to now is 246354.0 secs total energy = -4356.63619507 Ry Harris-Foulkes estimate = -4363.26461257 Ry estimated scf accuracy < 109.00457590 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #423 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 247006.3 secs total energy = -4356.92285009 Ry Harris-Foulkes estimate = -4363.61200426 Ry estimated scf accuracy < 109.83707882 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #424 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 247634.4 secs total energy = -4356.36001657 Ry Harris-Foulkes estimate = -4363.50080557 Ry estimated scf accuracy < 109.05963586 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #425 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 248269.2 secs total energy = -4357.19208585 Ry Harris-Foulkes estimate = -4364.19643481 Ry estimated scf accuracy < 128.34184431 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #426 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.0 total cpu time spent up to now is 248913.4 secs total energy = -4356.27778604 Ry Harris-Foulkes estimate = -4363.50167943 Ry estimated scf accuracy < 107.77673816 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #427 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.5 total cpu time spent up to now is 249541.4 secs total energy = -4357.42552336 Ry Harris-Foulkes estimate = -4364.44595675 Ry estimated scf accuracy < 119.05419977 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #428 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 250151.8 secs total energy = -4357.53997164 Ry Harris-Foulkes estimate = -4364.07060622 Ry estimated scf accuracy < 100.26636015 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #429 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 250768.9 secs total energy = -4356.37567363 Ry Harris-Foulkes estimate = -4363.60166751 Ry estimated scf accuracy < 103.92257213 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #430 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.8 total cpu time spent up to now is 251400.0 secs total energy = -4356.45131556 Ry Harris-Foulkes estimate = -4363.39385201 Ry estimated scf accuracy < 106.97396058 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #431 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 252022.3 secs total energy = -4357.18348388 Ry Harris-Foulkes estimate = -4364.00831946 Ry estimated scf accuracy < 100.30379704 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #432 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.0 total cpu time spent up to now is 252666.0 secs total energy = -4356.63280885 Ry Harris-Foulkes estimate = -4363.26644511 Ry estimated scf accuracy < 109.08746547 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #433 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 253316.1 secs total energy = -4356.92213999 Ry Harris-Foulkes estimate = -4363.61340835 Ry estimated scf accuracy < 109.87249919 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #434 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 253943.9 secs total energy = -4356.35887244 Ry Harris-Foulkes estimate = -4363.50380366 Ry estimated scf accuracy < 109.08753087 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #435 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 254578.5 secs total energy = -4357.19505228 Ry Harris-Foulkes estimate = -4364.20004216 Ry estimated scf accuracy < 128.40256764 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #436 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 255224.1 secs total energy = -4356.27503698 Ry Harris-Foulkes estimate = -4363.50314849 Ry estimated scf accuracy < 107.80224887 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #437 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.5 total cpu time spent up to now is 255852.8 secs total energy = -4357.42821717 Ry Harris-Foulkes estimate = -4364.44985159 Ry estimated scf accuracy < 119.09422632 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #438 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 256463.4 secs total energy = -4357.54129712 Ry Harris-Foulkes estimate = -4364.07381378 Ry estimated scf accuracy < 100.29322510 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #439 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 257081.6 secs total energy = -4356.37451613 Ry Harris-Foulkes estimate = -4363.60501938 Ry estimated scf accuracy < 103.95989427 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #440 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.8 total cpu time spent up to now is 257711.4 secs total energy = -4356.44835035 Ry Harris-Foulkes estimate = -4363.39653932 Ry estimated scf accuracy < 107.03978940 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #441 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 258333.1 secs total energy = -4357.17329282 Ry Harris-Foulkes estimate = -4364.00710214 Ry estimated scf accuracy < 100.41587910 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #442 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.0 total cpu time spent up to now is 258978.2 secs total energy = -4356.62984459 Ry Harris-Foulkes estimate = -4363.26816748 Ry estimated scf accuracy < 109.16414910 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #443 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 259627.6 secs total energy = -4356.92137759 Ry Harris-Foulkes estimate = -4363.61461732 Ry estimated scf accuracy < 109.90627870 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #444 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 260256.4 secs total energy = -4356.35795793 Ry Harris-Foulkes estimate = -4363.50650912 Ry estimated scf accuracy < 109.11176062 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #445 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 260894.0 secs total energy = -4357.19764308 Ry Harris-Foulkes estimate = -4364.20300738 Ry estimated scf accuracy < 128.45235062 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #446 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 261540.8 secs total energy = -4356.27249797 Ry Harris-Foulkes estimate = -4363.50446820 Ry estimated scf accuracy < 107.82532420 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #447 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.5 total cpu time spent up to now is 262169.6 secs total energy = -4357.43058827 Ry Harris-Foulkes estimate = -4364.45317238 Ry estimated scf accuracy < 119.12778085 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #448 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.2 total cpu time spent up to now is 262782.0 secs total energy = -4357.54237001 Ry Harris-Foulkes estimate = -4364.07654308 Ry estimated scf accuracy < 100.31586680 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #449 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 263403.1 secs total energy = -4356.37358720 Ry Harris-Foulkes estimate = -4363.60805213 Ry estimated scf accuracy < 103.99389083 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #450 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.8 total cpu time spent up to now is 264036.8 secs total energy = -4356.44582164 Ry Harris-Foulkes estimate = -4363.39897967 Ry estimated scf accuracy < 107.09768596 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #451 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 264660.4 secs total energy = -4357.16451306 Ry Harris-Foulkes estimate = -4364.00608421 Ry estimated scf accuracy < 100.51121459 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #452 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.0 total cpu time spent up to now is 265306.6 secs total energy = -4356.62729699 Ry Harris-Foulkes estimate = -4363.26969270 Ry estimated scf accuracy < 109.23316051 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #453 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 265957.5 secs total energy = -4356.92060083 Ry Harris-Foulkes estimate = -4363.61570639 Ry estimated scf accuracy < 109.93871765 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #454 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 266587.0 secs total energy = -4356.35723251 Ry Harris-Foulkes estimate = -4363.50895393 Ry estimated scf accuracy < 109.13338606 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #455 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 267225.7 secs total energy = -4357.19987586 Ry Harris-Foulkes estimate = -4364.20543115 Ry estimated scf accuracy < 128.49307514 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #456 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 267872.6 secs total energy = -4356.27017926 Ry Harris-Foulkes estimate = -4363.50565966 Ry estimated scf accuracy < 107.84633742 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #457 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.2 total cpu time spent up to now is 268501.7 secs total energy = -4357.43263207 Ry Harris-Foulkes estimate = -4364.45602616 Ry estimated scf accuracy < 119.15611591 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #458 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.2 total cpu time spent up to now is 269113.5 secs total energy = -4357.54321427 Ry Harris-Foulkes estimate = -4364.07888292 Ry estimated scf accuracy < 100.33518404 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #459 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 269734.6 secs total energy = -4356.37287718 Ry Harris-Foulkes estimate = -4363.61075873 Ry estimated scf accuracy < 104.02400752 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #460 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.8 total cpu time spent up to now is 270369.4 secs total energy = -4356.44369301 Ry Harris-Foulkes estimate = -4363.40112367 Ry estimated scf accuracy < 107.14737170 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #461 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 270995.5 secs total energy = -4357.15696876 Ry Harris-Foulkes estimate = -4364.00523606 Ry estimated scf accuracy < 100.59190482 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #462 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 12.8 total cpu time spent up to now is 271642.9 secs total energy = -4356.62512032 Ry Harris-Foulkes estimate = -4363.27107343 Ry estimated scf accuracy < 109.29552496 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #463 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 272295.3 secs total energy = -4356.91987466 Ry Harris-Foulkes estimate = -4363.61663547 Ry estimated scf accuracy < 109.96842718 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #464 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 272927.4 secs total energy = -4356.35668380 Ry Harris-Foulkes estimate = -4363.51107325 Ry estimated scf accuracy < 109.15163282 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #465 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 273568.2 secs total energy = -4357.20178014 Ry Harris-Foulkes estimate = -4364.20740991 Ry estimated scf accuracy < 128.52631433 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #466 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.5 total cpu time spent up to now is 274219.2 secs total energy = -4356.26808224 Ry Harris-Foulkes estimate = -4363.50672556 Ry estimated scf accuracy < 107.86542798 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #467 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.2 total cpu time spent up to now is 274850.6 secs total energy = -4357.43436914 Ry Harris-Foulkes estimate = -4364.45848046 Ry estimated scf accuracy < 119.18017813 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #468 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.2 total cpu time spent up to now is 275464.7 secs total energy = -4357.54388031 Ry Harris-Foulkes estimate = -4364.08088620 Ry estimated scf accuracy < 100.35163840 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #469 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 276087.7 secs total energy = -4356.37236194 Ry Harris-Foulkes estimate = -4363.61311169 Ry estimated scf accuracy < 104.04975752 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #470 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.8 total cpu time spent up to now is 276723.7 secs total energy = -4356.44189870 Ry Harris-Foulkes estimate = -4363.40301667 Ry estimated scf accuracy < 107.19008662 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #471 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 277351.3 secs total energy = -4357.15050802 Ry Harris-Foulkes estimate = -4364.00454775 Ry estimated scf accuracy < 100.66041535 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #472 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.0 total cpu time spent up to now is 277998.6 secs total energy = -4356.62331050 Ry Harris-Foulkes estimate = -4363.27224542 Ry estimated scf accuracy < 109.34981646 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #473 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 278652.2 secs total energy = -4356.91919055 Ry Harris-Foulkes estimate = -4363.61745507 Ry estimated scf accuracy < 109.99592174 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #474 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 279286.5 secs total energy = -4356.35625706 Ry Harris-Foulkes estimate = -4363.51291587 Ry estimated scf accuracy < 109.16747141 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #475 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 279928.7 secs total energy = -4357.20339225 Ry Harris-Foulkes estimate = -4364.20903080 Ry estimated scf accuracy < 128.55346893 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #476 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.5 total cpu time spent up to now is 280581.5 secs total energy = -4356.26619657 Ry Harris-Foulkes estimate = -4363.50769196 Ry estimated scf accuracy < 107.88295183 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #477 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.2 total cpu time spent up to now is 281214.6 secs total energy = -4357.43583121 Ry Harris-Foulkes estimate = -4364.46060594 Ry estimated scf accuracy < 119.20077334 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #478 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.2 total cpu time spent up to now is 281829.9 secs total energy = -4357.54440423 Ry Harris-Foulkes estimate = -4364.08260503 Ry estimated scf accuracy < 100.36567655 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #479 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 282455.3 secs total energy = -4356.37201135 Ry Harris-Foulkes estimate = -4363.61513401 Ry estimated scf accuracy < 104.07140699 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #480 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.5 total cpu time spent up to now is 283092.1 secs total energy = -4356.44040478 Ry Harris-Foulkes estimate = -4363.40462468 Ry estimated scf accuracy < 107.22572575 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #481 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.5 total cpu time spent up to now is 283721.8 secs total energy = -4357.14498530 Ry Harris-Foulkes estimate = -4364.00399101 Ry estimated scf accuracy < 100.71858081 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #482 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.0 total cpu time spent up to now is 284372.2 secs total energy = -4356.62178923 Ry Harris-Foulkes estimate = -4363.27325083 Ry estimated scf accuracy < 109.39737833 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #483 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 285027.1 secs total energy = -4356.91856626 Ry Harris-Foulkes estimate = -4363.61816779 Ry estimated scf accuracy < 110.02089060 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #484 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 285663.4 secs total energy = -4356.35592694 Ry Harris-Foulkes estimate = -4363.51449757 Ry estimated scf accuracy < 109.18108086 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #485 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 286309.0 secs total energy = -4357.20474908 Ry Harris-Foulkes estimate = -4364.21036229 Ry estimated scf accuracy < 128.57573669 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #486 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.5 total cpu time spent up to now is 286963.8 secs total energy = -4356.26452763 Ry Harris-Foulkes estimate = -4363.50854707 Ry estimated scf accuracy < 107.89874262 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #487 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.2 total cpu time spent up to now is 287600.6 secs total energy = -4357.43705731 Ry Harris-Foulkes estimate = -4364.46243207 Ry estimated scf accuracy < 119.21833381 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #488 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.2 total cpu time spent up to now is 288218.2 secs total energy = -4357.54482533 Ry Harris-Foulkes estimate = -4364.08407194 Ry estimated scf accuracy < 100.37753006 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #489 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 288846.1 secs total energy = -4356.37178126 Ry Harris-Foulkes estimate = -4363.61685391 Ry estimated scf accuracy < 104.08931746 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #490 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.5 total cpu time spent up to now is 289485.4 secs total energy = -4356.43915446 Ry Harris-Foulkes estimate = -4363.40601147 Ry estimated scf accuracy < 107.25576343 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #491 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.2 total cpu time spent up to now is 290118.8 secs total energy = -4357.14026576 Ry Harris-Foulkes estimate = -4364.00353959 Ry estimated scf accuracy < 100.76809874 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #492 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.0 total cpu time spent up to now is 290771.1 secs total energy = -4356.62051685 Ry Harris-Foulkes estimate = -4363.27410295 Ry estimated scf accuracy < 109.43856700 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #493 ecut= 45.00 Ry beta= 0.70 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 ethr = 1.32E-07, avg # of iterations = 15.2 total cpu time spent up to now is 291430.5 secs total energy = -4356.91799960 Ry Harris-Foulkes estimate = -4363.61878539 Ry estimated scf accuracy < 110.04346408 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #494 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.5 total cpu time spent up to now is 292069.7 secs total energy = -4356.35567075 Ry Harris-Foulkes estimate = -4363.51583478 Ry estimated scf accuracy < 109.19258701 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #495 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 11.8 total cpu time spent up to now is 292719.1 secs total energy = -4357.20588567 Ry Harris-Foulkes estimate = -4364.21146618 Ry estimated scf accuracy < 128.59412815 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #496 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 15.5 total cpu time spent up to now is 293377.7 secs total energy = -4356.26305623 Ry Harris-Foulkes estimate = -4363.50930796 Ry estimated scf accuracy < 107.91299906 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #497 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 10.2 total cpu time spent up to now is 294017.3 secs total energy = -4357.43808471 Ry Harris-Foulkes estimate = -4364.46400876 Ry estimated scf accuracy < 119.23337960 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #498 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 9.2 total cpu time spent up to now is 294638.9 secs total energy = -4357.54516123 Ry Harris-Foulkes estimate = -4364.08533034 Ry estimated scf accuracy < 100.38764210 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #499 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 8.0 total cpu time spent up to now is 295270.1 secs total energy = -4356.37164411 Ry Harris-Foulkes estimate = -4363.61830774 Ry estimated scf accuracy < 104.10407235 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #500 ecut= 45.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 13.5 Magnetic moment per site: atom: 1 charge: 2.6534 magn: -0.0000 constr: 0.0000 atom: 2 charge: 2.6650 magn: 0.0000 constr: 0.0000 atom: 3 charge: 2.6506 magn: -0.0000 constr: 0.0000 atom: 4 charge: 2.6649 magn: 0.0000 constr: 0.0000 atom: 5 charge: 14.8013 magn: 0.0000 constr: 0.0000 atom: 6 charge: 14.6277 magn: 0.0000 constr: 0.0000 atom: 7 charge: 14.6548 magn: -0.0000 constr: 0.0000 atom: 8 charge: 14.6727 magn: 0.0000 constr: 0.0000 atom: 9 charge: 14.8264 magn: 0.0000 constr: 0.0000 atom: 10 charge: 14.9280 magn: 0.0000 constr: 0.0000 atom: 11 charge: 14.6172 magn: 0.0000 constr: 0.0000 atom: 12 charge: 14.7822 magn: 0.0000 constr: 0.0000 atom: 13 charge: 14.8393 magn: -0.0000 constr: 0.0000 atom: 14 charge: 14.6719 magn: 0.0000 constr: 0.0000 atom: 15 charge: 14.9547 magn: 0.0000 constr: 0.0000 atom: 16 charge: 14.7192 magn: 0.0000 constr: 0.0000 atom: 17 charge: 3.2640 magn: -0.0000 constr: 0.0000 atom: 18 charge: 3.2526 magn: 0.0000 constr: 0.0000 atom: 19 charge: 3.2645 magn: 0.0000 constr: 0.0000 atom: 20 charge: 3.2490 magn: -0.0000 constr: 0.0000 atom: 21 charge: 3.2516 magn: 0.0000 constr: 0.0000 atom: 22 charge: 3.2624 magn: -0.0000 constr: 0.0000 atom: 23 charge: 3.2515 magn: -0.0000 constr: 0.0000 atom: 24 charge: 3.2594 magn: -0.0000 constr: 0.0000 atom: 25 charge: 3.2997 magn: -0.0000 constr: 0.0000 atom: 26 charge: 3.2823 magn: 0.0000 constr: 0.0000 atom: 27 charge: 3.2780 magn: 0.0000 constr: 0.0000 atom: 28 charge: 3.2896 magn: -0.0000 constr: 0.0000 atom: 29 charge: 3.2898 magn: 0.0000 constr: 0.0000 atom: 30 charge: 3.2782 magn: 0.0000 constr: 0.0000 atom: 31 charge: 3.2737 magn: 0.0000 constr: 0.0000 atom: 32 charge: 3.2883 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 295913.9 secs total energy = -4356.43811548 Ry Harris-Foulkes estimate = -4363.40717196 Ry estimated scf accuracy < 107.28052061 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell End of self-consistent calculation convergence NOT achieved after 500 iterations: stopping Writing output data file pwscf.J/pwscf.save/ init_run : 150.78s CPU 154.76s WALL ( 1 calls) electrons : 291044.34s CPU 295453.48s WALL ( 3 calls) update_pot : 95.73s CPU 96.48s WALL ( 2 calls) forces : 184.27s CPU 189.05s WALL ( 2 calls) Called by init_run: wfcinit : 89.15s CPU 90.60s WALL ( 1 calls) potinit : 19.44s CPU 19.89s WALL ( 1 calls) hinit0 : 30.89s CPU 31.09s WALL ( 1 calls) Called by electrons: c_bands : 255158.96s CPU 257468.83s WALL ( 604 calls) sum_band : 27202.61s CPU 28236.97s WALL ( 604 calls) v_of_rho : 3503.65s CPU 3612.10s WALL ( 607 calls) newd : 4693.25s CPU 5652.49s WALL ( 607 calls) mix_rho : 359.60s CPU 361.71s WALL ( 604 calls) Called by c_bands: init_us_2 : 951.86s CPU 955.14s WALL ( 9688 calls) cegterg : 249327.05s CPU 251617.82s WALL ( 4832 calls) Called by sum_band: sum_band:bec : 3.44s CPU 3.46s WALL ( 4832 calls) addusdens : 9135.48s CPU 10112.75s WALL ( 604 calls) Called by *egterg: h_psi : 142734.87s CPU 143689.02s WALL ( 43054 calls) s_psi : 21514.65s CPU 21579.67s WALL ( 43054 calls) g_psi : 991.02s CPU 994.19s WALL ( 38214 calls) cdiaghg : 6532.54s CPU 6552.21s WALL ( 43030 calls) Called by h_psi: h_psi:calbec : 21159.17s CPU 21223.41s WALL ( 43054 calls) vloc_psi : 99227.17s CPU 99553.64s WALL ( 43054 calls) add_vuspsi : 21770.97s CPU 21836.64s WALL ( 43054 calls) General routines calbec : 25644.14s CPU 25721.54s WALL ( 47950 calls) fft : 982.04s CPU 985.07s WALL ( 15201 calls) ffts : 40.74s CPU 40.87s WALL ( 2422 calls) fftw : 98807.90s CPU 99122.80s WALL ( 9438386 calls) interpolate : 122.37s CPU 122.80s WALL ( 1214 calls) davcio : 0.01s CPU 0.54s WALL ( 26 calls) PWSCF : 3d 8h58m CPU 3d10h11m WALL This run was terminated on: 22:36:21 26May2025 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=