Program PWSCF v.4.3.2 starts on 14Aug2015 at 13:57:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from stdin G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 5527 1111 313 331357 29747 4713 bravais-lattice index = 4 lattice parameter (alat) = 8.9491 a.u. unit-cell volume = 620.6814 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 15.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 1000.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 410 8 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 8.949100 celldm(2)= 8.949100 celldm(3)= 1.000000 celldm(4)= 85.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 1.000000 ) PseudoPot. # 1 for Sb read from file: /home/sayan/Desktop/espresso-4.3.2/pseudo/sb_pbesol_v1.4.uspp.F.UPF MD5 check sum: b66a27f2c95be5fc87b0bb5ef8c6d7fd Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 = 1.350 1.350 1.350 1.350 1.350 atomic species valence mass pseudopotential Sb 15.00 121.76000 Sb( 1.00) Starting magnetic structure atomic species magnetization Sb 0.500 24 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (alat units) 1 Sb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 56 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.5000000), wk = 0.0092593 k( 29) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 30) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 31) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 32) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 33) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0277778 k( 34) = ( 0.0000000 0.1924501 0.1666667), wk = 0.0555556 k( 35) = ( 0.0000000 0.1924501 0.3333333), wk = 0.0555556 k( 36) = ( 0.0000000 0.1924501 -0.5000000), wk = 0.0277778 k( 37) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0277778 k( 38) = ( 0.0000000 0.3849002 0.1666667), wk = 0.0555556 k( 39) = ( 0.0000000 0.3849002 0.3333333), wk = 0.0555556 k( 40) = ( 0.0000000 0.3849002 -0.5000000), wk = 0.0277778 k( 41) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 42) = ( 0.0000000 -0.5773503 0.1666667), wk = 0.0277778 k( 43) = ( 0.0000000 -0.5773503 0.3333333), wk = 0.0277778 k( 44) = ( 0.0000000 -0.5773503 -0.5000000), wk = 0.0138889 k( 45) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 46) = ( 0.1666667 0.2886751 0.1666667), wk = 0.0555556 k( 47) = ( 0.1666667 0.2886751 0.3333333), wk = 0.0555556 k( 48) = ( 0.1666667 0.2886751 -0.5000000), wk = 0.0277778 k( 49) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556 k( 50) = ( 0.1666667 0.4811252 0.1666667), wk = 0.1111111 k( 51) = ( 0.1666667 0.4811252 0.3333333), wk = 0.1111111 k( 52) = ( 0.1666667 0.4811252 -0.5000000), wk = 0.0555556 k( 53) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 0.5773503 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 0.5773503 0.3333333), wk = 0.0185185 k( 56) = ( 0.3333333 0.5773503 -0.5000000), wk = 0.0092593 Dense grid: 331357 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 29747 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 3783, 12) NL pseudopotentials 1.04 Mb ( 3783, 18) Each V/rho on FFT grid 27.00 Mb ( 884736, 2) Each G-vector array 2.53 Mb ( 331357) G-vector shells 2.53 Mb ( 331357) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.77 Mb ( 3783, 48) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.00 Mb ( 18, 12) Arrays for rho mixing 108.00 Mb ( 884736, 8) Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000197 starting charge 13.99999, renormalised to 15.00000 negative rho (up, down): 0.211E-03 0.703E-04 Starting wfc are 9 atomic + 3 random wfc total cpu time spent up to now is 18.7 secs per-process dynamical memory: 216.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 34.3 secs total energy = -184.10052252 Ry Harris-Foulkes estimate = -184.54367123 Ry estimated scf accuracy < 2.24746649 Ry total magnetization = 1.68 Bohr mag/cell absolute magnetization = 1.68 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 44.9 secs total energy = -184.24915528 Ry Harris-Foulkes estimate = -184.23027556 Ry estimated scf accuracy < 0.60822339 Ry total magnetization = 2.04 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-03, avg # of iterations = 1.9 total cpu time spent up to now is 55.8 secs total energy = -184.36192346 Ry Harris-Foulkes estimate = -184.31312033 Ry estimated scf accuracy < 0.09225840 Ry total magnetization = 2.29 Bohr mag/cell absolute magnetization = 2.29 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 66.4 secs total energy = -184.36663354 Ry Harris-Foulkes estimate = -184.36433718 Ry estimated scf accuracy < 0.00068510 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-06, avg # of iterations = 4.3 total cpu time spent up to now is 79.5 secs total energy = -184.36881595 Ry Harris-Foulkes estimate = -184.36678174 Ry estimated scf accuracy < 0.00002492 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 2.9 total cpu time spent up to now is 91.5 secs total energy = -184.36971233 Ry Harris-Foulkes estimate = -184.36883752 Ry estimated scf accuracy < 0.00001132 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.22 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.55E-08, avg # of iterations = 2.9 total cpu time spent up to now is 104.2 secs total energy = -184.37034895 Ry Harris-Foulkes estimate = -184.36973591 Ry estimated scf accuracy < 0.00000510 Ry total magnetization = 2.20 Bohr mag/cell absolute magnetization = 2.21 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 2.9 total cpu time spent up to now is 115.9 secs total energy = -184.37090344 Ry Harris-Foulkes estimate = -184.37036371 Ry estimated scf accuracy < 0.00000417 Ry total magnetization = 2.18 Bohr mag/cell absolute magnetization = 2.19 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 2.6 total cpu time spent up to now is 127.4 secs total energy = -184.37126689 Ry Harris-Foulkes estimate = -184.37090630 Ry estimated scf accuracy < 0.00000610 Ry total magnetization = 2.18 Bohr mag/cell absolute magnetization = 2.18 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 2.7 total cpu time spent up to now is 139.9 secs total energy = -184.37145137 Ry Harris-Foulkes estimate = -184.37127295 Ry estimated scf accuracy < 0.00001864 Ry total magnetization = 2.16 Bohr mag/cell absolute magnetization = 2.17 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 2.3 total cpu time spent up to now is 151.3 secs total energy = -184.37155342 Ry Harris-Foulkes estimate = -184.37145389 Ry estimated scf accuracy < 0.00002327 Ry total magnetization = 2.16 Bohr mag/cell absolute magnetization = 2.17 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 1.7 total cpu time spent up to now is 162.0 secs total energy = -184.37161243 Ry Harris-Foulkes estimate = -184.37155405 Ry estimated scf accuracy < 0.00002505 Ry total magnetization = 2.17 Bohr mag/cell absolute magnetization = 2.18 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 1.2 total cpu time spent up to now is 172.6 secs total energy = -184.37160110 Ry Harris-Foulkes estimate = -184.37161254 Ry estimated scf accuracy < 0.00002569 Ry total magnetization = 2.17 Bohr mag/cell absolute magnetization = 2.17 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 183.8 secs total energy = -184.37158915 Ry Harris-Foulkes estimate = -184.37161018 Ry estimated scf accuracy < 0.00002681 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.20 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 1.9 total cpu time spent up to now is 194.9 secs total energy = -184.37158880 Ry Harris-Foulkes estimate = -184.37159799 Ry estimated scf accuracy < 0.00002333 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 1.1 total cpu time spent up to now is 205.5 secs total energy = -184.37159907 Ry Harris-Foulkes estimate = -184.37159212 Ry estimated scf accuracy < 0.00001928 Ry total magnetization = 2.24 Bohr mag/cell absolute magnetization = 2.24 Bohr mag/cell iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 1.0 total cpu time spent up to now is 216.1 secs total energy = -184.37074763 Ry Harris-Foulkes estimate = -184.37159930 Ry estimated scf accuracy < 0.00001931 Ry total magnetization = 2.23 Bohr mag/cell absolute magnetization = 2.24 Bohr mag/cell iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 3.0 total cpu time spent up to now is 229.5 secs total energy = -184.37140002 Ry Harris-Foulkes estimate = -184.37144300 Ry estimated scf accuracy < 0.00000108 Ry total magnetization = 2.46 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 2.9 total cpu time spent up to now is 242.5 secs total energy = -184.36767855 Ry Harris-Foulkes estimate = -184.37149772 Ry estimated scf accuracy < 0.00000199 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 4.2 total cpu time spent up to now is 258.8 secs total energy = -184.37055968 Ry Harris-Foulkes estimate = -184.37084808 Ry estimated scf accuracy < 0.00003092 Ry total magnetization = 2.78 Bohr mag/cell absolute magnetization = 2.78 Bohr mag/cell iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 4.1 total cpu time spent up to now is 274.2 secs total energy = -184.37133464 Ry Harris-Foulkes estimate = -184.37134859 Ry estimated scf accuracy < 0.00000291 Ry total magnetization = 2.57 Bohr mag/cell absolute magnetization = 2.58 Bohr mag/cell iteration # 22 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 2.9 total cpu time spent up to now is 287.3 secs total energy = -184.37141244 Ry Harris-Foulkes estimate = -184.37140911 Ry estimated scf accuracy < 0.00000172 Ry total magnetization = 2.51 Bohr mag/cell absolute magnetization = 2.51 Bohr mag/cell iteration # 23 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 2.8 total cpu time spent up to now is 299.8 secs total energy = -184.37144845 Ry Harris-Foulkes estimate = -184.37144094 Ry estimated scf accuracy < 0.00000146 Ry total magnetization = 2.46 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration # 24 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 311.2 secs total energy = -184.37144765 Ry Harris-Foulkes estimate = -184.37145270 Ry estimated scf accuracy < 0.00000149 Ry total magnetization = 2.45 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 25 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 1.1 total cpu time spent up to now is 321.8 secs total energy = -184.37145188 Ry Harris-Foulkes estimate = -184.37144827 Ry estimated scf accuracy < 0.00000156 Ry total magnetization = 2.45 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration # 26 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 1.1 total cpu time spent up to now is 332.3 secs total energy = -184.37142651 Ry Harris-Foulkes estimate = -184.37145241 Ry estimated scf accuracy < 0.00000153 Ry total magnetization = 2.45 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 27 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 2.1 total cpu time spent up to now is 344.1 secs total energy = -184.37125536 Ry Harris-Foulkes estimate = -184.37143540 Ry estimated scf accuracy < 0.00000160 Ry total magnetization = 2.47 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration # 28 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 2.9 total cpu time spent up to now is 357.1 secs total energy = -184.37137170 Ry Harris-Foulkes estimate = -184.37136807 Ry estimated scf accuracy < 0.00000220 Ry total magnetization = 2.55 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration # 29 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 2.8 total cpu time spent up to now is 370.0 secs total energy = -184.36895909 Ry Harris-Foulkes estimate = -184.37140920 Ry estimated scf accuracy < 0.00000170 Ry total magnetization = 2.51 Bohr mag/cell absolute magnetization = 2.51 Bohr mag/cell iteration # 30 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 4.1 total cpu time spent up to now is 385.9 secs total energy = -184.37138714 Ry Harris-Foulkes estimate = -184.37183727 Ry estimated scf accuracy < 0.00000513 Ry total magnetization = 2.04 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 31 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.4 total cpu time spent up to now is 399.1 secs total energy = -184.37165007 Ry Harris-Foulkes estimate = -184.37166067 Ry estimated scf accuracy < 0.00000266 Ry total magnetization = 2.18 Bohr mag/cell absolute magnetization = 2.19 Bohr mag/cell iteration # 32 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 2.9 total cpu time spent up to now is 412.2 secs total energy = -184.37033809 Ry Harris-Foulkes estimate = -184.37177265 Ry estimated scf accuracy < 0.00000420 Ry total magnetization = 2.09 Bohr mag/cell absolute magnetization = 2.09 Bohr mag/cell iteration # 33 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.9 total cpu time spent up to now is 427.0 secs total energy = -184.37150630 Ry Harris-Foulkes estimate = -184.37149814 Ry estimated scf accuracy < 0.00000102 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.39 Bohr mag/cell iteration # 34 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-09, avg # of iterations = 2.5 total cpu time spent up to now is 438.9 secs total energy = -184.37137026 Ry Harris-Foulkes estimate = -184.37152144 Ry estimated scf accuracy < 0.00000116 Ry total magnetization = 2.35 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 35 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-09, avg # of iterations = 2.9 total cpu time spent up to now is 452.0 secs total energy = -184.37122079 Ry Harris-Foulkes estimate = -184.37146502 Ry estimated scf accuracy < 0.00000096 Ry total magnetization = 2.43 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 36 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.41E-09, avg # of iterations = 3.4 total cpu time spent up to now is 465.1 secs total energy = -184.37139353 Ry Harris-Foulkes estimate = -184.37138841 Ry estimated scf accuracy < 0.00000119 Ry total magnetization = 2.53 Bohr mag/cell absolute magnetization = 2.54 Bohr mag/cell iteration # 37 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.41E-09, avg # of iterations = 2.8 total cpu time spent up to now is 477.9 secs total energy = -184.37142964 Ry Harris-Foulkes estimate = -184.37142226 Ry estimated scf accuracy < 0.00000098 Ry total magnetization = 2.49 Bohr mag/cell absolute magnetization = 2.50 Bohr mag/cell iteration # 38 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.41E-09, avg # of iterations = 2.4 total cpu time spent up to now is 490.0 secs total energy = -184.37140430 Ry Harris-Foulkes estimate = -184.37144540 Ry estimated scf accuracy < 0.00000092 Ry total magnetization = 2.46 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration # 39 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.5 total cpu time spent up to now is 502.1 secs total energy = -184.37124802 Ry Harris-Foulkes estimate = -184.37142140 Ry estimated scf accuracy < 0.00000099 Ry total magnetization = 2.49 Bohr mag/cell absolute magnetization = 2.50 Bohr mag/cell iteration # 40 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.6 total cpu time spent up to now is 515.2 secs total energy = -184.37152622 Ry Harris-Foulkes estimate = -184.37151688 Ry estimated scf accuracy < 0.00000125 Ry total magnetization = 2.35 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 41 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.4 total cpu time spent up to now is 527.3 secs total energy = -184.37134245 Ry Harris-Foulkes estimate = -184.37154110 Ry estimated scf accuracy < 0.00000146 Ry total magnetization = 2.32 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 42 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 540.3 secs total energy = -184.37028361 Ry Harris-Foulkes estimate = -184.37147313 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 2.42 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 43 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 555.4 secs total energy = -184.37075623 Ry Harris-Foulkes estimate = -184.37124194 Ry estimated scf accuracy < 0.00000451 Ry total magnetization = 2.65 Bohr mag/cell absolute magnetization = 2.66 Bohr mag/cell iteration # 44 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 570.3 secs total energy = -184.37084434 Ry Harris-Foulkes estimate = -184.37145411 Ry estimated scf accuracy < 0.00000114 Ry total magnetization = 2.44 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 45 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 584.9 secs total energy = -184.37133356 Ry Harris-Foulkes estimate = -184.37164461 Ry estimated scf accuracy < 0.00000273 Ry total magnetization = 2.20 Bohr mag/cell absolute magnetization = 2.21 Bohr mag/cell iteration # 46 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 598.0 secs total energy = -184.37154377 Ry Harris-Foulkes estimate = -184.37153845 Ry estimated scf accuracy < 0.00000152 Ry total magnetization = 2.32 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 47 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.8 total cpu time spent up to now is 609.0 secs total energy = -184.37152453 Ry Harris-Foulkes estimate = -184.37154470 Ry estimated scf accuracy < 0.00000151 Ry total magnetization = 2.32 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 48 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 620.3 secs total energy = -184.37154035 Ry Harris-Foulkes estimate = -184.37152988 Ry estimated scf accuracy < 0.00000138 Ry total magnetization = 2.34 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 49 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.1 total cpu time spent up to now is 632.1 secs total energy = -184.37153886 Ry Harris-Foulkes estimate = -184.37155063 Ry estimated scf accuracy < 0.00000155 Ry total magnetization = 2.31 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 50 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.9 total cpu time spent up to now is 643.2 secs total energy = -184.37141082 Ry Harris-Foulkes estimate = -184.37154101 Ry estimated scf accuracy < 0.00000144 Ry total magnetization = 2.32 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 51 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 656.2 secs total energy = -184.36990689 Ry Harris-Foulkes estimate = -184.37148797 Ry estimated scf accuracy < 0.00000104 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.40 Bohr mag/cell iteration # 52 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 671.7 secs total energy = -184.37124193 Ry Harris-Foulkes estimate = -184.37121062 Ry estimated scf accuracy < 0.00000520 Ry total magnetization = 2.67 Bohr mag/cell absolute magnetization = 2.68 Bohr mag/cell iteration # 53 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 684.7 secs total energy = -184.37115727 Ry Harris-Foulkes estimate = -184.37130616 Ry estimated scf accuracy < 0.00000252 Ry total magnetization = 2.61 Bohr mag/cell absolute magnetization = 2.62 Bohr mag/cell iteration # 54 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 697.7 secs total energy = -184.37018898 Ry Harris-Foulkes estimate = -184.37121662 Ry estimated scf accuracy < 0.00000502 Ry total magnetization = 2.67 Bohr mag/cell absolute magnetization = 2.67 Bohr mag/cell iteration # 55 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 713.1 secs total energy = -184.37148796 Ry Harris-Foulkes estimate = -184.37150164 Ry estimated scf accuracy < 0.00000141 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration # 56 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 726.0 secs total energy = -184.37134891 Ry Harris-Foulkes estimate = -184.37155150 Ry estimated scf accuracy < 0.00000183 Ry total magnetization = 2.31 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 57 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.6 total cpu time spent up to now is 739.5 secs total energy = -184.37166124 Ry Harris-Foulkes estimate = -184.37170759 Ry estimated scf accuracy < 0.00000381 Ry total magnetization = 2.14 Bohr mag/cell absolute magnetization = 2.15 Bohr mag/cell iteration # 58 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.2 total cpu time spent up to now is 751.4 secs total energy = -184.37167577 Ry Harris-Foulkes estimate = -184.37167367 Ry estimated scf accuracy < 0.00000330 Ry total magnetization = 2.17 Bohr mag/cell absolute magnetization = 2.18 Bohr mag/cell iteration # 59 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 761.9 secs total energy = -184.37169776 Ry Harris-Foulkes estimate = -184.37167582 Ry estimated scf accuracy < 0.00000331 Ry total magnetization = 2.17 Bohr mag/cell absolute magnetization = 2.18 Bohr mag/cell iteration # 60 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.1 total cpu time spent up to now is 773.7 secs total energy = -184.37173290 Ry Harris-Foulkes estimate = -184.37171081 Ry estimated scf accuracy < 0.00000381 Ry total magnetization = 2.14 Bohr mag/cell absolute magnetization = 2.14 Bohr mag/cell iteration # 61 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 785.4 secs total energy = -184.37143912 Ry Harris-Foulkes estimate = -184.37174186 Ry estimated scf accuracy < 0.00000424 Ry total magnetization = 2.11 Bohr mag/cell absolute magnetization = 2.12 Bohr mag/cell iteration # 62 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 798.4 secs total energy = -184.36757189 Ry Harris-Foulkes estimate = -184.37161764 Ry estimated scf accuracy < 0.00000267 Ry total magnetization = 2.23 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration # 63 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.2 total cpu time spent up to now is 814.7 secs total energy = -184.37098136 Ry Harris-Foulkes estimate = -184.37115974 Ry estimated scf accuracy < 0.00000701 Ry total magnetization = 2.69 Bohr mag/cell absolute magnetization = 2.70 Bohr mag/cell iteration # 64 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 827.7 secs total energy = -184.37034899 Ry Harris-Foulkes estimate = -184.37102579 Ry estimated scf accuracy < 0.00001393 Ry total magnetization = 2.74 Bohr mag/cell absolute magnetization = 2.74 Bohr mag/cell iteration # 65 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 843.1 secs total energy = -184.37092149 Ry Harris-Foulkes estimate = -184.37142309 Ry estimated scf accuracy < 0.00000108 Ry total magnetization = 2.49 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 66 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 857.6 secs total energy = -184.37149187 Ry Harris-Foulkes estimate = -184.37158135 Ry estimated scf accuracy < 0.00000221 Ry total magnetization = 2.27 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration # 67 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 870.4 secs total energy = -184.37145826 Ry Harris-Foulkes estimate = -184.37153614 Ry estimated scf accuracy < 0.00000171 Ry total magnetization = 2.33 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 68 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 883.3 secs total energy = -184.37140684 Ry Harris-Foulkes estimate = -184.37149791 Ry estimated scf accuracy < 0.00000138 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.39 Bohr mag/cell iteration # 69 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 896.2 secs total energy = -184.37126761 Ry Harris-Foulkes estimate = -184.37145751 Ry estimated scf accuracy < 0.00000123 Ry total magnetization = 2.44 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 70 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.1 total cpu time spent up to now is 909.1 secs total energy = -184.37137605 Ry Harris-Foulkes estimate = -184.37139143 Ry estimated scf accuracy < 0.00000146 Ry total magnetization = 2.53 Bohr mag/cell absolute magnetization = 2.53 Bohr mag/cell iteration # 71 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 922.1 secs total energy = -184.37136317 Ry Harris-Foulkes estimate = -184.37144057 Ry estimated scf accuracy < 0.00000121 Ry total magnetization = 2.46 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration # 72 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.2 total cpu time spent up to now is 935.1 secs total energy = -184.37151779 Ry Harris-Foulkes estimate = -184.37151054 Ry estimated scf accuracy < 0.00000150 Ry total magnetization = 2.36 Bohr mag/cell absolute magnetization = 2.37 Bohr mag/cell iteration # 73 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 negative rho (up, down): 0.000E+00 0.247E-01 total cpu time spent up to now is 945.9 secs total energy = -184.35834812 Ry Harris-Foulkes estimate = -184.37152048 Ry estimated scf accuracy < 0.00000156 Ry total magnetization = 2.35 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 74 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 5.4 negative rho (up, down): 0.000E+00 0.656E-05 total cpu time spent up to now is 963.8 secs total energy = -184.36933629 Ry Harris-Foulkes estimate = -184.37158995 Ry estimated scf accuracy < 0.00082567 Ry total magnetization = 2.97 Bohr mag/cell absolute magnetization = 2.98 Bohr mag/cell iteration # 75 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.6 total cpu time spent up to now is 980.2 secs total energy = -184.36979747 Ry Harris-Foulkes estimate = -184.37015229 Ry estimated scf accuracy < 0.00017514 Ry total magnetization = 2.85 Bohr mag/cell absolute magnetization = 2.86 Bohr mag/cell iteration # 76 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.4 total cpu time spent up to now is 996.9 secs total energy = -184.37126529 Ry Harris-Foulkes estimate = -184.37133611 Ry estimated scf accuracy < 0.00000210 Ry total magnetization = 2.58 Bohr mag/cell absolute magnetization = 2.59 Bohr mag/cell iteration # 77 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.4 total cpu time spent up to now is 1010.0 secs total energy = -184.37110607 Ry Harris-Foulkes estimate = -184.37142449 Ry estimated scf accuracy < 0.00000125 Ry total magnetization = 2.49 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 78 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1024.0 secs total energy = -184.37156207 Ry Harris-Foulkes estimate = -184.37155021 Ry estimated scf accuracy < 0.00000169 Ry total magnetization = 2.31 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 79 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1035.9 secs total energy = -184.37158439 Ry Harris-Foulkes estimate = -184.37157365 Ry estimated scf accuracy < 0.00000204 Ry total magnetization = 2.28 Bohr mag/cell absolute magnetization = 2.29 Bohr mag/cell iteration # 80 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1047.5 secs total energy = -184.36703438 Ry Harris-Foulkes estimate = -184.37158863 Ry estimated scf accuracy < 0.00000226 Ry total magnetization = 2.26 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 81 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.3 total cpu time spent up to now is 1064.5 secs total energy = -184.36962934 Ry Harris-Foulkes estimate = -184.37102771 Ry estimated scf accuracy < 0.00001513 Ry total magnetization = 2.73 Bohr mag/cell absolute magnetization = 2.74 Bohr mag/cell iteration # 82 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 1080.9 secs total energy = -184.37146313 Ry Harris-Foulkes estimate = -184.37148550 Ry estimated scf accuracy < 0.00000134 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.40 Bohr mag/cell iteration # 83 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 1094.3 secs total energy = -184.37153415 Ry Harris-Foulkes estimate = -184.37153764 Ry estimated scf accuracy < 0.00000177 Ry total magnetization = 2.32 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 84 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1105.1 secs total energy = -184.37150942 Ry Harris-Foulkes estimate = -184.37153441 Ry estimated scf accuracy < 0.00000173 Ry total magnetization = 2.33 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 85 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1117.2 secs total energy = -184.37152165 Ry Harris-Foulkes estimate = -184.37151715 Ry estimated scf accuracy < 0.00000159 Ry total magnetization = 2.35 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 86 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.4 total cpu time spent up to now is 1128.1 secs total energy = -184.37093537 Ry Harris-Foulkes estimate = -184.37152238 Ry estimated scf accuracy < 0.00000164 Ry total magnetization = 2.35 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 87 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1143.2 secs total energy = -184.37176997 Ry Harris-Foulkes estimate = -184.37176496 Ry estimated scf accuracy < 0.00000450 Ry total magnetization = 2.09 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 88 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.1 total cpu time spent up to now is 1154.1 secs total energy = -184.37178743 Ry Harris-Foulkes estimate = -184.37177019 Ry estimated scf accuracy < 0.00000457 Ry total magnetization = 2.09 Bohr mag/cell absolute magnetization = 2.09 Bohr mag/cell iteration # 89 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.9 total cpu time spent up to now is 1165.6 secs total energy = -184.37182801 Ry Harris-Foulkes estimate = -184.37179062 Ry estimated scf accuracy < 0.00000485 Ry total magnetization = 2.07 Bohr mag/cell absolute magnetization = 2.08 Bohr mag/cell iteration # 90 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 1178.6 secs total energy = -184.36085131 Ry Harris-Foulkes estimate = -184.37185968 Ry estimated scf accuracy < 0.00000572 Ry total magnetization = 2.02 Bohr mag/cell absolute magnetization = 2.03 Bohr mag/cell iteration # 91 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 5.0 total cpu time spent up to now is 1196.4 secs total energy = -184.36696483 Ry Harris-Foulkes estimate = -184.37082523 Ry estimated scf accuracy < 0.00003307 Ry total magnetization = 2.78 Bohr mag/cell absolute magnetization = 2.79 Bohr mag/cell iteration # 92 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.6 total cpu time spent up to now is 1213.7 secs total energy = -184.37158714 Ry Harris-Foulkes estimate = -184.37162024 Ry estimated scf accuracy < 0.00000266 Ry total magnetization = 2.23 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration # 93 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1225.9 secs total energy = -184.37159984 Ry Harris-Foulkes estimate = -184.37159640 Ry estimated scf accuracy < 0.00000240 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 94 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1236.7 secs total energy = -184.37160842 Ry Harris-Foulkes estimate = -184.37160008 Ry estimated scf accuracy < 0.00000244 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration # 95 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.9 total cpu time spent up to now is 1248.2 secs total energy = -184.37162659 Ry Harris-Foulkes estimate = -184.37161008 Ry estimated scf accuracy < 0.00000257 Ry total magnetization = 2.24 Bohr mag/cell absolute magnetization = 2.24 Bohr mag/cell iteration # 96 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 1261.0 secs total energy = -184.37165315 Ry Harris-Foulkes estimate = -184.37165297 Ry estimated scf accuracy < 0.00000305 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.20 Bohr mag/cell iteration # 97 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1271.9 secs total energy = -184.37167427 Ry Harris-Foulkes estimate = -184.37165315 Ry estimated scf accuracy < 0.00000303 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.20 Bohr mag/cell iteration # 98 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 1285.0 secs total energy = -184.37173436 Ry Harris-Foulkes estimate = -184.37170656 Ry estimated scf accuracy < 0.00000386 Ry total magnetization = 2.14 Bohr mag/cell absolute magnetization = 2.15 Bohr mag/cell iteration # 99 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 1298.1 secs total energy = -184.37174003 Ry Harris-Foulkes estimate = -184.37176604 Ry estimated scf accuracy < 0.00000469 Ry total magnetization = 2.09 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration #100 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1309.8 secs total energy = -184.36802262 Ry Harris-Foulkes estimate = -184.37174406 Ry estimated scf accuracy < 0.00000439 Ry total magnetization = 2.11 Bohr mag/cell absolute magnetization = 2.11 Bohr mag/cell iteration #101 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.3 total cpu time spent up to now is 1326.5 secs total energy = -184.37066926 Ry Harris-Foulkes estimate = -184.37134020 Ry estimated scf accuracy < 0.00000175 Ry total magnetization = 2.58 Bohr mag/cell absolute magnetization = 2.59 Bohr mag/cell iteration #102 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1341.5 secs total energy = -184.36798696 Ry Harris-Foulkes estimate = -184.37107237 Ry estimated scf accuracy < 0.00001120 Ry total magnetization = 2.72 Bohr mag/cell absolute magnetization = 2.73 Bohr mag/cell iteration #103 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.2 total cpu time spent up to now is 1358.4 secs total energy = -184.37090451 Ry Harris-Foulkes estimate = -184.37161945 Ry estimated scf accuracy < 0.00000266 Ry total magnetization = 2.23 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration #104 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1373.6 secs total energy = -184.37201791 Ry Harris-Foulkes estimate = -184.37200294 Ry estimated scf accuracy < 0.00000772 Ry total magnetization = 1.93 Bohr mag/cell absolute magnetization = 1.93 Bohr mag/cell iteration #105 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.8 total cpu time spent up to now is 1385.0 secs total energy = -184.37207544 Ry Harris-Foulkes estimate = -184.37201901 Ry estimated scf accuracy < 0.00000792 Ry total magnetization = 1.92 Bohr mag/cell absolute magnetization = 1.93 Bohr mag/cell iteration #106 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 1397.9 secs total energy = -184.37217593 Ry Harris-Foulkes estimate = -184.37210282 Ry estimated scf accuracy < 0.00000908 Ry total magnetization = 1.87 Bohr mag/cell absolute magnetization = 1.88 Bohr mag/cell iteration #107 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1411.3 secs total energy = -184.37199554 Ry Harris-Foulkes estimate = -184.37230559 Ry estimated scf accuracy < 0.00001296 Ry total magnetization = 1.77 Bohr mag/cell absolute magnetization = 1.77 Bohr mag/cell iteration #108 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1424.7 secs total energy = -184.37208028 Ry Harris-Foulkes estimate = -184.37211229 Ry estimated scf accuracy < 0.00000927 Ry total magnetization = 1.87 Bohr mag/cell absolute magnetization = 1.87 Bohr mag/cell iteration #109 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.7 total cpu time spent up to now is 1438.8 secs total energy = -184.37253140 Ry Harris-Foulkes estimate = -184.37249392 Ry estimated scf accuracy < 0.00001900 Ry total magnetization = 1.68 Bohr mag/cell absolute magnetization = 1.69 Bohr mag/cell iteration #110 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1450.5 secs total energy = -184.36678058 Ry Harris-Foulkes estimate = -184.37253533 Ry estimated scf accuracy < 0.00002096 Ry total magnetization = 1.67 Bohr mag/cell absolute magnetization = 1.67 Bohr mag/cell iteration #111 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.2 total cpu time spent up to now is 1467.1 secs total energy = -184.37026574 Ry Harris-Foulkes estimate = -184.37156957 Ry estimated scf accuracy < 0.00000182 Ry total magnetization = 2.28 Bohr mag/cell absolute magnetization = 2.29 Bohr mag/cell iteration #112 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1482.7 secs total energy = -184.37101492 Ry Harris-Foulkes estimate = -184.37136875 Ry estimated scf accuracy < 0.00000140 Ry total magnetization = 2.55 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration #113 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1497.5 secs total energy = -184.36931706 Ry Harris-Foulkes estimate = -184.37150354 Ry estimated scf accuracy < 0.00000106 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration #114 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 1513.8 secs total energy = -184.36227667 Ry Harris-Foulkes estimate = -184.37115281 Ry estimated scf accuracy < 0.00000724 Ry total magnetization = 2.69 Bohr mag/cell absolute magnetization = 2.70 Bohr mag/cell iteration #115 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.8 total cpu time spent up to now is 1531.5 secs total energy = -184.37102794 Ry Harris-Foulkes estimate = -184.37219282 Ry estimated scf accuracy < 0.00001073 Ry total magnetization = 1.82 Bohr mag/cell absolute magnetization = 1.83 Bohr mag/cell iteration #116 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1547.3 secs total energy = -184.37330526 Ry Harris-Foulkes estimate = -184.37317624 Ry estimated scf accuracy < 0.00009734 Ry total magnetization = 1.42 Bohr mag/cell absolute magnetization = 1.42 Bohr mag/cell iteration #117 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.4 total cpu time spent up to now is 1560.9 secs total energy = -184.36865348 Ry Harris-Foulkes estimate = -184.37349565 Ry estimated scf accuracy < 0.00020164 Ry total magnetization = 1.30 Bohr mag/cell absolute magnetization = 1.30 Bohr mag/cell iteration #118 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.3 total cpu time spent up to now is 1577.3 secs total energy = -184.36760862 Ry Harris-Foulkes estimate = -184.37218243 Ry estimated scf accuracy < 0.00001102 Ry total magnetization = 1.83 Bohr mag/cell absolute magnetization = 1.84 Bohr mag/cell iteration #119 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.2 total cpu time spent up to now is 1594.0 secs total energy = -184.37038708 Ry Harris-Foulkes estimate = -184.37149972 Ry estimated scf accuracy < 0.00000124 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration #120 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1609.5 secs total energy = -184.37118543 Ry Harris-Foulkes estimate = -184.37130114 Ry estimated scf accuracy < 0.00000258 Ry total magnetization = 2.61 Bohr mag/cell absolute magnetization = 2.62 Bohr mag/cell iteration #121 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 1622.9 secs total energy = -184.37065349 Ry Harris-Foulkes estimate = -184.37122683 Ry estimated scf accuracy < 0.00000453 Ry total magnetization = 2.66 Bohr mag/cell absolute magnetization = 2.67 Bohr mag/cell iteration #122 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1638.4 secs total energy = -184.37115935 Ry Harris-Foulkes estimate = -184.37145926 Ry estimated scf accuracy < 0.00000106 Ry total magnetization = 2.44 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration #123 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.5 total cpu time spent up to now is 1652.0 secs total energy = -184.37015879 Ry Harris-Foulkes estimate = -184.37137048 Ry estimated scf accuracy < 0.00000161 Ry total magnetization = 2.55 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration #124 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1667.8 secs total energy = -184.37115086 Ry Harris-Foulkes estimate = -184.37161805 Ry estimated scf accuracy < 0.00000234 Ry total magnetization = 2.23 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration #125 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.7 total cpu time spent up to now is 1681.7 secs total energy = -184.37148341 Ry Harris-Foulkes estimate = -184.37149389 Ry estimated scf accuracy < 0.00000113 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.39 Bohr mag/cell iteration #126 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 1695.0 secs total energy = -184.36990292 Ry Harris-Foulkes estimate = -184.37153970 Ry estimated scf accuracy < 0.00000146 Ry total magnetization = 2.32 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration #127 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1710.9 secs total energy = -184.37044577 Ry Harris-Foulkes estimate = -184.37129767 Ry estimated scf accuracy < 0.00000266 Ry total magnetization = 2.62 Bohr mag/cell absolute magnetization = 2.62 Bohr mag/cell iteration #128 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1726.3 secs total energy = -184.37088456 Ry Harris-Foulkes estimate = -184.37091561 Ry estimated scf accuracy < 0.00002223 Ry total magnetization = 2.76 Bohr mag/cell absolute magnetization = 2.77 Bohr mag/cell iteration #129 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.1 total cpu time spent up to now is 1737.8 secs total energy = -184.37063562 Ry Harris-Foulkes estimate = -184.37088551 Ry estimated scf accuracy < 0.00002487 Ry total magnetization = 2.77 Bohr mag/cell absolute magnetization = 2.78 Bohr mag/cell iteration #130 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.2 total cpu time spent up to now is 1751.2 secs total energy = -184.37073089 Ry Harris-Foulkes estimate = -184.37066997 Ry estimated scf accuracy < 0.00005032 Ry total magnetization = 2.80 Bohr mag/cell absolute magnetization = 2.81 Bohr mag/cell iteration #131 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1763.2 secs total energy = -184.37087105 Ry Harris-Foulkes estimate = -184.37073324 Ry estimated scf accuracy < 0.00004140 Ry total magnetization = 2.79 Bohr mag/cell absolute magnetization = 2.80 Bohr mag/cell iteration #132 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1776.6 secs total energy = -184.37085890 Ry Harris-Foulkes estimate = -184.37089053 Ry estimated scf accuracy < 0.00002431 Ry total magnetization = 2.77 Bohr mag/cell absolute magnetization = 2.77 Bohr mag/cell iteration #133 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.1 total cpu time spent up to now is 1788.2 secs total energy = -184.37101618 Ry Harris-Foulkes estimate = -184.37085982 Ry estimated scf accuracy < 0.00002727 Ry total magnetization = 2.77 Bohr mag/cell absolute magnetization = 2.78 Bohr mag/cell iteration #134 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.6 total cpu time spent up to now is 1801.9 secs total energy = -184.36591650 Ry Harris-Foulkes estimate = -184.37113280 Ry estimated scf accuracy < 0.00000848 Ry total magnetization = 2.70 Bohr mag/cell absolute magnetization = 2.71 Bohr mag/cell iteration #135 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.7 negative rho (up, down): 0.000E+00 0.262E-04 total cpu time spent up to now is 1819.3 secs total energy = -184.35699554 Ry Harris-Foulkes estimate = -184.37182380 Ry estimated scf accuracy < 0.00000524 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration #136 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 5.2 total cpu time spent up to now is 1837.5 secs total energy = -184.36961598 Ry Harris-Foulkes estimate = -184.37005779 Ry estimated scf accuracy < 0.00017342 Ry total magnetization = 2.86 Bohr mag/cell absolute magnetization = 2.87 Bohr mag/cell iteration #137 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.3 total cpu time spent up to now is 1854.7 secs total energy = -184.37093938 Ry Harris-Foulkes estimate = -184.37134635 Ry estimated scf accuracy < 0.00000216 Ry total magnetization = 2.58 Bohr mag/cell absolute magnetization = 2.58 Bohr mag/cell iteration #138 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1869.6 secs total energy = -184.36965478 Ry Harris-Foulkes estimate = -184.37149551 Ry estimated scf accuracy < 0.00000190 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.39 Bohr mag/cell iteration #139 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1885.9 secs total energy = -184.37183593 Ry Harris-Foulkes estimate = -184.37195694 Ry estimated scf accuracy < 0.00000735 Ry total magnetization = 1.96 Bohr mag/cell absolute magnetization = 1.96 Bohr mag/cell iteration #140 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 1900.1 secs total energy = -184.36984129 Ry Harris-Foulkes estimate = -184.37233538 Ry estimated scf accuracy < 0.00001395 Ry total magnetization = 1.76 Bohr mag/cell absolute magnetization = 1.76 Bohr mag/cell iteration #141 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.4 total cpu time spent up to now is 1916.7 secs total energy = -184.37372032 Ry Harris-Foulkes estimate = -184.37369869 Ry estimated scf accuracy < 0.00031134 Ry total magnetization = 1.22 Bohr mag/cell absolute magnetization = 1.22 Bohr mag/cell iteration #142 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.9 total cpu time spent up to now is 1928.2 secs total energy = -184.37357391 Ry Harris-Foulkes estimate = -184.37372147 Ry estimated scf accuracy < 0.00032818 Ry total magnetization = 1.21 Bohr mag/cell absolute magnetization = 1.22 Bohr mag/cell iteration #143 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1942.7 secs total energy = -184.36490752 Ry Harris-Foulkes estimate = -184.37414161 Ry estimated scf accuracy < 0.00090322 Ry total magnetization = 1.02 Bohr mag/cell absolute magnetization = 1.02 Bohr mag/cell iteration #144 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.8 total cpu time spent up to now is 1960.0 secs total energy = -184.36546436 Ry Harris-Foulkes estimate = -184.37228538 Ry estimated scf accuracy < 0.00001232 Ry total magnetization = 1.78 Bohr mag/cell absolute magnetization = 1.78 Bohr mag/cell iteration #145 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.4 total cpu time spent up to now is 1977.0 secs total energy = -184.37020019 Ry Harris-Foulkes estimate = -184.37144887 Ry estimated scf accuracy < 0.00000147 Ry total magnetization = 2.45 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration #146 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1992.8 secs total energy = -184.36955459 Ry Harris-Foulkes estimate = -184.37174386 Ry estimated scf accuracy < 0.00000397 Ry total magnetization = 2.11 Bohr mag/cell absolute magnetization = 2.12 Bohr mag/cell iteration #147 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2008.8 secs total energy = -184.36944044 Ry Harris-Foulkes estimate = -184.37143209 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 2.48 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration #148 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 2025.1 secs total energy = -184.36576830 Ry Harris-Foulkes estimate = -184.37096239 Ry estimated scf accuracy < 0.00001724 Ry total magnetization = 2.75 Bohr mag/cell absolute magnetization = 2.76 Bohr mag/cell iteration #149 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.7 total cpu time spent up to now is 2042.5 secs total energy = -184.37178166 Ry Harris-Foulkes estimate = -184.37174979 Ry estimated scf accuracy < 0.00000461 Ry total magnetization = 2.10 Bohr mag/cell absolute magnetization = 2.11 Bohr mag/cell iteration #150 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 2055.8 secs total energy = -184.37162336 Ry Harris-Foulkes estimate = -184.37183467 Ry estimated scf accuracy < 0.00000576 Ry total magnetization = 2.04 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration #151 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 2069.2 secs total energy = -184.37155923 Ry Harris-Foulkes estimate = -184.37172198 Ry estimated scf accuracy < 0.00000408 Ry total magnetization = 2.13 Bohr mag/cell absolute magnetization = 2.13 Bohr mag/cell iteration #152 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.6 total cpu time spent up to now is 2083.3 secs total energy = -184.37196313 Ry Harris-Foulkes estimate = -184.37197974 Ry estimated scf accuracy < 0.00000734 Ry total magnetization = 1.94 Bohr mag/cell absolute magnetization = 1.95 Bohr mag/cell iteration #153 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.5 total cpu time spent up to now is 2094.2 secs total energy = -184.37202244 Ry Harris-Foulkes estimate = -184.37196423 Ry estimated scf accuracy < 0.00000709 Ry total magnetization = 1.95 Bohr mag/cell absolute magnetization = 1.96 Bohr mag/cell iteration #154 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 2107.5 secs total energy = -184.37208703 Ry Harris-Foulkes estimate = -184.37206737 Ry estimated scf accuracy < 0.00000855 Ry total magnetization = 1.89 Bohr mag/cell absolute magnetization = 1.90 Bohr mag/cell iteration #155 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.5 total cpu time spent up to now is 2121.1 secs total energy = -184.37243915 Ry Harris-Foulkes estimate = -184.37236601 Ry estimated scf accuracy < 0.00001468 Ry total magnetization = 1.74 Bohr mag/cell absolute magnetization = 1.75 Bohr mag/cell iteration #156 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.5 total cpu time spent up to now is 2134.8 secs total energy = -184.37261053 Ry Harris-Foulkes estimate = -184.37270979 Ry estimated scf accuracy < 0.00002999 Ry total magnetization = 1.59 Bohr mag/cell absolute magnetization = 1.60 Bohr mag/cell iteration #157 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.3 total cpu time spent up to now is 2147.1 secs total energy = -184.36027684 Ry Harris-Foulkes estimate = -184.37262538 Ry estimated scf accuracy < 0.00002463 Ry total magnetization = 1.63 Bohr mag/cell absolute magnetization = 1.63 Bohr mag/cell iteration #158 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.8 total cpu time spent up to now is 2164.6 secs total energy = -184.36804149 Ry Harris-Foulkes estimate = -184.37138364 Ry estimated scf accuracy < 0.00000150 Ry total magnetization = 2.54 Bohr mag/cell absolute magnetization = 2.54 Bohr mag/cell iteration #159 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.5 total cpu time spent up to now is 2181.8 secs total energy = -184.37016252 Ry Harris-Foulkes estimate = -184.37030342 Ry estimated scf accuracy < 0.00013021 Ry total magnetization = 2.84 Bohr mag/cell absolute magnetization = 2.85 Bohr mag/cell iteration #160 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.3 negative rho (up, down): 0.000E+00 0.957E-03 total cpu time spent up to now is 2198.5 secs total energy = -184.36722996 Ry Harris-Foulkes estimate = -184.37130128 Ry estimated scf accuracy < 0.00000247 Ry total magnetization = 2.61 Bohr mag/cell absolute magnetization = 2.62 Bohr mag/cell iteration #161 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.5 negative rho (up, down): 0.000E+00 0.324E-01 total cpu time spent up to now is 2215.6 secs total energy = -184.37075798 Ry Harris-Foulkes estimate = -184.36987493 Ry estimated scf accuracy < 0.00019978 Ry total magnetization = 2.90 Bohr mag/cell absolute magnetization = 2.91 Bohr mag/cell iteration #162 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.5 negative rho (up, down): 0.000E+00 0.381E-01 total cpu time spent up to now is 2232.1 secs total energy = -184.37117338 Ry Harris-Foulkes estimate = -184.37138053 Ry estimated scf accuracy < 0.00101473 Ry total magnetization = 2.98 Bohr mag/cell absolute magnetization = 2.99 Bohr mag/cell iteration #163 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 2245.4 secs total energy = -184.36911328 Ry Harris-Foulkes estimate = -184.37117787 Ry estimated scf accuracy < 0.00117246 Ry total magnetization = 2.98 Bohr mag/cell absolute magnetization = 2.99 Bohr mag/cell iteration #164 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.7 total cpu time spent up to now is 2263.0 secs total energy = -184.37078952 Ry Harris-Foulkes estimate = -184.37049479 Ry estimated scf accuracy < 0.00007745 Ry total magnetization = 2.82 Bohr mag/cell absolute magnetization = 2.83 Bohr mag/cell iteration #165 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 2278.6 secs total energy = -184.37116976 Ry Harris-Foulkes estimate = -184.37110849 Ry estimated scf accuracy < 0.00000908 Ry total magnetization = 2.71 Bohr mag/cell absolute magnetization = 2.72 Bohr mag/cell iteration #166 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 2291.9 secs total energy = -184.36946271 Ry Harris-Foulkes estimate = -184.37119543 Ry estimated scf accuracy < 0.00000511 Ry total magnetization = 2.68 Bohr mag/cell absolute magnetization = 2.68 Bohr mag/cell iteration #167 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 2308.4 secs total energy = -184.37080267 Ry Harris-Foulkes estimate = -184.37155522 Ry estimated scf accuracy < 0.00000168 Ry total magnetization = 2.30 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration #168 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 2323.6 secs total energy = -184.36779905 Ry Harris-Foulkes estimate = -184.37187490 Ry estimated scf accuracy < 0.00000590 Ry total magnetization = 2.01 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration #169 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.2 total cpu time spent up to now is 2340.2 secs total energy = -184.37124587 Ry Harris-Foulkes estimate = -184.37140042 Ry estimated scf accuracy < 0.00000112 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.52 Bohr mag/cell iteration #170 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 2353.6 secs total energy = -184.37134639 Ry Harris-Foulkes estimate = -184.37133237 Ry estimated scf accuracy < 0.00000189 Ry total magnetization = 2.59 Bohr mag/cell absolute magnetization = 2.60 Bohr mag/cell iteration #171 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 2366.7 secs total energy = -184.37138481 Ry Harris-Foulkes estimate = -184.37137321 Ry estimated scf accuracy < 0.00000140 Ry total magnetization = 2.55 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration #172 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.3 total cpu time spent up to now is 2379.2 secs total energy = -184.37140256 Ry Harris-Foulkes estimate = -184.37139686 Ry estimated scf accuracy < 0.00000122 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.53 Bohr mag/cell iteration #173 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 2392.2 secs total energy = -184.37110505 Ry Harris-Foulkes estimate = -184.37142789 Ry estimated scf accuracy < 0.00000117 Ry total magnetization = 2.48 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration #174 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.5 total cpu time spent up to now is 2405.8 secs total energy = -184.37113244 Ry Harris-Foulkes estimate = -184.37132429 Ry estimated scf accuracy < 0.00000217 Ry total magnetization = 2.60 Bohr mag/cell absolute magnetization = 2.60 Bohr mag/cell iteration #175 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2419.2 secs total energy = -184.37115521 Ry Harris-Foulkes estimate = -184.37122050 Ry estimated scf accuracy < 0.00000476 Ry total magnetization = 2.66 Bohr mag/cell absolute magnetization = 2.67 Bohr mag/cell iteration #176 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.7 total cpu time spent up to now is 2433.0 secs total energy = -184.37126207 Ry Harris-Foulkes estimate = -184.37136863 Ry estimated scf accuracy < 0.00000157 Ry total magnetization = 2.55 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration #177 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 2446.4 secs total energy = -184.37057890 Ry Harris-Foulkes estimate = -184.37131083 Ry estimated scf accuracy < 0.00000250 Ry total magnetization = 2.61 Bohr mag/cell absolute magnetization = 2.61 Bohr mag/cell iteration #178 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 2461.8 secs total energy = -184.37141195 Ry Harris-Foulkes estimate = -184.37151448 Ry estimated scf accuracy < 0.00000158 Ry total magnetization = 2.36 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration #179 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 2475.4 secs total energy = -184.37151790 Ry Harris-Foulkes estimate = -184.37161255 Ry estimated scf accuracy < 0.00000264 Ry total magnetization = 2.23 Bohr mag/cell absolute magnetization = 2.24 Bohr mag/cell iteration #180 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.4 total cpu time spent up to now is 2488.9 secs total energy = -184.36513707 Ry Harris-Foulkes estimate = -184.37175966 Ry estimated scf accuracy < 0.00000460 Ry total magnetization = 2.10 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration #181 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.5 total cpu time spent up to now is 2506.1 secs total energy = -184.36966172 Ry Harris-Foulkes estimate = -184.37113082 Ry estimated scf accuracy < 0.00000868 Ry total magnetization = 2.70 Bohr mag/cell absolute magnetization = 2.71 Bohr mag/cell iteration #182 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 2522.4 secs total energy = -184.36728756 Ry Harris-Foulkes estimate = -184.37151298 Ry estimated scf accuracy < 0.00000148 Ry total magnetization = 2.36 Bohr mag/cell absolute magnetization = 2.37 Bohr mag/cell iteration #183 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.3 total cpu time spent up to now is 2539.4 secs total energy = -184.37098699 Ry Harris-Foulkes estimate = -184.37080943 Ry estimated scf accuracy < 0.00003309 Ry total magnetization = 2.78 Bohr mag/cell absolute magnetization = 2.79 Bohr mag/cell iteration #184 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.5 total cpu time spent up to now is 2553.0 secs total energy = -184.36929721 Ry Harris-Foulkes estimate = -184.37107463 Ry estimated scf accuracy < 0.00001165 Ry total magnetization = 2.72 Bohr mag/cell absolute magnetization = 2.73 Bohr mag/cell iteration #185 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 2569.7 secs total energy = -184.36867844 Ry Harris-Foulkes estimate = -184.37152293 Ry estimated scf accuracy < 0.00000158 Ry total magnetization = 2.34 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration #186 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 2586.3 secs total energy = -184.37114701 Ry Harris-Foulkes estimate = -184.37221946 Ry estimated scf accuracy < 0.00001107 Ry total magnetization = 1.81 Bohr mag/cell absolute magnetization = 1.82 Bohr mag/cell iteration #187 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 2600.8 secs total energy = -184.37064604 Ry Harris-Foulkes estimate = -184.37182407 Ry estimated scf accuracy < 0.00000538 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration #188 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2616.4 secs total energy = -184.37268778 Ry Harris-Foulkes estimate = -184.37256994 Ry estimated scf accuracy < 0.00002269 Ry total magnetization = 1.65 Bohr mag/cell absolute magnetization = 1.66 Bohr mag/cell iteration #189 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 2629.8 secs total energy = -184.37272987 Ry Harris-Foulkes estimate = -184.37277914 Ry estimated scf accuracy < 0.00003680 Ry total magnetization = 1.57 Bohr mag/cell absolute magnetization = 1.57 Bohr mag/cell iteration #190 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2641.5 secs total energy = -184.37215774 Ry Harris-Foulkes estimate = -184.37273393 Ry estimated scf accuracy < 0.00003310 Ry total magnetization = 1.58 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell iteration #191 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.5 total cpu time spent up to now is 2655.1 secs total energy = -184.37238797 Ry Harris-Foulkes estimate = -184.37240199 Ry estimated scf accuracy < 0.00001581 Ry total magnetization = 1.72 Bohr mag/cell absolute magnetization = 1.73 Bohr mag/cell iteration #192 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2666.0 secs total energy = -184.37222528 Ry Harris-Foulkes estimate = -184.37238844 Ry estimated scf accuracy < 0.00001541 Ry total magnetization = 1.73 Bohr mag/cell absolute magnetization = 1.74 Bohr mag/cell iteration #193 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 2679.1 secs total energy = -184.36059087 Ry Harris-Foulkes estimate = -184.37226598 Ry estimated scf accuracy < 0.00001213 Ry total magnetization = 1.79 Bohr mag/cell absolute magnetization = 1.79 Bohr mag/cell iteration #194 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.9 negative rho (up, down): 0.000E+00 0.988E-01 total cpu time spent up to now is 2696.3 secs total energy = -184.35639600 Ry Harris-Foulkes estimate = -184.37125550 Ry estimated scf accuracy < 0.00000374 Ry total magnetization = 2.64 Bohr mag/cell absolute magnetization = 2.65 Bohr mag/cell iteration #195 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 5.7 total cpu time spent up to now is 2715.1 secs total energy = -184.33425980 Ry Harris-Foulkes estimate = -184.36589656 Ry estimated scf accuracy < 0.00298175 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration #196 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 5.7 negative rho (up, down): 0.000E+00 0.181E+00 total cpu time spent up to now is 2733.8 secs total energy = -184.26495036 Ry Harris-Foulkes estimate = -184.37327733 Ry estimated scf accuracy < 0.00011045 Ry total magnetization = 1.38 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell iteration #197 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 6.1 negative rho (up, down): 0.000E+00 0.114E+00 total cpu time spent up to now is 2753.0 secs total energy = -184.36378218 Ry Harris-Foulkes estimate = -184.35275524 Ry estimated scf accuracy < 0.00563545 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration #198 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 negative rho (up, down): 0.000E+00 0.111E+00 total cpu time spent up to now is 2768.5 secs total energy = -184.36437299 Ry Harris-Foulkes estimate = -184.36389852 Ry estimated scf accuracy < 0.00345455 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration #199 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.2 negative rho (up, down): 0.000E+00 0.100E+00 total cpu time spent up to now is 2779.9 secs total energy = -184.36562972 Ry Harris-Foulkes estimate = -184.36437347 Ry estimated scf accuracy < 0.00334458 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration #200 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 negative rho (up, down): 0.000E+00 0.534E-01 total cpu time spent up to now is 2792.7 secs total energy = -184.37023990 Ry Harris-Foulkes estimate = -184.36563413 Ry estimated scf accuracy < 0.00301917 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration #201 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.6 negative rho (up, down): 0.000E+00 0.594E-03 total cpu time spent up to now is 2808.5 secs total energy = -184.36905012 Ry Harris-Foulkes estimate = -184.37035631 Ry estimated scf accuracy < 0.00161447 Ry total magnetization = 2.99 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration #202 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.6 total cpu time spent up to now is 2826.0 secs total energy = -184.36982667 Ry Harris-Foulkes estimate = -184.36989821 Ry estimated scf accuracy < 0.00019674 Ry total magnetization = 2.89 Bohr mag/cell absolute magnetization = 2.90 Bohr mag/cell iteration #203 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.2 total cpu time spent up to now is 2843.3 secs total energy = -184.37116451 Ry Harris-Foulkes estimate = -184.37122952 Ry estimated scf accuracy < 0.00000440 Ry total magnetization = 2.66 Bohr mag/cell absolute magnetization = 2.67 Bohr mag/cell iteration #204 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.4 total cpu time spent up to now is 2855.8 secs total energy = -184.37111887 Ry Harris-Foulkes estimate = -184.37117725 Ry estimated scf accuracy < 0.00000614 Ry total magnetization = 2.68 Bohr mag/cell absolute magnetization = 2.69 Bohr mag/cell iteration #205 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.3 total cpu time spent up to now is 2868.2 secs total energy = -184.37065550 Ry Harris-Foulkes estimate = -184.37112725 Ry estimated scf accuracy < 0.00000812 Ry total magnetization = 2.70 Bohr mag/cell absolute magnetization = 2.71 Bohr mag/cell iteration #206 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2883.8 secs total energy = -184.37142469 Ry Harris-Foulkes estimate = -184.37141927 Ry estimated scf accuracy < 0.00000155 Ry total magnetization = 2.49 Bohr mag/cell absolute magnetization = 2.50 Bohr mag/cell iteration #207 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 2896.5 secs total energy = -184.37144376 Ry Harris-Foulkes estimate = -184.37144671 Ry estimated scf accuracy < 0.00000154 Ry total magnetization = 2.45 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration #208 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 2909.8 secs total energy = -184.37148890 Ry Harris-Foulkes estimate = -184.37148176 Ry estimated scf accuracy < 0.00000154 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.41 Bohr mag/cell iteration #209 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2921.4 secs total energy = -184.37145505 Ry Harris-Foulkes estimate = -184.37149218 Ry estimated scf accuracy < 0.00000162 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.39 Bohr mag/cell iteration #210 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 2934.8 secs total energy = -184.37156113 Ry Harris-Foulkes estimate = -184.37155397 Ry estimated scf accuracy < 0.00000217 Ry total magnetization = 2.30 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration #211 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 2948.0 secs total energy = -184.37160936 Ry Harris-Foulkes estimate = -184.37159661 Ry estimated scf accuracy < 0.00000283 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration #212 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 2961.2 secs total energy = -184.37139455 Ry Harris-Foulkes estimate = -184.37164546 Ry estimated scf accuracy < 0.00000356 Ry total magnetization = 2.20 Bohr mag/cell absolute magnetization = 2.21 Bohr mag/cell iteration #213 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.2 total cpu time spent up to now is 2974.7 secs total energy = -184.36851634 Ry Harris-Foulkes estimate = -184.37155082 Ry estimated scf accuracy < 0.00000217 Ry total magnetization = 2.31 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration #214 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 2991.3 secs total energy = -184.37107082 Ry Harris-Foulkes estimate = -184.37114455 Ry estimated scf accuracy < 0.00000770 Ry total magnetization = 2.70 Bohr mag/cell absolute magnetization = 2.70 Bohr mag/cell iteration #215 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.5 total cpu time spent up to now is 3003.8 secs total energy = -184.36892286 Ry Harris-Foulkes estimate = -184.37108153 Ry estimated scf accuracy < 0.00001075 Ry total magnetization = 2.72 Bohr mag/cell absolute magnetization = 2.73 Bohr mag/cell iteration #216 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 3020.5 secs total energy = -184.37089543 Ry Harris-Foulkes estimate = -184.37155278 Ry estimated scf accuracy < 0.00000212 Ry total magnetization = 2.31 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration #217 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 3035.6 secs total energy = -184.37183427 Ry Harris-Foulkes estimate = -184.37184520 Ry estimated scf accuracy < 0.00000620 Ry total magnetization = 2.03 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration #218 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.2 total cpu time spent up to now is 3046.6 secs total energy = -184.37179366 Ry Harris-Foulkes estimate = -184.37183494 Ry estimated scf accuracy < 0.00000606 Ry total magnetization = 2.04 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration #219 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3058.6 secs total energy = -184.37182108 Ry Harris-Foulkes estimate = -184.37180132 Ry estimated scf accuracy < 0.00000563 Ry total magnetization = 2.06 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration #220 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3070.3 secs total energy = -184.37160134 Ry Harris-Foulkes estimate = -184.37182489 Ry estimated scf accuracy < 0.00000592 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration #221 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 3084.7 secs total energy = -184.37209928 Ry Harris-Foulkes estimate = -184.37218910 Ry estimated scf accuracy < 0.00001031 Ry total magnetization = 1.83 Bohr mag/cell absolute magnetization = 1.83 Bohr mag/cell iteration #222 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.4 total cpu time spent up to now is 3097.2 secs total energy = -184.37207089 Ry Harris-Foulkes estimate = -184.37211683 Ry estimated scf accuracy < 0.00000935 Ry total magnetization = 1.86 Bohr mag/cell absolute magnetization = 1.87 Bohr mag/cell iteration #223 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3109.1 secs total energy = -184.37209057 Ry Harris-Foulkes estimate = -184.37207677 Ry estimated scf accuracy < 0.00000887 Ry total magnetization = 1.89 Bohr mag/cell absolute magnetization = 1.89 Bohr mag/cell iteration #224 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.5 total cpu time spent up to now is 3122.8 secs total energy = -184.36079120 Ry Harris-Foulkes estimate = -184.37238946 Ry estimated scf accuracy < 0.00001418 Ry total magnetization = 1.73 Bohr mag/cell absolute magnetization = 1.73 Bohr mag/cell iteration #225 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.7 negative rho (up, down): 0.000E+00 0.149E-04 total cpu time spent up to now is 3140.3 secs total energy = -184.36824439 Ry Harris-Foulkes estimate = -184.37132251 Ry estimated scf accuracy < 0.00000220 Ry total magnetization = 2.60 Bohr mag/cell absolute magnetization = 2.60 Bohr mag/cell iteration #226 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.4 total cpu time spent up to now is 3157.7 secs total energy = -184.36890866 Ry Harris-Foulkes estimate = -184.37007331 Ry estimated scf accuracy < 0.00017044 Ry total magnetization = 2.85 Bohr mag/cell absolute magnetization = 2.86 Bohr mag/cell iteration #227 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.4 total cpu time spent up to now is 3175.1 secs total energy = -184.37051130 Ry Harris-Foulkes estimate = -184.37141340 Ry estimated scf accuracy < 0.00000121 Ry total magnetization = 2.50 Bohr mag/cell absolute magnetization = 2.51 Bohr mag/cell iteration #228 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 3190.7 secs total energy = -184.37160548 Ry Harris-Foulkes estimate = -184.37163085 Ry estimated scf accuracy < 0.00000323 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.22 Bohr mag/cell iteration #229 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3204.3 secs total energy = -184.37154373 Ry Harris-Foulkes estimate = -184.37174170 Ry estimated scf accuracy < 0.00000485 Ry total magnetization = 2.11 Bohr mag/cell absolute magnetization = 2.12 Bohr mag/cell iteration #230 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.7 total cpu time spent up to now is 3218.6 secs total energy = -184.37172858 Ry Harris-Foulkes estimate = -184.37203282 Ry estimated scf accuracy < 0.00000835 Ry total magnetization = 1.91 Bohr mag/cell absolute magnetization = 1.92 Bohr mag/cell iteration #231 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3232.1 secs total energy = -184.37145788 Ry Harris-Foulkes estimate = -184.37186535 Ry estimated scf accuracy < 0.00000645 Ry total magnetization = 2.02 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration #232 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.4 total cpu time spent up to now is 3245.6 secs total energy = -184.37162880 Ry Harris-Foulkes estimate = -184.37169253 Ry estimated scf accuracy < 0.00000417 Ry total magnetization = 2.15 Bohr mag/cell absolute magnetization = 2.16 Bohr mag/cell iteration #233 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.7 total cpu time spent up to now is 3258.2 secs total energy = -184.37152014 Ry Harris-Foulkes estimate = -184.37165009 Ry estimated scf accuracy < 0.00000353 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.20 Bohr mag/cell iteration #234 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 3271.6 secs total energy = -184.37159972 Ry Harris-Foulkes estimate = -184.37158535 Ry estimated scf accuracy < 0.00000256 Ry total magnetization = 2.27 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration #235 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.1 total cpu time spent up to now is 3283.8 secs total energy = -184.36936971 Ry Harris-Foulkes estimate = -184.37161089 Ry estimated scf accuracy < 0.00000291 Ry total magnetization = 2.24 Bohr mag/cell absolute magnetization = 2.24 Bohr mag/cell iteration #236 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 3300.0 secs total energy = -184.37126049 Ry Harris-Foulkes estimate = -184.37132824 Ry estimated scf accuracy < 0.00000209 Ry total magnetization = 2.59 Bohr mag/cell absolute magnetization = 2.60 Bohr mag/cell iteration #237 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 3313.1 secs total energy = -184.37062675 Ry Harris-Foulkes estimate = -184.37128256 Ry estimated scf accuracy < 0.00000302 Ry total magnetization = 2.63 Bohr mag/cell absolute magnetization = 2.63 Bohr mag/cell iteration #238 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 3328.6 secs total energy = -184.37133833 Ry Harris-Foulkes estimate = -184.37149105 Ry estimated scf accuracy < 0.00000139 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.40 Bohr mag/cell iteration #239 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 3342.0 secs total energy = -184.37143729 Ry Harris-Foulkes estimate = -184.37143534 Ry estimated scf accuracy < 0.00000117 Ry total magnetization = 2.47 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration #240 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3352.9 secs total energy = -184.37143306 Ry Harris-Foulkes estimate = -184.37143742 Ry estimated scf accuracy < 0.00000117 Ry total magnetization = 2.47 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration #241 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.1 total cpu time spent up to now is 3363.7 secs total energy = -184.37142268 Ry Harris-Foulkes estimate = -184.37143352 Ry estimated scf accuracy < 0.00000117 Ry total magnetization = 2.47 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration #242 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.9 total cpu time spent up to now is 3375.2 secs total energy = -184.37123242 Ry Harris-Foulkes estimate = -184.37142487 Ry estimated scf accuracy < 0.00000118 Ry total magnetization = 2.48 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration #243 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.1 total cpu time spent up to now is 3388.7 secs total energy = -184.37080051 Ry Harris-Foulkes estimate = -184.37135196 Ry estimated scf accuracy < 0.00000175 Ry total magnetization = 2.57 Bohr mag/cell absolute magnetization = 2.58 Bohr mag/cell iteration #244 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 3403.8 secs total energy = -184.37146700 Ry Harris-Foulkes estimate = -184.37151940 Ry estimated scf accuracy < 0.00000168 Ry total magnetization = 2.35 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration #245 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 3416.5 secs total energy = -184.37121116 Ry Harris-Foulkes estimate = -184.37149065 Ry estimated scf accuracy < 0.00000140 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.40 Bohr mag/cell iteration #246 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.4 total cpu time spent up to now is 3430.1 secs total energy = -184.37141066 Ry Harris-Foulkes estimate = -184.37140991 Ry estimated scf accuracy < 0.00000126 Ry total magnetization = 2.50 Bohr mag/cell absolute magnetization = 2.51 Bohr mag/cell iteration #247 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3440.9 secs total energy = -184.37141244 Ry Harris-Foulkes estimate = -184.37141068 Ry estimated scf accuracy < 0.00000123 Ry total magnetization = 2.50 Bohr mag/cell absolute magnetization = 2.51 Bohr mag/cell iteration #248 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3451.7 secs total energy = -184.37141986 Ry Harris-Foulkes estimate = -184.37141253 Ry estimated scf accuracy < 0.00000126 Ry total magnetization = 2.50 Bohr mag/cell absolute magnetization = 2.51 Bohr mag/cell iteration #249 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3463.3 secs total energy = -184.37137888 Ry Harris-Foulkes estimate = -184.37142269 Ry estimated scf accuracy < 0.00000120 Ry total magnetization = 2.49 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration #250 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.6 total cpu time spent up to now is 3475.8 secs total energy = -184.37128177 Ry Harris-Foulkes estimate = -184.37139667 Ry estimated scf accuracy < 0.00000135 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.53 Bohr mag/cell iteration #251 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 3489.1 secs total energy = -184.37113167 Ry Harris-Foulkes estimate = -184.37134096 Ry estimated scf accuracy < 0.00000205 Ry total magnetization = 2.58 Bohr mag/cell absolute magnetization = 2.59 Bohr mag/cell iteration #252 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.1 total cpu time spent up to now is 3502.6 secs total energy = -184.36912833 Ry Harris-Foulkes estimate = -184.37123571 Ry estimated scf accuracy < 0.00000468 Ry total magnetization = 2.66 Bohr mag/cell absolute magnetization = 2.66 Bohr mag/cell iteration #253 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 3519.1 secs total energy = -184.37066108 Ry Harris-Foulkes estimate = -184.37160541 Ry estimated scf accuracy < 0.00000250 Ry total magnetization = 2.24 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration #254 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 3534.2 secs total energy = -184.37123222 Ry Harris-Foulkes estimate = -184.37143319 Ry estimated scf accuracy < 0.00000118 Ry total magnetization = 2.47 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration #255 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.1 total cpu time spent up to now is 3547.6 secs total energy = -184.37135985 Ry Harris-Foulkes estimate = -184.37136011 Ry estimated scf accuracy < 0.00000176 Ry total magnetization = 2.56 Bohr mag/cell absolute magnetization = 2.57 Bohr mag/cell iteration #256 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3558.5 secs total energy = -184.37135755 Ry Harris-Foulkes estimate = -184.37135985 Ry estimated scf accuracy < 0.00000176 Ry total magnetization = 2.56 Bohr mag/cell absolute magnetization = 2.57 Bohr mag/cell iteration #257 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 3571.8 secs total energy = -184.37139770 Ry Harris-Foulkes estimate = -184.37140893 Ry estimated scf accuracy < 0.00000127 Ry total magnetization = 2.51 Bohr mag/cell absolute magnetization = 2.51 Bohr mag/cell iteration #258 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 3585.1 secs total energy = -184.37145547 Ry Harris-Foulkes estimate = -184.37145252 Ry estimated scf accuracy < 0.00000114 Ry total magnetization = 2.45 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration #259 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.7 total cpu time spent up to now is 3596.2 secs total energy = -184.37141961 Ry Harris-Foulkes estimate = -184.37145583 Ry estimated scf accuracy < 0.00000101 Ry total magnetization = 2.44 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration #260 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.4 total cpu time spent up to now is 3608.6 secs total energy = -184.37143124 Ry Harris-Foulkes estimate = -184.37143414 Ry estimated scf accuracy < 0.00000106 Ry total magnetization = 2.47 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration #261 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3619.5 secs total energy = -184.37119841 Ry Harris-Foulkes estimate = -184.37143146 Ry estimated scf accuracy < 0.00000106 Ry total magnetization = 2.48 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration #262 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 3633.6 secs total energy = -184.37113479 Ry Harris-Foulkes estimate = -184.37154083 Ry estimated scf accuracy < 0.00000136 Ry total magnetization = 2.32 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration #263 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.7 total cpu time spent up to now is 3647.5 secs total energy = -184.37142174 Ry Harris-Foulkes estimate = -184.37143931 Ry estimated scf accuracy < 0.00000112 Ry total magnetization = 2.46 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration #264 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 3660.8 secs total energy = -184.37143096 Ry Harris-Foulkes estimate = -184.37148434 Ry estimated scf accuracy < 0.00000112 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.41 Bohr mag/cell iteration #265 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 3673.7 secs total energy = -184.37142363 Ry Harris-Foulkes estimate = -184.37145606 Ry estimated scf accuracy < 0.00000107 Ry total magnetization = 2.44 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration #266 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.3 negative rho (up, down): 0.000E+00 0.182E-01 total cpu time spent up to now is 3685.8 secs total energy = -184.36277166 Ry Harris-Foulkes estimate = -184.37143602 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 2.47 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration #267 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 5.2 negative rho (up, down): 0.000E+00 0.233E-04 total cpu time spent up to now is 3704.1 secs total energy = -184.36946695 Ry Harris-Foulkes estimate = -184.37155273 Ry estimated scf accuracy < 0.00066512 Ry total magnetization = 2.96 Bohr mag/cell absolute magnetization = 2.97 Bohr mag/cell iteration #268 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.3 total cpu time spent up to now is 3720.7 secs total energy = -184.36725109 Ry Harris-Foulkes estimate = -184.37012586 Ry estimated scf accuracy < 0.00018687 Ry total magnetization = 2.85 Bohr mag/cell absolute magnetization = 2.86 Bohr mag/cell iteration #269 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.9 total cpu time spent up to now is 3738.4 secs total energy = -184.37144627 Ry Harris-Foulkes estimate = -184.37151211 Ry estimated scf accuracy < 0.00000161 Ry total magnetization = 2.36 Bohr mag/cell absolute magnetization = 2.37 Bohr mag/cell iteration #270 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.2 total cpu time spent up to now is 3752.0 secs total energy = -184.37093389 Ry Harris-Foulkes estimate = -184.37159375 Ry estimated scf accuracy < 0.00000240 Ry total magnetization = 2.26 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration #271 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 3766.4 secs total energy = -184.37123382 Ry Harris-Foulkes estimate = -184.37145247 Ry estimated scf accuracy < 0.00000100 Ry total magnetization = 2.45 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration #272 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.2 total cpu time spent up to now is 3779.9 secs total energy = -184.37131761 Ry Harris-Foulkes estimate = -184.37137914 Ry estimated scf accuracy < 0.00000130 Ry total magnetization = 2.54 Bohr mag/cell absolute magnetization = 2.55 Bohr mag/cell iteration #273 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.2 total cpu time spent up to now is 3793.3 secs total energy = -184.37112508 Ry Harris-Foulkes estimate = -184.37145044 Ry estimated scf accuracy < 0.00000099 Ry total magnetization = 2.45 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration #274 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 3807.7 secs total energy = -184.37154494 Ry Harris-Foulkes estimate = -184.37158402 Ry estimated scf accuracy < 0.00000223 Ry total magnetization = 2.27 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration #275 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3821.2 secs total energy = -184.37169443 Ry Harris-Foulkes estimate = -184.37168195 Ry estimated scf accuracy < 0.00000358 Ry total magnetization = 2.16 Bohr mag/cell absolute magnetization = 2.17 Bohr mag/cell iteration #276 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 3834.6 secs total energy = -184.37127619 Ry Harris-Foulkes estimate = -184.37177571 Ry estimated scf accuracy < 0.00000492 Ry total magnetization = 2.08 Bohr mag/cell absolute magnetization = 2.09 Bohr mag/cell iteration #277 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.6 total cpu time spent up to now is 3848.4 secs total energy = -184.37074897 Ry Harris-Foulkes estimate = -184.37160450 Ry estimated scf accuracy < 0.00000248 Ry total magnetization = 2.24 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration #278 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 3863.4 secs total energy = -184.37144441 Ry Harris-Foulkes estimate = -184.37144079 Ry estimated scf accuracy < 0.00000096 Ry total magnetization = 2.46 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration #279 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.2 total cpu time spent up to now is 3874.3 secs total energy = -184.37144054 Ry Harris-Foulkes estimate = -184.37144494 Ry estimated scf accuracy < 0.00000095 Ry total magnetization = 2.46 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration #280 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.1 total cpu time spent up to now is 3885.2 secs total energy = -184.37142192 Ry Harris-Foulkes estimate = -184.37144101 Ry estimated scf accuracy < 0.00000095 Ry total magnetization = 2.46 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration #281 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3897.1 secs total energy = -184.37125726 Ry Harris-Foulkes estimate = -184.37142742 Ry estimated scf accuracy < 0.00000098 Ry total magnetization = 2.48 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration #282 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 3910.5 secs total energy = -184.37137065 Ry Harris-Foulkes estimate = -184.37136099 Ry estimated scf accuracy < 0.00000150 Ry total magnetization = 2.56 Bohr mag/cell absolute magnetization = 2.57 Bohr mag/cell iteration #283 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 3923.6 secs total energy = -184.37130409 Ry Harris-Foulkes estimate = -184.37139670 Ry estimated scf accuracy < 0.00000112 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.53 Bohr mag/cell iteration #284 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 3937.1 secs total energy = -184.37148147 Ry Harris-Foulkes estimate = -184.37147377 Ry estimated scf accuracy < 0.00000095 Ry total magnetization = 2.42 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration #285 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3948.8 secs total energy = -184.37136395 Ry Harris-Foulkes estimate = -184.37148633 Ry estimated scf accuracy < 0.00000099 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.40 Bohr mag/cell iteration #286 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.4 total cpu time spent up to now is 3962.4 secs total energy = -184.37138002 Ry Harris-Foulkes estimate = -184.37158049 Ry estimated scf accuracy < 0.00000178 Ry total magnetization = 2.27 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration #287 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3975.8 secs total energy = -184.37149929 Ry Harris-Foulkes estimate = -184.37150714 Ry estimated scf accuracy < 0.00000111 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.37 Bohr mag/cell iteration #288 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.9 total cpu time spent up to now is 3987.3 secs total energy = -184.37150145 Ry Harris-Foulkes estimate = -184.37150054 Ry estimated scf accuracy < 0.00000108 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration #289 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3998.1 secs total energy = -184.37136446 Ry Harris-Foulkes estimate = -184.37150148 Ry estimated scf accuracy < 0.00000107 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration #290 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 4011.5 secs total energy = -184.37142226 Ry Harris-Foulkes estimate = -184.37144921 Ry estimated scf accuracy < 0.00000095 Ry total magnetization = 2.45 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration #291 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.3 total cpu time spent up to now is 4023.7 secs total energy = -184.37142226 Ry Harris-Foulkes estimate = -184.37143166 Ry estimated scf accuracy < 0.00000100 Ry total magnetization = 2.48 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration #292 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.9 total cpu time spent up to now is 4035.2 secs total energy = -184.37136317 Ry Harris-Foulkes estimate = -184.37142397 Ry estimated scf accuracy < 0.00000100 Ry total magnetization = 2.49 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration #293 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 4048.3 secs total energy = -184.37124792 Ry Harris-Foulkes estimate = -184.37139110 Ry estimated scf accuracy < 0.00000119 Ry total magnetization = 2.53 Bohr mag/cell absolute magnetization = 2.54 Bohr mag/cell iteration #294 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 4061.7 secs total energy = -184.37111401 Ry Harris-Foulkes estimate = -184.37132460 Ry estimated scf accuracy < 0.00000211 Ry total magnetization = 2.59 Bohr mag/cell absolute magnetization = 2.60 Bohr mag/cell iteration #295 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 4076.0 secs total energy = -184.37112592 Ry Harris-Foulkes estimate = -184.37145060 Ry estimated scf accuracy < 0.00000099 Ry total magnetization = 2.45 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration #296 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 4090.5 secs total energy = -184.37127210 Ry Harris-Foulkes estimate = -184.37158403 Ry estimated scf accuracy < 0.00000199 Ry total magnetization = 2.27 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration #297 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.4 total cpu time spent up to now is 4104.1 secs total energy = -184.37137479 Ry Harris-Foulkes estimate = -184.37148986 Ry estimated scf accuracy < 0.00000116 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.40 Bohr mag/cell iteration #298 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.4 total cpu time spent up to now is 4117.6 secs total energy = -184.37157026 Ry Harris-Foulkes estimate = -184.37158271 Ry estimated scf accuracy < 0.00000185 Ry total magnetization = 2.27 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration #299 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.9 total cpu time spent up to now is 4129.1 secs total energy = -184.37130234 Ry Harris-Foulkes estimate = -184.37157234 Ry estimated scf accuracy < 0.00000175 Ry total magnetization = 2.28 Bohr mag/cell absolute magnetization = 2.29 Bohr mag/cell iteration #300 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 4142.6 secs total energy = -184.37137449 Ry Harris-Foulkes estimate = -184.37148717 Ry estimated scf accuracy < 0.00000109 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.40 Bohr mag/cell iteration #301 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 4156.0 secs total energy = -184.37144226 Ry Harris-Foulkes estimate = -184.37144107 Ry estimated scf accuracy < 0.00000098 Ry total magnetization = 2.46 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration #302 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 4166.9 secs total energy = -184.37141844 Ry Harris-Foulkes estimate = -184.37144231 Ry estimated scf accuracy < 0.00000098 Ry total magnetization = 2.46 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration #303 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.1 total cpu time spent up to now is 4179.0 secs total energy = -184.37100224 Ry Harris-Foulkes estimate = -184.37142619 Ry estimated scf accuracy < 0.00000101 Ry total magnetization = 2.48 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration #304 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 4193.2 secs total energy = -184.37078612 Ry Harris-Foulkes estimate = -184.37129913 Ry estimated scf accuracy < 0.00000260 Ry total magnetization = 2.61 Bohr mag/cell absolute magnetization = 2.62 Bohr mag/cell iteration #305 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 4208.4 secs total energy = -184.37136389 Ry Harris-Foulkes estimate = -184.37148221 Ry estimated scf accuracy < 0.00000106 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.41 Bohr mag/cell iteration #306 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.4 total cpu time spent up to now is 4222.0 secs total energy = -184.37149195 Ry Harris-Foulkes estimate = -184.37157359 Ry estimated scf accuracy < 0.00000182 Ry total magnetization = 2.28 Bohr mag/cell absolute magnetization = 2.29 Bohr mag/cell iteration #307 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 4235.3 secs total energy = -184.37153877 Ry Harris-Foulkes estimate = -184.37153157 Ry estimated scf accuracy < 0.00000140 Ry total magnetization = 2.33 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration #308 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.9 total cpu time spent up to now is 4246.8 secs total energy = -184.37139206 Ry Harris-Foulkes estimate = -184.37154089 Ry estimated scf accuracy < 0.00000149 Ry total magnetization = 2.32 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration #309 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 4260.2 secs total energy = -184.37066869 Ry Harris-Foulkes estimate = -184.37148347 Ry estimated scf accuracy < 0.00000110 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.41 Bohr mag/cell iteration #310 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 4275.4 secs total energy = -184.37139173 Ry Harris-Foulkes estimate = -184.37173673 Ry estimated scf accuracy < 0.00000386 Ry total magnetization = 2.12 Bohr mag/cell absolute magnetization = 2.12 Bohr mag/cell iteration #311 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 4289.0 secs total energy = -184.37128138 Ry Harris-Foulkes estimate = -184.37160425 Ry estimated scf accuracy < 0.00000215 Ry total magnetization = 2.24 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration #312 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.4 total cpu time spent up to now is 4302.5 secs total energy = -184.36827932 Ry Harris-Foulkes estimate = -184.37150443 Ry estimated scf accuracy < 0.00000119 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration #313 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.2 total cpu time spent up to now is 4319.3 secs total energy = -184.37108666 Ry Harris-Foulkes estimate = -184.37097483 Ry estimated scf accuracy < 0.00001761 Ry total magnetization = 2.75 Bohr mag/cell absolute magnetization = 2.76 Bohr mag/cell iteration #314 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 4332.8 secs total energy = -184.37119563 Ry Harris-Foulkes estimate = -184.37116746 Ry estimated scf accuracy < 0.00000679 Ry total magnetization = 2.69 Bohr mag/cell absolute magnetization = 2.70 Bohr mag/cell iteration #315 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.2 total cpu time spent up to now is 4346.3 secs total energy = -184.37015105 Ry Harris-Foulkes estimate = -184.37130123 Ry estimated scf accuracy < 0.00000268 Ry total magnetization = 2.61 Bohr mag/cell absolute magnetization = 2.62 Bohr mag/cell iteration #316 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 4362.4 secs total energy = -184.37108260 Ry Harris-Foulkes estimate = -184.37155334 Ry estimated scf accuracy < 0.00000179 Ry total magnetization = 2.30 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration #317 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 4377.2 secs total energy = -184.37182258 Ry Harris-Foulkes estimate = -184.37179554 Ry estimated scf accuracy < 0.00000494 Ry total magnetization = 2.07 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration #318 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 4390.6 secs total energy = -184.37196602 Ry Harris-Foulkes estimate = -184.37192798 Ry estimated scf accuracy < 0.00000663 Ry total magnetization = 1.98 Bohr mag/cell absolute magnetization = 1.98 Bohr mag/cell iteration #319 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.2 total cpu time spent up to now is 4404.1 secs total energy = -184.36840879 Ry Harris-Foulkes estimate = -184.37211929 Ry estimated scf accuracy < 0.00000936 Ry total magnetization = 1.86 Bohr mag/cell absolute magnetization = 1.87 Bohr mag/cell iteration #320 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 4420.5 secs total energy = -184.37038291 Ry Harris-Foulkes estimate = -184.37151660 Ry estimated scf accuracy < 0.00000132 Ry total magnetization = 2.35 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration #321 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 4436.0 secs total energy = -184.37004354 Ry Harris-Foulkes estimate = -184.37132366 Ry estimated scf accuracy < 0.00000209 Ry total magnetization = 2.60 Bohr mag/cell absolute magnetization = 2.60 Bohr mag/cell iteration #322 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 4452.0 secs total energy = -184.37078646 Ry Harris-Foulkes estimate = -184.37081468 Ry estimated scf accuracy < 0.00003074 Ry total magnetization = 2.78 Bohr mag/cell absolute magnetization = 2.79 Bohr mag/cell iteration #323 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.1 total cpu time spent up to now is 4463.5 secs total energy = -184.37088209 Ry Harris-Foulkes estimate = -184.37078705 Ry estimated scf accuracy < 0.00003367 Ry total magnetization = 2.79 Bohr mag/cell absolute magnetization = 2.79 Bohr mag/cell iteration #324 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.6 total cpu time spent up to now is 4476.3 secs total energy = -184.37099374 Ry Harris-Foulkes estimate = -184.37089136 Ry estimated scf accuracy < 0.00002348 Ry total magnetization = 2.77 Bohr mag/cell absolute magnetization = 2.77 Bohr mag/cell iteration #325 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 4489.6 secs total energy = -184.37100607 Ry Harris-Foulkes estimate = -184.37101226 Ry estimated scf accuracy < 0.00001461 Ry total magnetization = 2.74 Bohr mag/cell absolute magnetization = 2.75 Bohr mag/cell iteration #326 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 4504.3 secs total energy = -184.37129700 Ry Harris-Foulkes estimate = -184.37129361 Ry estimated scf accuracy < 0.00000263 Ry total magnetization = 2.62 Bohr mag/cell absolute magnetization = 2.63 Bohr mag/cell iteration #327 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.1 total cpu time spent up to now is 4515.2 secs total energy = -184.36730287 Ry Harris-Foulkes estimate = -184.37129712 Ry estimated scf accuracy < 0.00000257 Ry total magnetization = 2.62 Bohr mag/cell absolute magnetization = 2.62 Bohr mag/cell iteration #328 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.3 total cpu time spent up to now is 4532.2 secs total energy = -184.37187756 Ry Harris-Foulkes estimate = -184.37184091 Ry estimated scf accuracy < 0.00000541 Ry total magnetization = 2.03 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration #329 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.5 total cpu time spent up to now is 4544.7 secs total energy = -184.35994973 Ry Harris-Foulkes estimate = -184.37189437 Ry estimated scf accuracy < 0.00000614 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration #330 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 5.0 total cpu time spent up to now is 4562.6 secs total energy = -184.36765892 Ry Harris-Foulkes estimate = -184.37078053 Ry estimated scf accuracy < 0.00003556 Ry total magnetization = 2.79 Bohr mag/cell absolute magnetization = 2.79 Bohr mag/cell iteration #331 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.4 total cpu time spent up to now is 4579.8 secs total energy = -184.36418996 Ry Harris-Foulkes estimate = -184.37156600 Ry estimated scf accuracy < 0.00000194 Ry total magnetization = 2.29 Bohr mag/cell absolute magnetization = 2.29 Bohr mag/cell iteration #332 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.8 total cpu time spent up to now is 4597.2 secs total energy = -184.35411479 Ry Harris-Foulkes estimate = -184.37309074 Ry estimated scf accuracy < 0.00007570 Ry total magnetization = 1.45 Bohr mag/cell absolute magnetization = 1.45 Bohr mag/cell iteration #333 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 5.0 total cpu time spent up to now is 4615.0 secs total energy = -184.37071570 Ry Harris-Foulkes estimate = -184.37134360 Ry estimated scf accuracy < 0.00000171 Ry total magnetization = 2.58 Bohr mag/cell absolute magnetization = 2.59 Bohr mag/cell iteration #334 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 4629.9 secs total energy = -184.37052516 Ry Harris-Foulkes estimate = -184.37109356 Ry estimated scf accuracy < 0.00000948 Ry total magnetization = 2.72 Bohr mag/cell absolute magnetization = 2.72 Bohr mag/cell iteration #335 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 4645.6 secs total energy = -184.37108180 Ry Harris-Foulkes estimate = -184.37142353 Ry estimated scf accuracy < 0.00000104 Ry total magnetization = 2.49 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration #336 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 4660.1 secs total energy = -184.37151281 Ry Harris-Foulkes estimate = -184.37155364 Ry estimated scf accuracy < 0.00000172 Ry total magnetization = 2.30 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration #337 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4673.5 secs total energy = -184.37163054 Ry Harris-Foulkes estimate = -184.37163883 Ry estimated scf accuracy < 0.00000293 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.21 Bohr mag/cell iteration #338 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 4686.9 secs total energy = -184.37175346 Ry Harris-Foulkes estimate = -184.37173772 Ry estimated scf accuracy < 0.00000428 Ry total magnetization = 2.11 Bohr mag/cell absolute magnetization = 2.12 Bohr mag/cell iteration #339 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 4700.3 secs total energy = -184.37080366 Ry Harris-Foulkes estimate = -184.37185731 Ry estimated scf accuracy < 0.00000585 Ry total magnetization = 2.02 Bohr mag/cell absolute magnetization = 2.03 Bohr mag/cell iteration #340 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 4715.1 secs total energy = -184.37158826 Ry Harris-Foulkes estimate = -184.37158218 Ry estimated scf accuracy < 0.00000218 Ry total magnetization = 2.27 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration #341 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.6 total cpu time spent up to now is 4726.2 secs total energy = -184.37158708 Ry Harris-Foulkes estimate = -184.37158916 Ry estimated scf accuracy < 0.00000228 Ry total magnetization = 2.26 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration #342 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 4739.5 secs total energy = -184.37165968 Ry Harris-Foulkes estimate = -184.37165808 Ry estimated scf accuracy < 0.00000323 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.19 Bohr mag/cell iteration #343 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 4750.4 secs total energy = -184.36668267 Ry Harris-Foulkes estimate = -184.37165971 Ry estimated scf accuracy < 0.00000327 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.19 Bohr mag/cell iteration #344 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.3 total cpu time spent up to now is 4767.4 secs total energy = -184.36625613 Ry Harris-Foulkes estimate = -184.37113381 Ry estimated scf accuracy < 0.00000792 Ry total magnetization = 2.70 Bohr mag/cell absolute magnetization = 2.71 Bohr mag/cell iteration #345 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.5 total cpu time spent up to now is 4784.5 secs total energy = -184.36962391 Ry Harris-Foulkes estimate = -184.37179404 Ry estimated scf accuracy < 0.00000485 Ry total magnetization = 2.07 Bohr mag/cell absolute magnetization = 2.08 Bohr mag/cell iteration #346 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 4800.4 secs total energy = -184.37051971 Ry Harris-Foulkes estimate = -184.37145983 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 2.44 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration #347 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 4815.8 secs total energy = -184.37110552 Ry Harris-Foulkes estimate = -184.37125770 Ry estimated scf accuracy < 0.00000353 Ry total magnetization = 2.64 Bohr mag/cell absolute magnetization = 2.65 Bohr mag/cell iteration #348 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 4829.2 secs total energy = -184.37120891 Ry Harris-Foulkes estimate = -184.37115619 Ry estimated scf accuracy < 0.00000700 Ry total magnetization = 2.69 Bohr mag/cell absolute magnetization = 2.70 Bohr mag/cell iteration #349 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 4842.6 secs total energy = -184.37116293 Ry Harris-Foulkes estimate = -184.37124416 Ry estimated scf accuracy < 0.00000384 Ry total magnetization = 2.65 Bohr mag/cell absolute magnetization = 2.66 Bohr mag/cell iteration #350 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 4855.6 secs total energy = -184.37107616 Ry Harris-Foulkes estimate = -184.37118234 Ry estimated scf accuracy < 0.00000624 Ry total magnetization = 2.68 Bohr mag/cell absolute magnetization = 2.69 Bohr mag/cell iteration #351 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 4870.0 secs total energy = -184.37137366 Ry Harris-Foulkes estimate = -184.37136839 Ry estimated scf accuracy < 0.00000151 Ry total magnetization = 2.55 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration #352 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 4883.3 secs total energy = -184.37098988 Ry Harris-Foulkes estimate = -184.37140769 Ry estimated scf accuracy < 0.00000115 Ry total magnetization = 2.51 Bohr mag/cell absolute magnetization = 2.51 Bohr mag/cell iteration #353 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 4897.3 secs total energy = -184.37048672 Ry Harris-Foulkes estimate = -184.37127129 Ry estimated scf accuracy < 0.00000326 Ry total magnetization = 2.63 Bohr mag/cell absolute magnetization = 2.64 Bohr mag/cell iteration #354 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 4912.6 secs total energy = -184.36794625 Ry Harris-Foulkes estimate = -184.37088826 Ry estimated scf accuracy < 0.00002391 Ry total magnetization = 2.77 Bohr mag/cell absolute magnetization = 2.78 Bohr mag/cell iteration #355 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.3 total cpu time spent up to now is 4929.6 secs total energy = -184.37158218 Ry Harris-Foulkes estimate = -184.37156907 Ry estimated scf accuracy < 0.00000198 Ry total magnetization = 2.28 Bohr mag/cell absolute magnetization = 2.29 Bohr mag/cell iteration #356 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.2 total cpu time spent up to now is 4941.8 secs total energy = -184.37159348 Ry Harris-Foulkes estimate = -184.37159301 Ry estimated scf accuracy < 0.00000233 Ry total magnetization = 2.26 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration #357 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 4952.6 secs total energy = -184.37159767 Ry Harris-Foulkes estimate = -184.37159348 Ry estimated scf accuracy < 0.00000234 Ry total magnetization = 2.26 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration #358 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 4963.5 secs total energy = -184.37160863 Ry Harris-Foulkes estimate = -184.37159803 Ry estimated scf accuracy < 0.00000239 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration #359 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.9 total cpu time spent up to now is 4975.0 secs total energy = -184.37160121 Ry Harris-Foulkes estimate = -184.37161172 Ry estimated scf accuracy < 0.00000256 Ry total magnetization = 2.24 Bohr mag/cell absolute magnetization = 2.24 Bohr mag/cell iteration #360 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.9 total cpu time spent up to now is 4986.4 secs total energy = -184.37160081 Ry Harris-Foulkes estimate = -184.37160258 Ry estimated scf accuracy < 0.00000244 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration #361 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 4997.3 secs total energy = -184.37147432 Ry Harris-Foulkes estimate = -184.37160086 Ry estimated scf accuracy < 0.00000245 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration #362 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 5010.6 secs total energy = -184.37154299 Ry Harris-Foulkes estimate = -184.37154263 Ry estimated scf accuracy < 0.00000189 Ry total magnetization = 2.32 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration #363 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5021.5 secs total energy = -184.36996333 Ry Harris-Foulkes estimate = -184.37154301 Ry estimated scf accuracy < 0.00000159 Ry total magnetization = 2.32 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration #364 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5037.4 secs total energy = -184.37118293 Ry Harris-Foulkes estimate = -184.37130874 Ry estimated scf accuracy < 0.00000231 Ry total magnetization = 2.61 Bohr mag/cell absolute magnetization = 2.62 Bohr mag/cell iteration #365 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 5050.8 secs total energy = -184.36846778 Ry Harris-Foulkes estimate = -184.37123083 Ry estimated scf accuracy < 0.00000425 Ry total magnetization = 2.66 Bohr mag/cell absolute magnetization = 2.67 Bohr mag/cell iteration #366 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 5067.5 secs total energy = -184.37129867 Ry Harris-Foulkes estimate = -184.37166152 Ry estimated scf accuracy < 0.00000307 Ry total magnetization = 2.18 Bohr mag/cell absolute magnetization = 2.19 Bohr mag/cell iteration #367 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5082.1 secs total energy = -184.37184906 Ry Harris-Foulkes estimate = -184.37196649 Ry estimated scf accuracy < 0.00000711 Ry total magnetization = 1.95 Bohr mag/cell absolute magnetization = 1.96 Bohr mag/cell iteration #368 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 5095.2 secs total energy = -184.37093422 Ry Harris-Foulkes estimate = -184.37188391 Ry estimated scf accuracy < 0.00000601 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration #369 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5109.9 secs total energy = -184.37154988 Ry Harris-Foulkes estimate = -184.37161163 Ry estimated scf accuracy < 0.00000249 Ry total magnetization = 2.24 Bohr mag/cell absolute magnetization = 2.24 Bohr mag/cell iteration #370 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 5122.6 secs total energy = -184.37155268 Ry Harris-Foulkes estimate = -184.37157443 Ry estimated scf accuracy < 0.00000199 Ry total magnetization = 2.28 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration #371 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 5136.0 secs total energy = -184.37161373 Ry Harris-Foulkes estimate = -184.37165535 Ry estimated scf accuracy < 0.00000300 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.20 Bohr mag/cell iteration #372 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.1 total cpu time spent up to now is 5148.1 secs total energy = -184.37164291 Ry Harris-Foulkes estimate = -184.37162574 Ry estimated scf accuracy < 0.00000257 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration #373 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 5160.3 secs total energy = -184.36613020 Ry Harris-Foulkes estimate = -184.37165345 Ry estimated scf accuracy < 0.00000293 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.20 Bohr mag/cell iteration #374 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.4 total cpu time spent up to now is 5177.4 secs total energy = -184.36591753 Ry Harris-Foulkes estimate = -184.37105732 Ry estimated scf accuracy < 0.00001152 Ry total magnetization = 2.73 Bohr mag/cell absolute magnetization = 2.73 Bohr mag/cell iteration #375 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.6 total cpu time spent up to now is 5194.7 secs total energy = -184.36978578 Ry Harris-Foulkes estimate = -184.37177961 Ry estimated scf accuracy < 0.00000464 Ry total magnetization = 2.08 Bohr mag/cell absolute magnetization = 2.09 Bohr mag/cell iteration #376 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5211.0 secs total energy = -184.37257024 Ry Harris-Foulkes estimate = -184.37270886 Ry estimated scf accuracy < 0.00003007 Ry total magnetization = 1.59 Bohr mag/cell absolute magnetization = 1.60 Bohr mag/cell iteration #377 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 5223.8 secs total energy = -184.37264318 Ry Harris-Foulkes estimate = -184.37259665 Ry estimated scf accuracy < 0.00002335 Ry total magnetization = 1.64 Bohr mag/cell absolute magnetization = 1.64 Bohr mag/cell iteration #378 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 5235.8 secs total energy = -184.37251623 Ry Harris-Foulkes estimate = -184.37264905 Ry estimated scf accuracy < 0.00002617 Ry total magnetization = 1.62 Bohr mag/cell absolute magnetization = 1.62 Bohr mag/cell iteration #379 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 5248.7 secs total energy = -184.37251628 Ry Harris-Foulkes estimate = -184.37254140 Ry estimated scf accuracy < 0.00002065 Ry total magnetization = 1.66 Bohr mag/cell absolute magnetization = 1.67 Bohr mag/cell iteration #380 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 5263.1 secs total energy = -184.37298649 Ry Harris-Foulkes estimate = -184.37306558 Ry estimated scf accuracy < 0.00006911 Ry total magnetization = 1.46 Bohr mag/cell absolute magnetization = 1.46 Bohr mag/cell iteration #381 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5277.8 secs total energy = -184.37302441 Ry Harris-Foulkes estimate = -184.37365871 Ry estimated scf accuracy < 0.00026440 Ry total magnetization = 1.23 Bohr mag/cell absolute magnetization = 1.24 Bohr mag/cell iteration #382 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 5293.2 secs total energy = -184.36963645 Ry Harris-Foulkes estimate = -184.37423421 Ry estimated scf accuracy < 0.00115260 Ry total magnetization = 0.96 Bohr mag/cell absolute magnetization = 0.96 Bohr mag/cell iteration #383 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.5 total cpu time spent up to now is 5309.7 secs total energy = -184.35859066 Ry Harris-Foulkes estimate = -184.37306674 Ry estimated scf accuracy < 0.00007071 Ry total magnetization = 1.46 Bohr mag/cell absolute magnetization = 1.46 Bohr mag/cell iteration #384 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.9 total cpu time spent up to now is 5327.4 secs total energy = -184.37051596 Ry Harris-Foulkes estimate = -184.37144659 Ry estimated scf accuracy < 0.00000092 Ry total magnetization = 2.45 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration #385 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5342.8 secs total energy = -184.35580744 Ry Harris-Foulkes estimate = -184.37123331 Ry estimated scf accuracy < 0.00000413 Ry total magnetization = 2.66 Bohr mag/cell absolute magnetization = 2.66 Bohr mag/cell iteration #386 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 5.0 total cpu time spent up to now is 5360.8 secs total energy = -184.37023990 Ry Harris-Foulkes estimate = -184.37294987 Ry estimated scf accuracy < 0.00005755 Ry total magnetization = 1.50 Bohr mag/cell absolute magnetization = 1.50 Bohr mag/cell iteration #387 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5376.4 secs total energy = -184.36606988 Ry Harris-Foulkes estimate = -184.37207567 Ry estimated scf accuracy < 0.00000874 Ry total magnetization = 1.89 Bohr mag/cell absolute magnetization = 1.89 Bohr mag/cell iteration #388 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.3 total cpu time spent up to now is 5393.4 secs total energy = -184.36920490 Ry Harris-Foulkes estimate = -184.37140552 Ry estimated scf accuracy < 0.00000108 Ry total magnetization = 2.51 Bohr mag/cell absolute magnetization = 2.52 Bohr mag/cell iteration #389 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.2 total cpu time spent up to now is 5409.8 secs total energy = -184.37067876 Ry Harris-Foulkes estimate = -184.37079854 Ry estimated scf accuracy < 0.00003210 Ry total magnetization = 2.78 Bohr mag/cell absolute magnetization = 2.79 Bohr mag/cell iteration #390 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 5422.8 secs total energy = -184.37090935 Ry Harris-Foulkes estimate = -184.37068708 Ry estimated scf accuracy < 0.00004750 Ry total magnetization = 2.80 Bohr mag/cell absolute magnetization = 2.81 Bohr mag/cell iteration #391 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5437.7 secs total energy = -184.37078483 Ry Harris-Foulkes estimate = -184.37111625 Ry estimated scf accuracy < 0.00000892 Ry total magnetization = 2.71 Bohr mag/cell absolute magnetization = 2.72 Bohr mag/cell iteration #392 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5453.1 secs total energy = -184.37122819 Ry Harris-Foulkes estimate = -184.37139678 Ry estimated scf accuracy < 0.00000124 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.53 Bohr mag/cell iteration #393 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 5466.5 secs total energy = -184.37119336 Ry Harris-Foulkes estimate = -184.37132342 Ry estimated scf accuracy < 0.00000219 Ry total magnetization = 2.60 Bohr mag/cell absolute magnetization = 2.60 Bohr mag/cell iteration #394 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.6 total cpu time spent up to now is 5480.3 secs total energy = -184.37137499 Ry Harris-Foulkes estimate = -184.37143307 Ry estimated scf accuracy < 0.00000098 Ry total magnetization = 2.47 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration #395 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 5493.7 secs total energy = -184.37077088 Ry Harris-Foulkes estimate = -184.37149612 Ry estimated scf accuracy < 0.00000105 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.39 Bohr mag/cell iteration #396 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5509.0 secs total energy = -184.37144071 Ry Harris-Foulkes estimate = -184.37174393 Ry estimated scf accuracy < 0.00000394 Ry total magnetization = 2.11 Bohr mag/cell absolute magnetization = 2.12 Bohr mag/cell iteration #397 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 5522.5 secs total energy = -184.37156963 Ry Harris-Foulkes estimate = -184.37161919 Ry estimated scf accuracy < 0.00000231 Ry total magnetization = 2.23 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration #398 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.5 total cpu time spent up to now is 5535.0 secs total energy = -184.37127667 Ry Harris-Foulkes estimate = -184.37158699 Ry estimated scf accuracy < 0.00000192 Ry total magnetization = 2.26 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration #399 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 5549.3 secs total energy = -184.36971574 Ry Harris-Foulkes estimate = -184.37180835 Ry estimated scf accuracy < 0.00000479 Ry total magnetization = 2.06 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration #400 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5565.2 secs total energy = -184.37033933 Ry Harris-Foulkes estimate = -184.37147171 Ry estimated scf accuracy < 0.00000098 Ry total magnetization = 2.42 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration #401 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5580.8 secs total energy = -184.36899731 Ry Harris-Foulkes estimate = -184.37124832 Ry estimated scf accuracy < 0.00000374 Ry total magnetization = 2.65 Bohr mag/cell absolute magnetization = 2.66 Bohr mag/cell iteration #402 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 5597.3 secs total energy = -184.37164330 Ry Harris-Foulkes estimate = -184.37162567 Ry estimated scf accuracy < 0.00000244 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration #403 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 5610.5 secs total energy = -184.37152771 Ry Harris-Foulkes estimate = -184.37167504 Ry estimated scf accuracy < 0.00000309 Ry total magnetization = 2.17 Bohr mag/cell absolute magnetization = 2.18 Bohr mag/cell iteration #404 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 5623.8 secs total energy = -184.37158519 Ry Harris-Foulkes estimate = -184.37160204 Ry estimated scf accuracy < 0.00000209 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration #405 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 5637.2 secs total energy = -184.37109652 Ry Harris-Foulkes estimate = -184.37169137 Ry estimated scf accuracy < 0.00000328 Ry total magnetization = 2.16 Bohr mag/cell absolute magnetization = 2.16 Bohr mag/cell iteration #406 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 5651.3 secs total energy = -184.37126974 Ry Harris-Foulkes estimate = -184.37152999 Ry estimated scf accuracy < 0.00000132 Ry total magnetization = 2.34 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration #407 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 5664.9 secs total energy = -184.37122593 Ry Harris-Foulkes estimate = -184.37145178 Ry estimated scf accuracy < 0.00000094 Ry total magnetization = 2.45 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration #408 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.7 total cpu time spent up to now is 5678.9 secs total energy = -184.37031091 Ry Harris-Foulkes estimate = -184.37156369 Ry estimated scf accuracy < 0.00000170 Ry total magnetization = 2.29 Bohr mag/cell absolute magnetization = 2.30 Bohr mag/cell iteration #409 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5694.3 secs total energy = -184.37137879 Ry Harris-Foulkes estimate = -184.37136768 Ry estimated scf accuracy < 0.00000141 Ry total magnetization = 2.55 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration #410 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 5706.9 secs total energy = -184.37042938 Ry Harris-Foulkes estimate = -184.37139742 Ry estimated scf accuracy < 0.00000114 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.53 Bohr mag/cell iteration #411 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5722.4 secs total energy = -184.36947277 Ry Harris-Foulkes estimate = -184.37111274 Ry estimated scf accuracy < 0.00000888 Ry total magnetization = 2.71 Bohr mag/cell absolute magnetization = 2.72 Bohr mag/cell iteration #412 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 5738.9 secs total energy = -184.37122017 Ry Harris-Foulkes estimate = -184.37152167 Ry estimated scf accuracy < 0.00000131 Ry total magnetization = 2.35 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration #413 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.4 total cpu time spent up to now is 5752.4 secs total energy = -184.37117037 Ry Harris-Foulkes estimate = -184.37143720 Ry estimated scf accuracy < 0.00000099 Ry total magnetization = 2.47 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration #414 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 5766.5 secs total energy = -184.37138465 Ry Harris-Foulkes estimate = -184.37155483 Ry estimated scf accuracy < 0.00000169 Ry total magnetization = 2.30 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration #415 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.5 total cpu time spent up to now is 5780.4 secs total energy = -184.37029668 Ry Harris-Foulkes estimate = -184.37170101 Ry estimated scf accuracy < 0.00000360 Ry total magnetization = 2.15 Bohr mag/cell absolute magnetization = 2.15 Bohr mag/cell iteration #416 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5795.8 secs total energy = -184.37136689 Ry Harris-Foulkes estimate = -184.37145959 Ry estimated scf accuracy < 0.00000100 Ry total magnetization = 2.44 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration #417 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 5809.3 secs total energy = -184.37149316 Ry Harris-Foulkes estimate = -184.37153688 Ry estimated scf accuracy < 0.00000148 Ry total magnetization = 2.33 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration #418 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.5 total cpu time spent up to now is 5821.8 secs total energy = -184.37149543 Ry Harris-Foulkes estimate = -184.37151087 Ry estimated scf accuracy < 0.00000125 Ry total magnetization = 2.36 Bohr mag/cell absolute magnetization = 2.37 Bohr mag/cell iteration #419 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 5833.5 secs total energy = -184.37150817 Ry Harris-Foulkes estimate = -184.37149928 Ry estimated scf accuracy < 0.00000117 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration #420 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.1 total cpu time spent up to now is 5845.7 secs total energy = -184.36957964 Ry Harris-Foulkes estimate = -184.37151843 Ry estimated scf accuracy < 0.00000134 Ry total magnetization = 2.35 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration #421 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5861.9 secs total energy = -184.36934147 Ry Harris-Foulkes estimate = -184.37122285 Ry estimated scf accuracy < 0.00000451 Ry total magnetization = 2.66 Bohr mag/cell absolute magnetization = 2.67 Bohr mag/cell iteration #422 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 5878.3 secs total energy = -184.37044439 Ry Harris-Foulkes estimate = -184.37157925 Ry estimated scf accuracy < 0.00000193 Ry total magnetization = 2.27 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration #423 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5893.7 secs total energy = -184.37099781 Ry Harris-Foulkes estimate = -184.37139401 Ry estimated scf accuracy < 0.00000117 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.53 Bohr mag/cell iteration #424 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5908.4 secs total energy = -184.37132427 Ry Harris-Foulkes estimate = -184.37153212 Ry estimated scf accuracy < 0.00000142 Ry total magnetization = 2.33 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration #425 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.7 total cpu time spent up to now is 5922.4 secs total energy = -184.36954847 Ry Harris-Foulkes estimate = -184.37167746 Ry estimated scf accuracy < 0.00000322 Ry total magnetization = 2.17 Bohr mag/cell absolute magnetization = 2.17 Bohr mag/cell iteration #426 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5938.4 secs total energy = -184.37135248 Ry Harris-Foulkes estimate = -184.37139443 Ry estimated scf accuracy < 0.00000117 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.53 Bohr mag/cell iteration #427 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.6 total cpu time spent up to now is 5950.9 secs total energy = -184.37136524 Ry Harris-Foulkes estimate = -184.37136762 Ry estimated scf accuracy < 0.00000143 Ry total magnetization = 2.55 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration #428 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5961.8 secs total energy = -184.37137426 Ry Harris-Foulkes estimate = -184.37136534 Ry estimated scf accuracy < 0.00000145 Ry total magnetization = 2.56 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration #429 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 5973.3 secs total energy = -184.37133588 Ry Harris-Foulkes estimate = -184.37137674 Ry estimated scf accuracy < 0.00000133 Ry total magnetization = 2.54 Bohr mag/cell absolute magnetization = 2.55 Bohr mag/cell iteration #430 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.4 total cpu time spent up to now is 5985.7 secs total energy = -184.37119979 Ry Harris-Foulkes estimate = -184.37134934 Ry estimated scf accuracy < 0.00000166 Ry total magnetization = 2.57 Bohr mag/cell absolute magnetization = 2.58 Bohr mag/cell iteration #431 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 5999.2 secs total energy = -184.37100513 Ry Harris-Foulkes estimate = -184.37127006 Ry estimated scf accuracy < 0.00000319 Ry total magnetization = 2.64 Bohr mag/cell absolute magnetization = 2.64 Bohr mag/cell iteration #432 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 6013.9 secs total energy = -184.37127490 Ry Harris-Foulkes estimate = -184.37143373 Ry estimated scf accuracy < 0.00000098 Ry total magnetization = 2.47 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration #433 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 6027.3 secs total energy = -184.36526694 Ry Harris-Foulkes estimate = -184.37137153 Ry estimated scf accuracy < 0.00000138 Ry total magnetization = 2.55 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration #434 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.6 total cpu time spent up to now is 6044.5 secs total energy = -184.36893939 Ry Harris-Foulkes estimate = -184.37221873 Ry estimated scf accuracy < 0.00001122 Ry total magnetization = 1.81 Bohr mag/cell absolute magnetization = 1.82 Bohr mag/cell iteration #435 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 6060.6 secs total energy = -184.37151832 Ry Harris-Foulkes estimate = -184.37158169 Ry estimated scf accuracy < 0.00000197 Ry total magnetization = 2.27 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration #436 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 6074.1 secs total energy = -184.37171128 Ry Harris-Foulkes estimate = -184.37169371 Ry estimated scf accuracy < 0.00000345 Ry total magnetization = 2.15 Bohr mag/cell absolute magnetization = 2.16 Bohr mag/cell iteration #437 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 6085.9 secs total energy = -184.37109779 Ry Harris-Foulkes estimate = -184.37171658 Ry estimated scf accuracy < 0.00000377 Ry total magnetization = 2.13 Bohr mag/cell absolute magnetization = 2.14 Bohr mag/cell iteration #438 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 6100.0 secs total energy = -184.37138825 Ry Harris-Foulkes estimate = -184.37154427 Ry estimated scf accuracy < 0.00000154 Ry total magnetization = 2.32 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration #439 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 6113.4 secs total energy = -184.37149323 Ry Harris-Foulkes estimate = -184.37148489 Ry estimated scf accuracy < 0.00000107 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.41 Bohr mag/cell iteration #440 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.2 total cpu time spent up to now is 6125.6 secs total energy = -184.37042733 Ry Harris-Foulkes estimate = -184.37150367 Ry estimated scf accuracy < 0.00000118 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration #441 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6141.1 secs total energy = -184.37132833 Ry Harris-Foulkes estimate = -184.37131213 Ry estimated scf accuracy < 0.00000226 Ry total magnetization = 2.61 Bohr mag/cell absolute magnetization = 2.61 Bohr mag/cell iteration #442 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.2 total cpu time spent up to now is 6153.2 secs total energy = -184.37128106 Ry Harris-Foulkes estimate = -184.37133442 Ry estimated scf accuracy < 0.00000187 Ry total magnetization = 2.59 Bohr mag/cell absolute magnetization = 2.59 Bohr mag/cell iteration #443 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.6 total cpu time spent up to now is 6165.7 secs total energy = -184.37113828 Ry Harris-Foulkes estimate = -184.37129716 Ry estimated scf accuracy < 0.00000257 Ry total magnetization = 2.62 Bohr mag/cell absolute magnetization = 2.62 Bohr mag/cell iteration #444 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 6179.1 secs total energy = -184.37124182 Ry Harris-Foulkes estimate = -184.37120076 Ry estimated scf accuracy < 0.00000524 Ry total magnetization = 2.67 Bohr mag/cell absolute magnetization = 2.68 Bohr mag/cell iteration #445 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 6192.5 secs total energy = -184.37099094 Ry Harris-Foulkes estimate = -184.37127982 Ry estimated scf accuracy < 0.00000295 Ry total magnetization = 2.63 Bohr mag/cell absolute magnetization = 2.64 Bohr mag/cell iteration #446 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6207.5 secs total energy = -184.37036108 Ry Harris-Foulkes estimate = -184.37144188 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 2.46 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration #447 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6223.3 secs total energy = -184.36968366 Ry Harris-Foulkes estimate = -184.37170384 Ry estimated scf accuracy < 0.00000356 Ry total magnetization = 2.14 Bohr mag/cell absolute magnetization = 2.15 Bohr mag/cell iteration #448 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 6239.3 secs total energy = -184.37141621 Ry Harris-Foulkes estimate = -184.37141908 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 2.49 Bohr mag/cell absolute magnetization = 2.50 Bohr mag/cell iteration #449 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 6252.6 secs total energy = -184.36777962 Ry Harris-Foulkes estimate = -184.37145545 Ry estimated scf accuracy < 0.00000099 Ry total magnetization = 2.44 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration #450 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.2 total cpu time spent up to now is 6269.4 secs total energy = -184.37168940 Ry Harris-Foulkes estimate = -184.37213679 Ry estimated scf accuracy < 0.00000969 Ry total magnetization = 1.85 Bohr mag/cell absolute magnetization = 1.86 Bohr mag/cell iteration #451 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 6282.9 secs total energy = -184.36944808 Ry Harris-Foulkes estimate = -184.37190862 Ry estimated scf accuracy < 0.00000632 Ry total magnetization = 1.99 Bohr mag/cell absolute magnetization = 1.99 Bohr mag/cell iteration #452 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 6299.0 secs total energy = -184.37150574 Ry Harris-Foulkes estimate = -184.37149696 Ry estimated scf accuracy < 0.00000114 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.39 Bohr mag/cell iteration #453 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.2 total cpu time spent up to now is 6311.2 secs total energy = -184.36753637 Ry Harris-Foulkes estimate = -184.37151626 Ry estimated scf accuracy < 0.00000128 Ry total magnetization = 2.35 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration #454 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.3 total cpu time spent up to now is 6328.2 secs total energy = -184.37060499 Ry Harris-Foulkes estimate = -184.37087466 Ry estimated scf accuracy < 0.00002466 Ry total magnetization = 2.77 Bohr mag/cell absolute magnetization = 2.78 Bohr mag/cell iteration #455 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 6344.1 secs total energy = -184.37068177 Ry Harris-Foulkes estimate = -184.37134769 Ry estimated scf accuracy < 0.00000169 Ry total magnetization = 2.57 Bohr mag/cell absolute magnetization = 2.58 Bohr mag/cell iteration #456 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6359.1 secs total energy = -184.36960996 Ry Harris-Foulkes estimate = -184.37108910 Ry estimated scf accuracy < 0.00001002 Ry total magnetization = 2.72 Bohr mag/cell absolute magnetization = 2.72 Bohr mag/cell iteration #457 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 6375.4 secs total energy = -184.37145041 Ry Harris-Foulkes estimate = -184.37150373 Ry estimated scf accuracy < 0.00000118 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration #458 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 6388.9 secs total energy = -184.37158515 Ry Harris-Foulkes estimate = -184.37157674 Ry estimated scf accuracy < 0.00000188 Ry total magnetization = 2.28 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration #459 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.9 total cpu time spent up to now is 6400.4 secs total energy = -184.37158833 Ry Harris-Foulkes estimate = -184.37158722 Ry estimated scf accuracy < 0.00000201 Ry total magnetization = 2.26 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration #460 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 6413.7 secs total energy = -184.37166926 Ry Harris-Foulkes estimate = -184.37165152 Ry estimated scf accuracy < 0.00000284 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.20 Bohr mag/cell iteration #461 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.1 total cpu time spent up to now is 6425.8 secs total energy = -184.36993753 Ry Harris-Foulkes estimate = -184.37167741 Ry estimated scf accuracy < 0.00000318 Ry total magnetization = 2.17 Bohr mag/cell absolute magnetization = 2.17 Bohr mag/cell iteration #462 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 6441.6 secs total energy = -184.37094481 Ry Harris-Foulkes estimate = -184.37142101 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 2.49 Bohr mag/cell absolute magnetization = 2.50 Bohr mag/cell iteration #463 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6456.5 secs total energy = -184.37158277 Ry Harris-Foulkes estimate = -184.37157449 Ry estimated scf accuracy < 0.00000188 Ry total magnetization = 2.28 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration #464 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 6469.8 secs total energy = -184.37045748 Ry Harris-Foulkes estimate = -184.37162301 Ry estimated scf accuracy < 0.00000247 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration #465 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6485.0 secs total energy = -184.37082973 Ry Harris-Foulkes estimate = -184.37142690 Ry estimated scf accuracy < 0.00000101 Ry total magnetization = 2.48 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration #466 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6499.8 secs total energy = -184.37065758 Ry Harris-Foulkes estimate = -184.37126267 Ry estimated scf accuracy < 0.00000338 Ry total magnetization = 2.64 Bohr mag/cell absolute magnetization = 2.65 Bohr mag/cell iteration #467 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6514.6 secs total energy = -184.36427075 Ry Harris-Foulkes estimate = -184.37095011 Ry estimated scf accuracy < 0.00001852 Ry total magnetization = 2.75 Bohr mag/cell absolute magnetization = 2.76 Bohr mag/cell iteration #468 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.8 total cpu time spent up to now is 6532.3 secs total energy = -184.37189784 Ry Harris-Foulkes estimate = -184.37186828 Ry estimated scf accuracy < 0.00000581 Ry total magnetization = 2.02 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration #469 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.2 total cpu time spent up to now is 6544.4 secs total energy = -184.37132004 Ry Harris-Foulkes estimate = -184.37190566 Ry estimated scf accuracy < 0.00000630 Ry total magnetization = 1.99 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration #470 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.6 total cpu time spent up to now is 6558.3 secs total energy = -184.37115082 Ry Harris-Foulkes estimate = -184.37168523 Ry estimated scf accuracy < 0.00000336 Ry total magnetization = 2.16 Bohr mag/cell absolute magnetization = 2.17 Bohr mag/cell iteration #471 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.7 total cpu time spent up to now is 6572.4 secs total energy = -184.37151773 Ry Harris-Foulkes estimate = -184.37153376 Ry estimated scf accuracy < 0.00000144 Ry total magnetization = 2.33 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration #472 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 6584.1 secs total energy = -184.37152956 Ry Harris-Foulkes estimate = -184.37152155 Ry estimated scf accuracy < 0.00000133 Ry total magnetization = 2.35 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration #473 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 6595.7 secs total energy = -184.37147991 Ry Harris-Foulkes estimate = -184.37153281 Ry estimated scf accuracy < 0.00000143 Ry total magnetization = 2.33 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration #474 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.7 total cpu time spent up to now is 6608.3 secs total energy = -184.37107382 Ry Harris-Foulkes estimate = -184.37150334 Ry estimated scf accuracy < 0.00000119 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration #475 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6622.4 secs total energy = -184.37017454 Ry Harris-Foulkes estimate = -184.37139923 Ry estimated scf accuracy < 0.00000114 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.53 Bohr mag/cell iteration #476 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 6638.2 secs total energy = -184.37100224 Ry Harris-Foulkes estimate = -184.37104995 Ry estimated scf accuracy < 0.00001198 Ry total magnetization = 2.73 Bohr mag/cell absolute magnetization = 2.74 Bohr mag/cell iteration #477 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6652.9 secs total energy = -184.37126808 Ry Harris-Foulkes estimate = -184.37131699 Ry estimated scf accuracy < 0.00000218 Ry total magnetization = 2.60 Bohr mag/cell absolute magnetization = 2.61 Bohr mag/cell iteration #478 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 6666.4 secs total energy = -184.37124291 Ry Harris-Foulkes estimate = -184.37140604 Ry estimated scf accuracy < 0.00000109 Ry total magnetization = 2.51 Bohr mag/cell absolute magnetization = 2.52 Bohr mag/cell iteration #479 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.6 total cpu time spent up to now is 6680.2 secs total energy = -184.37114231 Ry Harris-Foulkes estimate = -184.37149963 Ry estimated scf accuracy < 0.00000115 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration #480 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6694.8 secs total energy = -184.37080682 Ry Harris-Foulkes estimate = -184.37166653 Ry estimated scf accuracy < 0.00000308 Ry total magnetization = 2.18 Bohr mag/cell absolute magnetization = 2.18 Bohr mag/cell iteration #481 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6709.7 secs total energy = -184.37147343 Ry Harris-Foulkes estimate = -184.37148383 Ry estimated scf accuracy < 0.00000107 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.41 Bohr mag/cell iteration #482 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 6721.2 secs total energy = -184.37147668 Ry Harris-Foulkes estimate = -184.37147555 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 2.41 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration #483 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 6734.2 secs total energy = -184.37138532 Ry Harris-Foulkes estimate = -184.37150808 Ry estimated scf accuracy < 0.00000122 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.37 Bohr mag/cell iteration #484 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 6747.6 secs total energy = -184.37146699 Ry Harris-Foulkes estimate = -184.37145900 Ry estimated scf accuracy < 0.00000099 Ry total magnetization = 2.44 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration #485 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.2 total cpu time spent up to now is 6759.8 secs total energy = -184.36789734 Ry Harris-Foulkes estimate = -184.37147567 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 2.41 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration #486 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.2 total cpu time spent up to now is 6776.8 secs total energy = -184.37016404 Ry Harris-Foulkes estimate = -184.37077133 Ry estimated scf accuracy < 0.00003478 Ry total magnetization = 2.79 Bohr mag/cell absolute magnetization = 2.80 Bohr mag/cell iteration #487 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.2 total cpu time spent up to now is 6793.0 secs total energy = -184.37139315 Ry Harris-Foulkes estimate = -184.37138650 Ry estimated scf accuracy < 0.00000124 Ry total magnetization = 2.53 Bohr mag/cell absolute magnetization = 2.54 Bohr mag/cell iteration #488 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 6804.5 secs total energy = -184.37139928 Ry Harris-Foulkes estimate = -184.37139466 Ry estimated scf accuracy < 0.00000117 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.53 Bohr mag/cell iteration #489 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.4 total cpu time spent up to now is 6815.5 secs total energy = -184.37005593 Ry Harris-Foulkes estimate = -184.37139995 Ry estimated scf accuracy < 0.00000114 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.52 Bohr mag/cell iteration #490 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6831.4 secs total energy = -184.36960439 Ry Harris-Foulkes estimate = -184.37167291 Ry estimated scf accuracy < 0.00000320 Ry total magnetization = 2.17 Bohr mag/cell absolute magnetization = 2.18 Bohr mag/cell iteration #491 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 6847.4 secs total energy = -184.37138625 Ry Harris-Foulkes estimate = -184.37139532 Ry estimated scf accuracy < 0.00000116 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.53 Bohr mag/cell iteration #492 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 6860.8 secs total energy = -184.37085223 Ry Harris-Foulkes estimate = -184.37143989 Ry estimated scf accuracy < 0.00000098 Ry total magnetization = 2.46 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration #493 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.9 total cpu time spent up to now is 6875.9 secs total energy = -184.37163428 Ry Harris-Foulkes estimate = -184.37161890 Ry estimated scf accuracy < 0.00000247 Ry total magnetization = 2.23 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration #494 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 6889.1 secs total energy = -184.36887511 Ry Harris-Foulkes estimate = -184.37167228 Ry estimated scf accuracy < 0.00000319 Ry total magnetization = 2.17 Bohr mag/cell absolute magnetization = 2.18 Bohr mag/cell iteration #495 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 6905.4 secs total energy = -184.37135698 Ry Harris-Foulkes estimate = -184.37134400 Ry estimated scf accuracy < 0.00000173 Ry total magnetization = 2.58 Bohr mag/cell absolute magnetization = 2.59 Bohr mag/cell iteration #496 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 6918.4 secs total energy = -184.37136332 Ry Harris-Foulkes estimate = -184.37138069 Ry estimated scf accuracy < 0.00000129 Ry total magnetization = 2.54 Bohr mag/cell absolute magnetization = 2.55 Bohr mag/cell iteration #497 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 6930.1 secs total energy = -184.37137871 Ry Harris-Foulkes estimate = -184.37136701 Ry estimated scf accuracy < 0.00000143 Ry total magnetization = 2.56 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration #498 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.5 total cpu time spent up to now is 6942.5 secs total energy = -184.37138904 Ry Harris-Foulkes estimate = -184.37139491 Ry estimated scf accuracy < 0.00000116 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.53 Bohr mag/cell iteration #499 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.4 total cpu time spent up to now is 6953.5 secs total energy = -184.37101789 Ry Harris-Foulkes estimate = -184.37138967 Ry estimated scf accuracy < 0.00000121 Ry total magnetization = 2.53 Bohr mag/cell absolute magnetization = 2.54 Bohr mag/cell iteration #500 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.7 total cpu time spent up to now is 6967.3 secs total energy = -184.37089397 Ry Harris-Foulkes estimate = -184.37125450 Ry estimated scf accuracy < 0.00000359 Ry total magnetization = 2.64 Bohr mag/cell absolute magnetization = 2.65 Bohr mag/cell End of self-consistent calculation convergence NOT achieved after 500 iterations: stopping Writing output data file sb.save init_run : 18.49s CPU 18.57s WALL ( 1 calls) electrons : 6903.17s CPU 6948.63s WALL ( 1 calls) Called by init_run: wfcinit : 2.57s CPU 2.58s WALL ( 1 calls) potinit : 4.96s CPU 5.00s WALL ( 1 calls) Called by electrons: c_bands : 4213.75s CPU 4230.40s WALL ( 500 calls) sum_band : 1384.16s CPU 1394.90s WALL ( 500 calls) v_of_rho : 755.58s CPU 763.09s WALL ( 501 calls) newd : 446.34s CPU 452.40s WALL ( 501 calls) mix_rho : 55.04s CPU 55.15s WALL ( 500 calls) Called by c_bands: init_us_2 : 59.75s CPU 65.84s WALL ( 56056 calls) cegterg : 4123.34s CPU 4132.85s WALL ( 28000 calls) Called by *egterg: h_psi : 3510.80s CPU 3518.90s WALL ( 117342 calls) s_psi : 84.49s CPU 84.76s WALL ( 117342 calls) g_psi : 13.07s CPU 13.05s WALL ( 89286 calls) cdiaghg : 28.74s CPU 28.75s WALL ( 117286 calls) Called by h_psi: add_vuspsi : 84.66s CPU 84.82s WALL ( 117342 calls) General routines calbec : 120.67s CPU 120.94s WALL ( 145342 calls) fft : 334.56s CPU 335.13s WALL ( 15525 calls) ffts : 3.42s CPU 3.43s WALL ( 2002 calls) fftw : 2986.86s CPU 2993.65s WALL ( 2396076 calls) interpolate : 51.72s CPU 51.81s WALL ( 2002 calls) davcio : 8.66s CPU 9.88s WALL ( 84112 calls) PWSCF : 1h55m CPU 1h56m WALL This run was terminated on: 15:53:46 14Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=