Program PWSCF v.5.0.2 (svn rev. 9392) starts on 17Apr2014 at 13:56:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 12 processors R & G space division: proc/nbgrp/npool/nimage = 12 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 Reading input from pd_333_co.in file Pd.pbe-n-rrkjus_psl.0.2.2.UPF: wavefunction(s) 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 2735 822 205 551311 90574 11326 Max 2736 823 207 551317 90615 11329 Sum 32821 9867 2469 6615763 1087103 135923 bravais-lattice index = 14 lattice parameter (alat) = 22.0570 a.u. unit-cell volume = 26656.5755 (a.u.)^3 number of atoms/cell = 92 number of atomic types = 3 number of electrons = 910.00 number of Kohn-Sham states= 1300 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 nstep = 200 celldm(1)= 22.056960 celldm(2)= 1.414210 celldm(3)= 1.756522 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.414210 0.000000 ) a(3) = ( 0.000000 0.000000 1.756522 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.707109 0.000000 ) b(3) = ( 0.000000 0.000000 0.569307 ) PseudoPot. # 1 for Pd read from file: ../pp/Pd.pbe-n-rrkjus_psl.0.2.2.UPF MD5 check sum: 06ffd6fd66288e68bac2d894dbf44277 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1235 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: ../pp/C.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: ab446d787031eba755f1d5ee46644bb0 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: ../pp/O.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: e057bbcf3229fb5d8c36c0c92f9568b4 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pd 10.00 106.42000 Pd( 1.00) C 4.00 12.01070 C( 1.00) O 6.00 15.99940 O( 1.00) Starting magnetic structure atomic species magnetization Pd 0.600 C 0.600 O 0.600 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Pd tau( 1) = ( -0.0000100 0.0000000 0.4694480 ) 2 Pd tau( 2) = ( 0.0000000 0.7071049 0.0000000 ) 3 Pd tau( 3) = ( 0.0000000 0.9428113 0.0000000 ) 4 Pd tau( 4) = ( 0.1666700 0.8249510 0.1178450 ) 5 Pd tau( 5) = ( 0.1666700 1.0606574 0.1178450 ) 6 Pd tau( 6) = ( 0.0000000 0.9428113 0.2357077 ) 7 Pd tau( 7) = ( 0.0000000 1.1785035 0.2357077 ) 8 Pd tau( 8) = ( 0.1666700 1.0606432 0.3597532 ) 9 Pd tau( 9) = ( 0.1666700 1.2963637 0.3597532 ) 10 Pd tau( 10) = ( 0.0000000 1.1785176 0.4694304 ) 11 Pd tau( 11) = ( 0.0000000 0.4713986 0.0000000 ) 12 Pd tau( 12) = ( 0.1666700 0.3535525 0.1178450 ) 13 Pd tau( 13) = ( 0.1666700 0.5892588 0.1178450 ) 14 Pd tau( 14) = ( 0.0000000 0.4713986 0.2357077 ) 15 Pd tau( 15) = ( 0.0000000 0.7071049 0.2357077 ) 16 Pd tau( 16) = ( 0.1666700 0.5892588 0.3597708 ) 17 Pd tau( 17) = ( 0.1666700 0.8249510 0.3597708 ) 18 Pd tau( 18) = ( -0.0000100 0.7071049 0.4694656 ) 19 Pd tau( 19) = ( 0.0000000 0.9428113 0.4694480 ) 20 Pd tau( 20) = ( 0.0000000 0.2357064 0.0000000 ) 21 Pd tau( 21) = ( 0.0000000 0.2357064 0.2357077 ) 22 Pd tau( 22) = ( 0.1666700 0.1178602 0.3597708 ) 23 Pd tau( 23) = ( 0.1666600 0.3535525 0.3597884 ) 24 Pd tau( 24) = ( -0.0000100 0.2356922 0.4694656 ) 25 Pd tau( 25) = ( -0.0000100 0.4713986 0.4694831 ) 26 Pd tau( 26) = ( 0.0000000 1.1785035 0.0000000 ) 27 Pd tau( 27) = ( 0.0000000 0.0000000 0.0000000 ) 28 Pd tau( 28) = ( 0.1666700 1.2963637 0.1178450 ) 29 Pd tau( 29) = ( 0.1666700 0.1178461 0.1178450 ) 30 Pd tau( 30) = ( 0.0000000 0.0000000 0.2357077 ) 31 Pd tau( 31) = ( 0.3333400 0.0000000 0.4694480 ) 32 Pd tau( 32) = ( 0.3333300 0.7071049 0.0000000 ) 33 Pd tau( 33) = ( 0.3333300 0.9428113 0.0000000 ) 34 Pd tau( 34) = ( 0.5000000 0.8249510 0.1178450 ) 35 Pd tau( 35) = ( 0.5000000 1.0606574 0.1178450 ) 36 Pd tau( 36) = ( 0.3333300 0.9428113 0.2357077 ) 37 Pd tau( 37) = ( 0.3333300 1.1785035 0.2357077 ) 38 Pd tau( 38) = ( 0.4999900 1.0606574 0.3597708 ) 39 Pd tau( 39) = ( 0.5000000 1.2963637 0.3597532 ) 40 Pd tau( 40) = ( 0.3333300 1.1785035 0.4694480 ) 41 Pd tau( 41) = ( 0.3333300 0.4713986 0.0000000 ) 42 Pd tau( 42) = ( 0.5000000 0.3535525 0.1178450 ) 43 Pd tau( 43) = ( 0.5000000 0.5892588 0.1178450 ) 44 Pd tau( 44) = ( 0.3333300 0.4713986 0.2357077 ) 45 Pd tau( 45) = ( 0.3333300 0.7071049 0.2357077 ) 46 Pd tau( 46) = ( 0.5000000 0.5892588 0.3597708 ) 47 Pd tau( 47) = ( 0.4999900 0.8249510 0.3597708 ) 48 Pd tau( 48) = ( 0.3333300 0.7071191 0.4694831 ) 49 Pd tau( 49) = ( 0.3333300 0.9428113 0.4694656 ) 50 Pd tau( 50) = ( 0.3333300 0.2357064 0.0000000 ) 51 Pd tau( 51) = ( 0.3333300 0.2357064 0.2357077 ) 52 Pd tau( 52) = ( 0.5000100 0.1178602 0.3597532 ) 53 Pd tau( 53) = ( 0.5000100 0.3535525 0.3597708 ) 54 Pd tau( 54) = ( 0.3333300 0.2357064 0.4694831 ) 55 Pd tau( 55) = ( 0.3333400 0.4714127 0.4695007 ) 56 Pd tau( 56) = ( 0.3333300 1.1785035 0.0000000 ) 57 Pd tau( 57) = ( 0.3333300 0.0000000 0.0000000 ) 58 Pd tau( 58) = ( 0.5000000 1.2963637 0.1178450 ) 59 Pd tau( 59) = ( 0.5000000 0.1178461 0.1178450 ) 60 Pd tau( 60) = ( 0.3333300 0.0000000 0.2357077 ) 61 Pd tau( 61) = ( 0.6666700 0.0000000 0.4694480 ) 62 Pd tau( 62) = ( 0.6666700 0.7071049 0.0000000 ) 63 Pd tau( 63) = ( 0.6666700 0.9428113 0.0000000 ) 64 Pd tau( 64) = ( 0.8333300 0.8249510 0.1178450 ) 65 Pd tau( 65) = ( 0.8333300 1.0606574 0.1178450 ) 66 Pd tau( 66) = ( 0.6666700 0.9428113 0.2357077 ) 67 Pd tau( 67) = ( 0.6666700 1.1785035 0.2357077 ) 68 Pd tau( 68) = ( 0.8333300 1.0606432 0.3597708 ) 69 Pd tau( 69) = ( 0.8333300 1.2963637 0.3597532 ) 70 Pd tau( 70) = ( 0.6666700 1.1785035 0.4694129 ) 71 Pd tau( 71) = ( 0.6666700 0.4713986 0.0000000 ) 72 Pd tau( 72) = ( 0.8333300 0.3535525 0.1178450 ) 73 Pd tau( 73) = ( 0.8333300 0.5892588 0.1178450 ) 74 Pd tau( 74) = ( 0.6666700 0.4713986 0.2357077 ) 75 Pd tau( 75) = ( 0.6666700 0.7071049 0.2357077 ) 76 Pd tau( 76) = ( 0.8333400 0.5892447 0.3597708 ) 77 Pd tau( 77) = ( 0.8333300 0.8249510 0.3597708 ) 78 Pd tau( 78) = ( 0.6666600 0.7071191 0.4694656 ) 79 Pd tau( 79) = ( 0.6666700 0.9427971 0.4694480 ) 80 Pd tau( 80) = ( 0.6666700 0.2357064 0.0000000 ) 81 Pd tau( 81) = ( 0.6666700 0.2357064 0.2357077 ) 82 Pd tau( 82) = ( 0.8333300 0.1178602 0.3597708 ) 83 Pd tau( 83) = ( 0.8333300 0.3535525 0.3597884 ) 84 Pd tau( 84) = ( 0.6666700 0.2357064 0.4694831 ) 85 Pd tau( 85) = ( 0.6666700 0.4713986 0.4695007 ) 86 Pd tau( 86) = ( 0.6666700 1.1785035 0.0000000 ) 87 Pd tau( 87) = ( 0.6666700 0.0000000 0.0000000 ) 88 Pd tau( 88) = ( 0.8333300 1.2963637 0.1178450 ) 89 Pd tau( 89) = ( 0.8333300 0.1178461 0.1178450 ) 90 Pd tau( 90) = ( 0.6666700 0.0000000 0.2357077 ) 91 C tau( 91) = ( 0.3270900 0.5003757 0.7028195 ) 92 O tau( 92) = ( 0.3317900 0.4865448 0.6050164 ) number of k points= 2 gaussian smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 6615763 G-vectors FFT dimensions: ( 180, 243, 320) Smooth grid: 1087103 G-vectors FFT dimensions: ( 96, 135, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 224.69 Mb ( 11327, 1300) NL pseudopotentials 282.76 Mb ( 11327, 1636) Each V/rho on FFT grid 36.04 Mb (1180980, 2) Each G-vector array 4.21 Mb ( 551313) G-vector shells 1.94 Mb ( 253882) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 898.75 Mb ( 11327, 5200) Each subspace H/S matrix 412.60 Mb (5200,5200) Each matrix 32.45 Mb ( 1636, 1300) Arrays for rho mixing 144.16 Mb (1180980, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000103 starting charge 909.95293, renormalised to 910.00000 negative rho (up, down): 0.103E-03 0.257E-04 Starting wfc are 818 randomized atomic wfcs total cpu time spent up to now is 570.8 secs per-process dynamical memory: 1067.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 negative rho (up, down): 0.278E-04 0.489E-05 total cpu time spent up to now is 4098.9 secs total energy = -7111.80356783 Ry Harris-Foulkes estimate = -7108.85160970 Ry estimated scf accuracy < 39.95257326 Ry total magnetization = 120.00 Bohr mag/cell absolute magnetization = 120.07 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 3.0 negative rho (up, down): 0.130E-03 0.642E-04 total cpu time spent up to now is 5607.8 secs total energy = -7110.79138394 Ry Harris-Foulkes estimate = -7118.80995037 Ry estimated scf accuracy < 66.50726219 Ry total magnetization = 80.97 Bohr mag/cell absolute magnetization = 81.14 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 3.0 negative rho (up, down): 0.250E-03 0.540E-04 total cpu time spent up to now is 7131.3 secs total energy = -7109.45889616 Ry Harris-Foulkes estimate = -7129.90997055 Ry estimated scf accuracy < 399.76182477 Ry total magnetization = 96.81 Bohr mag/cell absolute magnetization = 96.93 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 2.0 negative rho (up, down): 0.310E-03 0.104E-03 total cpu time spent up to now is 8579.0 secs total energy = -7117.98288398 Ry Harris-Foulkes estimate = -7127.63185270 Ry estimated scf accuracy < 193.63982549 Ry total magnetization = 78.77 Bohr mag/cell absolute magnetization = 79.56 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 1.0 negative rho (up, down): 0.348E-03 0.150E-03 total cpu time spent up to now is 9996.3 secs total energy = -7123.05667416 Ry Harris-Foulkes estimate = -7126.80867213 Ry estimated scf accuracy < 55.91822432 Ry total magnetization = 70.00 Bohr mag/cell absolute magnetization = 71.72 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 1.0 negative rho (up, down): 0.256E-03 0.164E-03 total cpu time spent up to now is 11340.5 secs total energy = -7125.28509926 Ry Harris-Foulkes estimate = -7127.32656958 Ry estimated scf accuracy < 42.13582100 Ry total magnetization = 64.00 Bohr mag/cell absolute magnetization = 66.23 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 1.0 negative rho (up, down): 0.218E-03 0.146E-03 total cpu time spent up to now is 12682.0 secs total energy = -7126.33924699 Ry Harris-Foulkes estimate = -7129.03064094 Ry estimated scf accuracy < 59.96699611 Ry total magnetization = 64.00 Bohr mag/cell absolute magnetization = 65.88 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 1.0 negative rho (up, down): 0.158E-03 0.990E-04 total cpu time spent up to now is 14031.8 secs total energy = -7127.49338440 Ry Harris-Foulkes estimate = -7131.38755138 Ry estimated scf accuracy < 99.73785885 Ry total magnetization = 62.06 Bohr mag/cell absolute magnetization = 63.58 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 1.0 negative rho (up, down): 0.154E-03 0.861E-04 total cpu time spent up to now is 15447.7 secs total energy = -7128.66365817 Ry Harris-Foulkes estimate = -7131.76509824 Ry estimated scf accuracy < 63.63699021 Ry total magnetization = 52.00 Bohr mag/cell absolute magnetization = 54.94 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 1.0 negative rho (up, down): 0.142E-03 0.762E-04 total cpu time spent up to now is 16843.2 secs total energy = -7129.35465276 Ry Harris-Foulkes estimate = -7132.05136825 Ry estimated scf accuracy < 56.57097985 Ry total magnetization = 52.49 Bohr mag/cell absolute magnetization = 55.19 Bohr mag/cell iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 1.0 negative rho (up, down): 0.191E-03 0.117E-03 total cpu time spent up to now is 18157.1 secs total energy = -7129.67263674 Ry Harris-Foulkes estimate = -7131.59908261 Ry estimated scf accuracy < 18.59974773 Ry total magnetization = 52.01 Bohr mag/cell absolute magnetization = 54.61 Bohr mag/cell iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 1.0 negative rho (up, down): 0.847E-04 0.544E-04 total cpu time spent up to now is 19487.4 secs total energy = -7130.56530660 Ry Harris-Foulkes estimate = -7131.31032774 Ry estimated scf accuracy < 14.13631982 Ry total magnetization = 54.00 Bohr mag/cell absolute magnetization = 56.33 Bohr mag/cell iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 1.0 negative rho (up, down): 0.133E-03 0.666E-04 total cpu time spent up to now is 20847.9 secs total energy = -7130.68705814 Ry Harris-Foulkes estimate = -7131.66026315 Ry estimated scf accuracy < 9.98319611 Ry total magnetization = 44.40 Bohr mag/cell absolute magnetization = 47.11 Bohr mag/cell iteration # 14 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 1.0 negative rho (up, down): 0.138E-03 0.626E-04 total cpu time spent up to now is 22215.0 secs total energy = -7130.45042572 Ry Harris-Foulkes estimate = -7132.02317064 Ry estimated scf accuracy < 50.45651326 Ry total magnetization = 43.95 Bohr mag/cell absolute magnetization = 46.67 Bohr mag/cell iteration # 15 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 1.0 negative rho (up, down): 0.169E-03 0.745E-04 total cpu time spent up to now is 23622.5 secs total energy = -7130.83015940 Ry Harris-Foulkes estimate = -7131.48195111 Ry estimated scf accuracy < 9.30336567 Ry total magnetization = 44.06 Bohr mag/cell absolute magnetization = 46.87 Bohr mag/cell iteration # 16 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.0 negative rho (up, down): 0.169E-03 0.751E-04 total cpu time spent up to now is 24968.1 secs total energy = -7130.96949888 Ry Harris-Foulkes estimate = -7131.34460446 Ry estimated scf accuracy < 6.90948756 Ry total magnetization = 48.45 Bohr mag/cell absolute magnetization = 50.62 Bohr mag/cell iteration # 17 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.59E-04, avg # of iterations = 1.0 negative rho (up, down): 0.143E-03 0.676E-04 total cpu time spent up to now is 26391.7 secs total energy = -7131.12821935 Ry Harris-Foulkes estimate = -7131.32593038 Ry estimated scf accuracy < 6.98676556 Ry total magnetization = 45.77 Bohr mag/cell absolute magnetization = 48.51 Bohr mag/cell iteration # 18 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.59E-04, avg # of iterations = 1.0 negative rho (up, down): 0.115E-03 0.607E-04 total cpu time spent up to now is 27736.7 secs total energy = -7131.25735797 Ry Harris-Foulkes estimate = -7131.33135862 Ry estimated scf accuracy < 3.22508317 Ry total magnetization = 44.00 Bohr mag/cell absolute magnetization = 46.74 Bohr mag/cell iteration # 19 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 1.0 negative rho (up, down): 0.104E-03 0.587E-04 total cpu time spent up to now is 29073.6 secs total energy = -7131.31340335 Ry Harris-Foulkes estimate = -7131.36188827 Ry estimated scf accuracy < 1.07898788 Ry total magnetization = 44.00 Bohr mag/cell absolute magnetization = 46.42 Bohr mag/cell iteration # 20 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 3.0 negative rho (up, down): 0.100E-03 0.584E-04 total cpu time spent up to now is 30552.3 secs total energy = -7131.31904183 Ry Harris-Foulkes estimate = -7131.38220552 Ry estimated scf accuracy < 1.32325457 Ry total magnetization = 44.00 Bohr mag/cell absolute magnetization = 46.33 Bohr mag/cell iteration # 21 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 negative rho (up, down): 0.854E-04 0.544E-04 total cpu time spent up to now is 31889.4 secs total energy = -7131.31998336 Ry Harris-Foulkes estimate = -7131.41354017 Ry estimated scf accuracy < 2.91706541 Ry total magnetization = 43.93 Bohr mag/cell absolute magnetization = 46.25 Bohr mag/cell iteration # 22 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 negative rho (up, down): 0.611E-04 0.480E-04 total cpu time spent up to now is 33211.3 secs total energy = -7131.36472708 Ry Harris-Foulkes estimate = -7131.44119381 Ry estimated scf accuracy < 1.77408697 Ry total magnetization = 42.82 Bohr mag/cell absolute magnetization = 45.01 Bohr mag/cell iteration # 23 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 negative rho (up, down): 0.629E-04 0.489E-04 total cpu time spent up to now is 34490.3 secs total energy = -7131.37795427 Ry Harris-Foulkes estimate = -7131.45603793 Ry estimated scf accuracy < 1.13414777 Ry total magnetization = 40.06 Bohr mag/cell absolute magnetization = 42.09 Bohr mag/cell iteration # 24 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 negative rho (up, down): 0.620E-04 0.491E-04 total cpu time spent up to now is 35814.7 secs total energy = -7131.33164901 Ry Harris-Foulkes estimate = -7131.52615035 Ry estimated scf accuracy < 7.92650175 Ry total magnetization = 37.02 Bohr mag/cell absolute magnetization = 39.26 Bohr mag/cell iteration # 25 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 negative rho (up, down): 0.657E-04 0.506E-04 total cpu time spent up to now is 37166.9 secs total energy = -7131.39584215 Ry Harris-Foulkes estimate = -7131.43917946 Ry estimated scf accuracy < 0.52612438 Ry total magnetization = 40.32 Bohr mag/cell absolute magnetization = 42.28 Bohr mag/cell iteration # 26 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-05, avg # of iterations = 1.0 negative rho (up, down): 0.619E-04 0.496E-04 total cpu time spent up to now is 38523.7 secs total energy = -7131.35974476 Ry Harris-Foulkes estimate = -7131.47351440 Ry estimated scf accuracy < 2.15349161 Ry total magnetization = 41.34 Bohr mag/cell absolute magnetization = 43.26 Bohr mag/cell iteration # 27 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-05, avg # of iterations = 1.0 negative rho (up, down): 0.609E-04 0.495E-04 total cpu time spent up to now is 39849.7 secs total energy = -7131.34766717 Ry Harris-Foulkes estimate = -7131.49924834 Ry estimated scf accuracy < 5.01180181 Ry total magnetization = 36.66 Bohr mag/cell absolute magnetization = 38.84 Bohr mag/cell iteration # 28 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-05, avg # of iterations = 1.0 negative rho (up, down): 0.539E-04 0.477E-04 total cpu time spent up to now is 41247.3 secs total energy = -7131.41763613 Ry Harris-Foulkes estimate = -7131.44834064 Ry estimated scf accuracy < 1.48659599 Ry total magnetization = 39.45 Bohr mag/cell absolute magnetization = 41.37 Bohr mag/cell iteration # 29 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-05, avg # of iterations = 1.0 negative rho (up, down): 0.534E-04 0.479E-04 total cpu time spent up to now is 42615.5 secs total energy = -7131.43537076 Ry Harris-Foulkes estimate = -7131.44753863 Ry estimated scf accuracy < 0.28782940 Ry total magnetization = 37.16 Bohr mag/cell absolute magnetization = 39.04 Bohr mag/cell iteration # 30 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 1.0 negative rho (up, down): 0.528E-04 0.479E-04 total cpu time spent up to now is 43935.6 secs total energy = -7131.44216836 Ry Harris-Foulkes estimate = -7131.44524728 Ry estimated scf accuracy < 0.14109875 Ry total magnetization = 36.89 Bohr mag/cell absolute magnetization = 38.74 Bohr mag/cell iteration # 31 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 1.0 negative rho (up, down): 0.513E-04 0.476E-04 total cpu time spent up to now is 45259.2 secs total energy = -7131.44727842 Ry Harris-Foulkes estimate = -7131.44622473 Ry estimated scf accuracy < 0.08915088 Ry total magnetization = 36.79 Bohr mag/cell absolute magnetization = 38.59 Bohr mag/cell iteration # 32 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.80E-06, avg # of iterations = 4.5 negative rho (up, down): 0.489E-04 0.471E-04 total cpu time spent up to now is 46792.9 secs total energy = -7131.45319483 Ry Harris-Foulkes estimate = -7131.45189571 Ry estimated scf accuracy < 0.18051127 Ry total magnetization = 36.07 Bohr mag/cell absolute magnetization = 37.82 Bohr mag/cell iteration # 33 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.80E-06, avg # of iterations = 1.0 negative rho (up, down): 0.491E-04 0.473E-04 total cpu time spent up to now is 48123.5 secs total energy = -7131.45083448 Ry Harris-Foulkes estimate = -7131.45844841 Ry estimated scf accuracy < 0.08907607 Ry total magnetization = 35.62 Bohr mag/cell absolute magnetization = 37.27 Bohr mag/cell iteration # 34 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.478E-04 0.471E-04 total cpu time spent up to now is 49481.1 secs total energy = -7131.44286263 Ry Harris-Foulkes estimate = -7131.47274233 Ry estimated scf accuracy < 1.50027716 Ry total magnetization = 35.84 Bohr mag/cell absolute magnetization = 37.47 Bohr mag/cell iteration # 35 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.469E-04 0.471E-04 total cpu time spent up to now is 50882.6 secs total energy = -7131.45815367 Ry Harris-Foulkes estimate = -7131.46676584 Ry estimated scf accuracy < 0.28865280 Ry total magnetization = 33.88 Bohr mag/cell absolute magnetization = 35.53 Bohr mag/cell iteration # 36 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.470E-04 0.472E-04 total cpu time spent up to now is 52215.9 secs total energy = -7131.45823731 Ry Harris-Foulkes estimate = -7131.46830517 Ry estimated scf accuracy < 0.25286202 Ry total magnetization = 33.04 Bohr mag/cell absolute magnetization = 34.67 Bohr mag/cell iteration # 37 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.466E-04 0.474E-04 total cpu time spent up to now is 53534.0 secs total energy = -7131.44925678 Ry Harris-Foulkes estimate = -7131.47897700 Ry estimated scf accuracy < 1.04112468 Ry total magnetization = 34.73 Bohr mag/cell absolute magnetization = 36.25 Bohr mag/cell iteration # 38 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.464E-04 0.474E-04 total cpu time spent up to now is 54916.3 secs total energy = -7131.45856596 Ry Harris-Foulkes estimate = -7131.47562302 Ry estimated scf accuracy < 0.69357228 Ry total magnetization = 33.28 Bohr mag/cell absolute magnetization = 34.78 Bohr mag/cell iteration # 39 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.466E-04 0.476E-04 total cpu time spent up to now is 56254.6 secs total energy = -7131.45856997 Ry Harris-Foulkes estimate = -7131.47635396 Ry estimated scf accuracy < 0.37577731 Ry total magnetization = 32.41 Bohr mag/cell absolute magnetization = 33.94 Bohr mag/cell iteration # 40 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.464E-04 0.474E-04 total cpu time spent up to now is 57595.1 secs total energy = -7131.46290238 Ry Harris-Foulkes estimate = -7131.47140021 Ry estimated scf accuracy < 0.24174664 Ry total magnetization = 33.70 Bohr mag/cell absolute magnetization = 35.24 Bohr mag/cell iteration # 41 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.464E-04 0.474E-04 total cpu time spent up to now is 58962.4 secs total energy = -7131.46808951 Ry Harris-Foulkes estimate = -7131.47062183 Ry estimated scf accuracy < 0.12151516 Ry total magnetization = 32.41 Bohr mag/cell absolute magnetization = 33.95 Bohr mag/cell iteration # 42 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.464E-04 0.474E-04 total cpu time spent up to now is 60323.2 secs total energy = -7131.47240216 Ry Harris-Foulkes estimate = -7131.47098019 Ry estimated scf accuracy < 0.06354193 Ry total magnetization = 32.53 Bohr mag/cell absolute magnetization = 34.02 Bohr mag/cell iteration # 43 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.98E-06, avg # of iterations = 1.0 negative rho (up, down): 0.464E-04 0.474E-04 total cpu time spent up to now is 61693.9 secs total energy = -7131.47324811 Ry Harris-Foulkes estimate = -7131.47587058 Ry estimated scf accuracy < 0.06575310 Ry total magnetization = 31.45 Bohr mag/cell absolute magnetization = 32.85 Bohr mag/cell iteration # 44 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.98E-06, avg # of iterations = 1.0 negative rho (up, down): 0.464E-04 0.474E-04 total cpu time spent up to now is 62988.4 secs total energy = -7131.47289859 Ry Harris-Foulkes estimate = -7131.47579233 Ry estimated scf accuracy < 0.06182859 Ry total magnetization = 31.54 Bohr mag/cell absolute magnetization = 32.93 Bohr mag/cell iteration # 45 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.464E-04 0.475E-04 total cpu time spent up to now is 64410.7 secs total energy = -7131.47008317 Ry Harris-Foulkes estimate = -7131.47943546 Ry estimated scf accuracy < 0.24199291 Ry total magnetization = 32.02 Bohr mag/cell absolute magnetization = 33.37 Bohr mag/cell iteration # 46 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.466E-04 0.476E-04 total cpu time spent up to now is 65752.0 secs total energy = -7131.47516803 Ry Harris-Foulkes estimate = -7131.47917893 Ry estimated scf accuracy < 0.31796337 Ry total magnetization = 31.58 Bohr mag/cell absolute magnetization = 32.92 Bohr mag/cell iteration # 47 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.467E-04 0.477E-04 total cpu time spent up to now is 67094.5 secs total energy = -7131.47702005 Ry Harris-Foulkes estimate = -7131.48293155 Ry estimated scf accuracy < 0.14301181 Ry total magnetization = 29.23 Bohr mag/cell absolute magnetization = 30.53 Bohr mag/cell iteration # 48 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.467E-04 0.477E-04 total cpu time spent up to now is 68472.9 secs total energy = -7131.46882623 Ry Harris-Foulkes estimate = -7131.49145896 Ry estimated scf accuracy < 0.98377523 Ry total magnetization = 29.47 Bohr mag/cell absolute magnetization = 30.72 Bohr mag/cell iteration # 49 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.469E-04 0.477E-04 total cpu time spent up to now is 69853.8 secs total energy = -7131.48008145 Ry Harris-Foulkes estimate = -7131.48315478 Ry estimated scf accuracy < 0.16696187 Ry total magnetization = 28.33 Bohr mag/cell absolute magnetization = 29.67 Bohr mag/cell iteration # 50 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.468E-04 0.477E-04 total cpu time spent up to now is 71186.7 secs total energy = -7131.47570731 Ry Harris-Foulkes estimate = -7131.48300306 Ry estimated scf accuracy < 0.08835167 Ry total magnetization = 28.26 Bohr mag/cell absolute magnetization = 29.56 Bohr mag/cell iteration # 51 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.467E-04 0.477E-04 total cpu time spent up to now is 72539.6 secs total energy = -7131.47716634 Ry Harris-Foulkes estimate = -7131.47965433 Ry estimated scf accuracy < 0.10908467 Ry total magnetization = 30.80 Bohr mag/cell absolute magnetization = 32.08 Bohr mag/cell iteration # 52 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.467E-04 0.477E-04 total cpu time spent up to now is 73891.2 secs total energy = -7131.47982487 Ry Harris-Foulkes estimate = -7131.47976927 Ry estimated scf accuracy < 0.02831261 Ry total magnetization = 29.83 Bohr mag/cell absolute magnetization = 31.12 Bohr mag/cell iteration # 53 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.0 negative rho (up, down): 0.469E-04 0.477E-04 total cpu time spent up to now is 75211.0 secs total energy = -7131.48138015 Ry Harris-Foulkes estimate = -7131.48071746 Ry estimated scf accuracy < 0.04038831 Ry total magnetization = 29.12 Bohr mag/cell absolute magnetization = 30.43 Bohr mag/cell iteration # 54 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.0 negative rho (up, down): 0.471E-04 0.477E-04 total cpu time spent up to now is 76622.7 secs total energy = -7131.47806264 Ry Harris-Foulkes estimate = -7131.48540565 Ry estimated scf accuracy < 0.17913798 Ry total magnetization = 28.96 Bohr mag/cell absolute magnetization = 30.17 Bohr mag/cell iteration # 55 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 6.0 negative rho (up, down): 0.470E-04 0.477E-04 total cpu time spent up to now is 78302.0 secs total energy = -7131.47701049 Ry Harris-Foulkes estimate = -7131.48812920 Ry estimated scf accuracy < 0.35215892 Ry total magnetization = 28.84 Bohr mag/cell absolute magnetization = 30.03 Bohr mag/cell iteration # 56 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.0 negative rho (up, down): 0.470E-04 0.478E-04 total cpu time spent up to now is 79639.3 secs total energy = -7131.48244546 Ry Harris-Foulkes estimate = -7131.48455336 Ry estimated scf accuracy < 0.12829850 Ry total magnetization = 27.70 Bohr mag/cell absolute magnetization = 28.95 Bohr mag/cell iteration # 57 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.0 negative rho (up, down): 0.471E-04 0.478E-04 total cpu time spent up to now is 80978.4 secs total energy = -7131.48330169 Ry Harris-Foulkes estimate = -7131.48383035 Ry estimated scf accuracy < 0.04289078 Ry total magnetization = 27.46 Bohr mag/cell absolute magnetization = 28.72 Bohr mag/cell iteration # 58 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 6.0 negative rho (up, down): 0.471E-04 0.478E-04 total cpu time spent up to now is 82623.1 secs total energy = -7131.47580936 Ry Harris-Foulkes estimate = -7131.49200717 Ry estimated scf accuracy < 0.73410831 Ry total magnetization = 27.13 Bohr mag/cell absolute magnetization = 28.35 Bohr mag/cell iteration # 59 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.0 negative rho (up, down): 0.471E-04 0.478E-04 total cpu time spent up to now is 83976.1 secs total energy = -7131.48119376 Ry Harris-Foulkes estimate = -7131.48620673 Ry estimated scf accuracy < 0.18094808 Ry total magnetization = 28.14 Bohr mag/cell absolute magnetization = 29.31 Bohr mag/cell iteration # 60 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.0 negative rho (up, down): 0.471E-04 0.478E-04 total cpu time spent up to now is 85334.1 secs total energy = -7131.48324722 Ry Harris-Foulkes estimate = -7131.48448901 Ry estimated scf accuracy < 0.04787756 Ry total magnetization = 26.99 Bohr mag/cell absolute magnetization = 28.24 Bohr mag/cell iteration # 61 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 2.0 negative rho (up, down): 0.472E-04 0.479E-04 total cpu time spent up to now is 86779.8 secs total energy = -7131.47488875 Ry Harris-Foulkes estimate = -7131.49532291 Ry estimated scf accuracy < 0.79445522 Ry total magnetization = 27.26 Bohr mag/cell absolute magnetization = 28.45 Bohr mag/cell iteration # 62 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.0 negative rho (up, down): 0.472E-04 0.479E-04 total cpu time spent up to now is 88121.0 secs total energy = -7131.48287439 Ry Harris-Foulkes estimate = -7131.49078761 Ry estimated scf accuracy < 0.24834511 Ry total magnetization = 25.64 Bohr mag/cell absolute magnetization = 26.81 Bohr mag/cell iteration # 63 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.0 negative rho (up, down): 0.473E-04 0.479E-04 total cpu time spent up to now is 89447.4 secs total energy = -7131.48573188 Ry Harris-Foulkes estimate = -7131.48783230 Ry estimated scf accuracy < 0.05029864 Ry total magnetization = 25.60 Bohr mag/cell absolute magnetization = 26.79 Bohr mag/cell iteration # 64 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.0 negative rho (up, down): 0.473E-04 0.479E-04 total cpu time spent up to now is 90821.9 secs total energy = -7131.47457586 Ry Harris-Foulkes estimate = -7131.49940620 Ry estimated scf accuracy < 0.76471075 Ry total magnetization = 25.01 Bohr mag/cell absolute magnetization = 26.16 Bohr mag/cell iteration # 65 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 2.0 negative rho (up, down): 0.473E-04 0.479E-04 total cpu time spent up to now is 92209.2 secs total energy = -7131.47796326 Ry Harris-Foulkes estimate = -7131.49823031 Ry estimated scf accuracy < 0.73357188 Ry total magnetization = 25.04 Bohr mag/cell absolute magnetization = 26.17 Bohr mag/cell iteration # 66 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.0 negative rho (up, down): 0.474E-04 0.479E-04 total cpu time spent up to now is 93529.3 secs total energy = -7131.48645274 Ry Harris-Foulkes estimate = -7131.49055721 Ry estimated scf accuracy < 0.18925032 Ry total magnetization = 24.92 Bohr mag/cell absolute magnetization = 26.07 Bohr mag/cell iteration # 67 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.0 negative rho (up, down): 0.474E-04 0.479E-04 total cpu time spent up to now is 95016.1 secs total energy = -7131.48166717 Ry Harris-Foulkes estimate = -7131.49699509 Ry estimated scf accuracy < 0.56881291 Ry total magnetization = 24.26 Bohr mag/cell absolute magnetization = 25.39 Bohr mag/cell iteration # 68 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.5 negative rho (up, down): 0.474E-04 0.479E-04 total cpu time spent up to now is 96386.0 secs total energy = -7131.48598086 Ry Harris-Foulkes estimate = -7131.49073938 Ry estimated scf accuracy < 0.13984090 Ry total magnetization = 24.36 Bohr mag/cell absolute magnetization = 25.49 Bohr mag/cell iteration # 69 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.0 negative rho (up, down): 0.475E-04 0.480E-04 total cpu time spent up to now is 97944.1 secs total energy = -7131.46084296 Ry Harris-Foulkes estimate = -7131.51658245 Ry estimated scf accuracy < 1.93988888 Ry total magnetization = 25.18 Bohr mag/cell absolute magnetization = 26.20 Bohr mag/cell iteration # 70 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.0 negative rho (up, down): 0.475E-04 0.480E-04 total cpu time spent up to now is 99596.6 secs total energy = -7131.47197259 Ry Harris-Foulkes estimate = -7131.51211912 Ry estimated scf accuracy < 1.28937860 Ry total magnetization = 22.32 Bohr mag/cell absolute magnetization = 23.52 Bohr mag/cell iteration # 71 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.0 negative rho (up, down): 0.475E-04 0.480E-04 total cpu time spent up to now is 101144.2 secs total energy = -7131.48596908 Ry Harris-Foulkes estimate = -7131.49858000 Ry estimated scf accuracy < 0.54296788 Ry total magnetization = 22.65 Bohr mag/cell absolute magnetization = 23.74 Bohr mag/cell iteration # 72 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.0 negative rho (up, down): 0.476E-04 0.480E-04 total cpu time spent up to now is 102430.6 secs total energy = -7131.48947794 Ry Harris-Foulkes estimate = -7131.49311895 Ry estimated scf accuracy < 0.05380399 Ry total magnetization = 22.50 Bohr mag/cell absolute magnetization = 23.58 Bohr mag/cell iteration # 73 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.0 negative rho (up, down): 0.476E-04 0.479E-04 total cpu time spent up to now is 104055.2 secs total energy = -7131.45983555 Ry Harris-Foulkes estimate = -7131.53574770 Ry estimated scf accuracy < 2.52974909 Ry total magnetization = 19.58 Bohr mag/cell absolute magnetization = 20.77 Bohr mag/cell iteration # 74 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.0 negative rho (up, down): 0.476E-04 0.479E-04 total cpu time spent up to now is 105644.7 secs total energy = -7131.49224161 Ry Harris-Foulkes estimate = -7131.49803046 Ry estimated scf accuracy < 0.20317531 Ry total magnetization = 20.86 Bohr mag/cell absolute magnetization = 21.90 Bohr mag/cell iteration # 75 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.0 negative rho (up, down): 0.476E-04 0.479E-04 total cpu time spent up to now is 107058.3 secs total energy = -7131.49075591 Ry Harris-Foulkes estimate = -7131.49900380 Ry estimated scf accuracy < 0.25979722 Ry total magnetization = 20.54 Bohr mag/cell absolute magnetization = 21.58 Bohr mag/cell iteration # 76 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.0 negative rho (up, down): 0.476E-04 0.479E-04 total cpu time spent up to now is 108591.8 secs total energy = -7131.45661830 Ry Harris-Foulkes estimate = -7131.53732865 Ry estimated scf accuracy < 3.91450038 Ry total magnetization = 20.71 Bohr mag/cell absolute magnetization = 21.74 Bohr mag/cell iteration # 77 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.0 negative rho (up, down): 0.477E-04 0.479E-04 total cpu time spent up to now is 110197.9 secs total energy = -7131.48660728 Ry Harris-Foulkes estimate = -7131.50639740 Ry estimated scf accuracy < 0.68830390 Ry total magnetization = 19.12 Bohr mag/cell absolute magnetization = 20.19 Bohr mag/cell iteration # 78 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.0 negative rho (up, down): 0.477E-04 0.479E-04 total cpu time spent up to now is 111716.9 secs total energy = -7131.47077876 Ry Harris-Foulkes estimate = -7131.52708596 Ry estimated scf accuracy < 2.36171053 Ry total magnetization = 18.84 Bohr mag/cell absolute magnetization = 19.87 Bohr mag/cell iteration # 79 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.5 negative rho (up, down): 0.477E-04 0.480E-04 total cpu time spent up to now is 113305.1 secs total energy = -7131.46906314 Ry Harris-Foulkes estimate = -7131.53037837 Ry estimated scf accuracy < 2.29902969 Ry total magnetization = 19.83 Bohr mag/cell absolute magnetization = 20.76 Bohr mag/cell iteration # 80 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.0 negative rho (up, down): 0.477E-04 0.480E-04 total cpu time spent up to now is 114803.6 secs total energy = -7131.49705647 Ry Harris-Foulkes estimate = -7131.50201879 Ry estimated scf accuracy < 0.20675485 Ry total magnetization = 18.11 Bohr mag/cell absolute magnetization = 19.16 Bohr mag/cell iteration # 81 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 2.0 negative rho (up, down): 0.478E-04 0.480E-04 total cpu time spent up to now is 116244.2 secs total energy = -7131.48577549 Ry Harris-Foulkes estimate = -7131.50964408 Ry estimated scf accuracy < 0.79618587 Ry total magnetization = 17.10 Bohr mag/cell absolute magnetization = 18.18 Bohr mag/cell iteration # 82 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.0 negative rho (up, down): 0.478E-04 0.480E-04 total cpu time spent up to now is 117804.4 secs total energy = -7131.45348894 Ry Harris-Foulkes estimate = -7131.55950787 Ry estimated scf accuracy < 2.30908379 Ry total magnetization = 16.84 Bohr mag/cell absolute magnetization = 17.96 Bohr mag/cell iteration # 83 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.0 negative rho (up, down): 0.478E-04 0.480E-04 total cpu time spent up to now is 119386.7 secs total energy = -7131.50088298 Ry Harris-Foulkes estimate = -7131.50735072 Ry estimated scf accuracy < 0.12856631 Ry total magnetization = 15.08 Bohr mag/cell absolute magnetization = 16.16 Bohr mag/cell iteration # 84 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.0 negative rho (up, down): 0.478E-04 0.480E-04 total cpu time spent up to now is 121045.2 secs total energy = -7131.45874779 Ry Harris-Foulkes estimate = -7131.54630495 Ry estimated scf accuracy < 2.71031573 Ry total magnetization = 16.23 Bohr mag/cell absolute magnetization = 17.22 Bohr mag/cell iteration # 85 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.0 negative rho (up, down): 0.478E-04 0.481E-04 total cpu time spent up to now is 122729.4 secs total energy = -7131.43874022 Ry Harris-Foulkes estimate = -7131.57462714 Ry estimated scf accuracy < 4.73763653 Ry total magnetization = 16.59 Bohr mag/cell absolute magnetization = 17.53 Bohr mag/cell iteration # 86 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.5 negative rho (up, down): 0.479E-04 0.481E-04 total cpu time spent up to now is 124456.4 secs total energy = -7131.45120628 Ry Harris-Foulkes estimate = -7131.56281131 Ry estimated scf accuracy < 5.07006256 Ry total magnetization = 16.00 Bohr mag/cell absolute magnetization = 16.86 Bohr mag/cell iteration # 87 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.0 negative rho (up, down): 0.478E-04 0.480E-04 total cpu time spent up to now is 126200.2 secs total energy = -7131.46685247 Ry Harris-Foulkes estimate = -7131.56144642 Ry estimated scf accuracy < 2.92923408 Ry total magnetization = 15.09 Bohr mag/cell absolute magnetization = 15.98 Bohr mag/cell iteration # 88 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.5 negative rho (up, down): 0.479E-04 0.480E-04 total cpu time spent up to now is 127892.4 secs total energy = -7131.50009599 Ry Harris-Foulkes estimate = -7131.52430100 Ry estimated scf accuracy < 1.04801365 Ry total magnetization = 13.07 Bohr mag/cell absolute magnetization = 14.07 Bohr mag/cell iteration # 89 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.0 negative rho (up, down): 0.478E-04 0.480E-04 total cpu time spent up to now is 129395.8 secs total energy = -7131.47697199 Ry Harris-Foulkes estimate = -7131.53741790 Ry estimated scf accuracy < 1.77489668 Ry total magnetization = 13.99 Bohr mag/cell absolute magnetization = 14.88 Bohr mag/cell iteration # 90 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.0 negative rho (up, down): 0.479E-04 0.480E-04 total cpu time spent up to now is 131122.1 secs total energy = -7131.43176807 Ry Harris-Foulkes estimate = -7131.59132117 Ry estimated scf accuracy < 4.36196429 Ry total magnetization = 15.36 Bohr mag/cell absolute magnetization = 16.20 Bohr mag/cell iteration # 91 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.0 negative rho (up, down): 0.479E-04 0.480E-04 total cpu time spent up to now is 132851.1 secs total energy = -7131.47031038 Ry Harris-Foulkes estimate = -7131.56026762 Ry estimated scf accuracy < 3.19336744 Ry total magnetization = 13.78 Bohr mag/cell absolute magnetization = 14.63 Bohr mag/cell iteration # 92 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.0 negative rho (up, down): 0.479E-04 0.480E-04 total cpu time spent up to now is 134553.7 secs total energy = -7131.48175619 Ry Harris-Foulkes estimate = -7131.53314240 Ry estimated scf accuracy < 0.77645806 Ry total magnetization = 11.93 Bohr mag/cell absolute magnetization = 12.90 Bohr mag/cell iteration # 93 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 5.5 negative rho (up, down): 0.480E-04 0.479E-04 total cpu time spent up to now is 136576.0 secs total energy = -7131.34096179 Ry Harris-Foulkes estimate = -7131.70464931 Ry estimated scf accuracy < 9.90746519 Ry total magnetization = 13.32 Bohr mag/cell absolute magnetization = 14.23 Bohr mag/cell iteration # 94 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 5.0 negative rho (up, down): 0.479E-04 0.480E-04 total cpu time spent up to now is 138553.5 secs total energy = -7131.42133118 Ry Harris-Foulkes estimate = -7131.61114227 Ry estimated scf accuracy < 6.10186249 Ry total magnetization = 12.43 Bohr mag/cell absolute magnetization = 13.32 Bohr mag/cell iteration # 95 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.0 negative rho (up, down): 0.479E-04 0.482E-04 total cpu time spent up to now is 140326.6 secs total energy = -7131.42943146 Ry Harris-Foulkes estimate = -7131.59594278 Ry estimated scf accuracy < 5.32169637 Ry total magnetization = 12.98 Bohr mag/cell absolute magnetization = 13.75 Bohr mag/cell iteration # 96 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 5.5 negative rho (up, down): 0.482E-04 0.484E-04 total cpu time spent up to now is 142264.3 secs total energy = -7131.30310439 Ry Harris-Foulkes estimate = -7131.73353657 Ry estimated scf accuracy < 20.20561665 Ry total magnetization = 14.79 Bohr mag/cell absolute magnetization = 15.47 Bohr mag/cell iteration # 97 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.5 negative rho (up, down): 0.479E-04 0.481E-04 total cpu time spent up to now is 144083.8 secs total energy = -7131.39490752 Ry Harris-Foulkes estimate = -7131.62481761 Ry estimated scf accuracy < 6.27989403 Ry total magnetization = 13.26 Bohr mag/cell absolute magnetization = 13.95 Bohr mag/cell iteration # 98 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 5.0 negative rho (up, down): 0.479E-04 0.480E-04 total cpu time spent up to now is 146068.0 secs total energy = -7131.23231854 Ry Harris-Foulkes estimate = -7131.78815856 Ry estimated scf accuracy < 19.74178158 Ry total magnetization = 13.46 Bohr mag/cell absolute magnetization = 14.28 Bohr mag/cell iteration # 99 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 5.0 negative rho (up, down): 0.482E-04 0.483E-04 total cpu time spent up to now is 148439.1 secs total energy = -7131.02332774 Ry Harris-Foulkes estimate = -7131.99897322 Ry estimated scf accuracy < 39.52405878 Ry total magnetization = 12.16 Bohr mag/cell absolute magnetization = 13.06 Bohr mag/cell iteration #100 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 5.0 negative rho (up, down): 0.480E-04 0.481E-04 total cpu time spent up to now is 150651.2 secs total energy = -7131.37630099 Ry Harris-Foulkes estimate = -7131.63342598 Ry estimated scf accuracy < 7.43465689 Ry total magnetization = 12.08 Bohr mag/cell absolute magnetization = 12.78 Bohr mag/cell iteration #101 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.5 negative rho (up, down): 0.480E-04 0.481E-04 total cpu time spent up to now is 152560.3 secs total energy = -7131.16601350 Ry Harris-Foulkes estimate = -7131.76111524 Ry estimated scf accuracy < 17.73953866 Ry total magnetization = 13.39 Bohr mag/cell absolute magnetization = 14.04 Bohr mag/cell iteration #102 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.0 negative rho (up, down): 0.480E-04 0.480E-04 total cpu time spent up to now is 154884.9 secs total energy = -7130.65862015 Ry Harris-Foulkes estimate = -7132.33229177 Ry estimated scf accuracy < 50.42414650 Ry total magnetization = 12.50 Bohr mag/cell absolute magnetization = 13.53 Bohr mag/cell iteration #103 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 5.0 negative rho (up, down): 0.479E-04 0.479E-04 total cpu time spent up to now is 157539.8 secs total energy = -7131.06828193 Ry Harris-Foulkes estimate = -7131.90838007 Ry estimated scf accuracy < 21.76343306 Ry total magnetization = 11.70 Bohr mag/cell absolute magnetization = 12.54 Bohr mag/cell iteration #104 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 5.0 negative rho (up, down): 0.481E-04 0.484E-04 total cpu time spent up to now is 160128.2 secs total energy = -7130.42805328 Ry Harris-Foulkes estimate = -7132.53518028 Ry estimated scf accuracy < 84.85567398 Ry total magnetization = 6.03 Bohr mag/cell absolute magnetization = 7.63 Bohr mag/cell iteration #105 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 5.0