Program PWSCF v.4.2.1 starts on 16Nov2010 at 13:20:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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 Parallel version (MPI), running on 16 processors K-points division: npool = 2 R & G space division: proc/pool = 8 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... file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( 0.1667 -0.0000 0.0000) This is a supercell, fractional translation are disabled Planes per process (thick) : nr3 = 375 npp = 47 ncplane = 40000 Planes per process (smooth): nr3s= 225 npps= 29 ncplanes= 14400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 47 3225 805445 29 1075 154985 279 20589 2 47 3225 805445 28 1075 154981 279 20593 3 47 3226 805444 28 1076 155020 279 20593 4 47 3225 805443 28 1076 155032 279 20593 5 47 3225 805441 28 1076 155016 279 20589 6 47 3225 805443 28 1076 155022 279 20593 7 47 3225 805443 28 1076 155024 279 20593 8 46 3225 805443 28 1075 155001 280 20596 tot 375 25801 6443547 225 8605 1240081 2233 164739 bravais-lattice index = 0 lattice parameter (a_0) = 2.6868 a.u. unit-cell volume = 36281.9317 (a.u.)^3 number of atoms/cell = 72 number of atomic types = 1 number of electrons = 288.00 number of Kohn-Sham states= 400 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 480.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 celldm(1)= 2.686800 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 9.000000 5.196152 0.000000 ) a(2) = ( 9.000000 -5.196152 0.000000 ) a(3) = ( 0.000000 0.000000 20.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 0.055556 0.096225 -0.000000 ) b(2) = ( 0.055556 -0.096225 -0.000000 ) b(3) = ( -0.000000 -0.000000 0.050000 ) PseudoPot. # 1 for C read from file C.pbe-rrkjus.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 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 C 4.00 12.00000 C ( 1.00) 12 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 1.5000000 0.8660254 0.0000000 ) 3 C tau( 3) = ( 3.0000000 1.7320508 0.0000000 ) 4 C tau( 4) = ( 4.5000000 2.5980762 0.0000000 ) 5 C tau( 5) = ( 6.0000000 3.4641016 0.0000000 ) 6 C tau( 6) = ( 7.5000000 4.3301270 0.0000000 ) 7 C tau( 7) = ( 1.5000000 -0.8660254 0.0000000 ) 8 C tau( 8) = ( 3.0000000 0.0000000 0.0000000 ) 9 C tau( 9) = ( 4.5000000 0.8660254 0.0000000 ) 10 C tau( 10) = ( 6.0000000 1.7320508 0.0000000 ) 11 C tau( 11) = ( 7.5000000 2.5980762 0.0000000 ) 12 C tau( 12) = ( 9.0000000 3.4641016 0.0000000 ) 13 C tau( 13) = ( 3.0000000 -1.7320508 0.0000000 ) 14 C tau( 14) = ( 4.5000000 -0.8660254 0.0000000 ) 15 C tau( 15) = ( 6.0000000 0.0000000 0.0000000 ) 16 C tau( 16) = ( 7.5000000 0.8660254 0.0000000 ) 17 C tau( 17) = ( 9.0000000 1.7320508 0.0000000 ) 18 C tau( 18) = ( 10.5000000 2.5980762 0.0000000 ) 19 C tau( 19) = ( 4.5000000 -2.5980762 0.0000000 ) 20 C tau( 20) = ( 6.0000000 -1.7320508 0.0000000 ) 21 C tau( 21) = ( 7.5000000 -0.8660254 0.0000000 ) 22 C tau( 22) = ( 9.0000000 0.0000000 0.0000000 ) 23 C tau( 23) = ( 10.5000000 0.8660254 0.0000000 ) 24 C tau( 24) = ( 12.0000000 1.7320508 0.0000000 ) 25 C tau( 25) = ( 6.0000000 -3.4641016 0.0000000 ) 26 C tau( 26) = ( 7.5000000 -2.5980762 0.0000000 ) 27 C tau( 27) = ( 9.0000000 -1.7320508 0.0000000 ) 28 C tau( 28) = ( 10.5000000 -0.8660254 0.0000000 ) 29 C tau( 29) = ( 12.0000000 0.0000000 0.0000000 ) 30 C tau( 30) = ( 13.5000000 0.8660254 0.0000000 ) 31 C tau( 31) = ( 7.5000000 -4.3301270 0.0000000 ) 32 C tau( 32) = ( 9.0000000 -3.4641016 0.0000000 ) 33 C tau( 33) = ( 10.5000000 -2.5980762 0.0000000 ) 34 C tau( 34) = ( 12.0000000 -1.7320508 0.0000000 ) 35 C tau( 35) = ( 13.5000000 -0.8660254 0.0000000 ) 36 C tau( 36) = ( 15.0000000 0.0000000 0.0000000 ) 37 C tau( 37) = ( 1.0000000 0.0000000 0.0000000 ) 38 C tau( 38) = ( 2.5000000 0.8660254 0.0000000 ) 39 C tau( 39) = ( 4.0000000 1.7320508 0.0000000 ) 40 C tau( 40) = ( 5.5000000 2.5980762 0.0000000 ) 41 C tau( 41) = ( 7.0000000 3.4641016 0.0000000 ) 42 C tau( 42) = ( 8.5000000 4.3301270 0.0000000 ) 43 C tau( 43) = ( 2.5000000 -0.8660254 0.0000000 ) 44 C tau( 44) = ( 4.0000000 0.0000000 0.0000000 ) 45 C tau( 45) = ( 5.5000000 0.8660254 0.0000000 ) 46 C tau( 46) = ( 7.0000000 1.7320508 0.0000000 ) 47 C tau( 47) = ( 8.5000000 2.5980762 0.0000000 ) 48 C tau( 48) = ( 10.0000000 3.4641016 0.0000000 ) 49 C tau( 49) = ( 4.0000000 -1.7320508 0.0000000 ) 50 C tau( 50) = ( 5.5000000 -0.8660254 0.0000000 ) 51 C tau( 51) = ( 7.0000000 0.0000000 0.0000000 ) 52 C tau( 52) = ( 8.5000000 0.8660254 0.0000000 ) 53 C tau( 53) = ( 10.0000000 1.7320508 0.0000000 ) 54 C tau( 54) = ( 11.5000000 2.5980762 0.0000000 ) 55 C tau( 55) = ( 5.5000000 -2.5980762 0.0000000 ) 56 C tau( 56) = ( 7.0000000 -1.7320508 0.0000000 ) 57 C tau( 57) = ( 8.5000000 -0.8660254 0.0000000 ) 58 C tau( 58) = ( 10.0000000 0.0000000 0.0000000 ) 59 C tau( 59) = ( 11.5000000 0.8660254 0.0000000 ) 60 C tau( 60) = ( 13.0000000 1.7320508 0.0000000 ) 61 C tau( 61) = ( 7.0000000 -3.4641016 0.0000000 ) 62 C tau( 62) = ( 8.5000000 -2.5980762 0.0000000 ) 63 C tau( 63) = ( 10.0000000 -1.7320508 0.0000000 ) 64 C tau( 64) = ( 11.5000000 -0.8660254 0.0000000 ) 65 C tau( 65) = ( 13.0000000 0.0000000 0.0000000 ) 66 C tau( 66) = ( 14.5000000 0.8660254 0.0000000 ) 67 C tau( 67) = ( 8.5000000 -4.3301270 0.0000000 ) 68 C tau( 68) = ( 10.0000000 -3.4641016 0.0000000 ) 69 C tau( 69) = ( 11.5000000 -2.5980762 0.0000000 ) 70 C tau( 70) = ( 13.0000000 -1.7320508 0.0000000 ) 71 C tau( 71) = ( 14.5000000 -0.8660254 0.0000000 ) 72 C tau( 72) = ( 16.0000000 0.0000000 0.0000000 ) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000 k( 2) = ( -0.0277778 0.0481125 0.0000000), wk = 1.5000000 G cutoff = 87.7712 (6443547 G-vectors) FFT grid: (200,200,375) G cutoff = 29.2571 (1240081 G-vectors) smooth grid: (120,120,225) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 118.46 Mb ( 19408, 400) NL pseudopotentials 170.58 Mb ( 19408, 576) Each V/rho on FFT grid 28.69 Mb (1880000) Each G-vector array 6.15 Mb ( 805445) G-vector shells 1.33 Mb ( 174848) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 473.83 Mb ( 19408,1600) Each subspace H/S matrix 39.06 Mb ( 1600,1600) Each matrix 3.52 Mb ( 576, 400) Arrays for rho mixing 229.49 Mb (1880000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000408 starting charge 287.99621, renormalised to 288.00000 negative rho (up, down): 0.408E-03 0.000E+00 Starting wfc are 288 atomic + 112 random wfc total cpu time spent up to now is 2041.23 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.5 negative rho (up, down): 0.538E-03 0.000E+00 total cpu time spent up to now is 2962.80 secs total energy = -821.24309874 Ry Harris-Foulkes estimate = -823.76018325 Ry estimated scf accuracy < 7.42866516 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 1.0 negative rho (up, down): 0.387E-02 0.000E+00 total cpu time spent up to now is 3376.22 secs total energy = -820.03800421 Ry Harris-Foulkes estimate = -821.44612069 Ry estimated scf accuracy < 2.47702692 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.60E-04, avg # of iterations = 10.5 negative rho (up, down): 0.257E-02 0.000E+00 total cpu time spent up to now is 3926.71 secs total energy = -820.42634786 Ry Harris-Foulkes estimate = -820.43370101 Ry estimated scf accuracy < 0.05551173 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 8.5 negative rho (up, down): 0.235E-02 0.000E+00 total cpu time spent up to now is 4475.33 secs total energy = -820.42954831 Ry Harris-Foulkes estimate = -820.42991219 Ry estimated scf accuracy < 0.02263262 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-06, avg # of iterations = 9.5 negative rho (up, down): 0.197E-02 0.000E+00 total cpu time spent up to now is 4968.46 secs total energy = -820.43279409 Ry Harris-Foulkes estimate = -820.43406393 Ry estimated scf accuracy < 0.01534456 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-06, avg # of iterations = 3.0 negative rho (up, down): 0.160E-02 0.000E+00 total cpu time spent up to now is 5433.19 secs total energy = -820.43048420 Ry Harris-Foulkes estimate = -820.43301842 Ry estimated scf accuracy < 0.00799064 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 1.0 negative rho (up, down): 0.129E-02 0.000E+00 total cpu time spent up to now is 5869.07 secs total energy = -820.43127390 Ry Harris-Foulkes estimate = -820.43235185 Ry estimated scf accuracy < 0.00499060 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 1.0 negative rho (up, down): 0.111E-02 0.000E+00 total cpu time spent up to now is 6318.24 secs total energy = -820.43178250 Ry Harris-Foulkes estimate = -820.43173639 Ry estimated scf accuracy < 0.00272207 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.45E-07, avg # of iterations = 1.0 negative rho (up, down): 0.101E-02 0.000E+00 total cpu time spent up to now is 6776.78 secs total energy = -820.43147321 Ry Harris-Foulkes estimate = -820.43179453 Ry estimated scf accuracy < 0.00292201 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.45E-07, avg # of iterations = 1.0 negative rho (up, down): 0.957E-03 0.000E+00 total cpu time spent up to now is 7217.10 secs total energy = -820.43165931 Ry Harris-Foulkes estimate = -820.43169319 Ry estimated scf accuracy < 0.00255637 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.88E-07, avg # of iterations = 1.0 negative rho (up, down): 0.934E-03 0.000E+00 total cpu time spent up to now is 7630.96 secs total energy = -820.43153457 Ry Harris-Foulkes estimate = -820.43166076 Ry estimated scf accuracy < 0.00240574 Ry iteration # 12 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.35E-07, avg # of iterations = 1.0 negative rho (up, down): 0.922E-03 0.000E+00 total cpu time spent up to now is 8070.34 secs total energy = -820.43162007 Ry Harris-Foulkes estimate = -820.43164509 Ry estimated scf accuracy < 0.00239154 Ry iteration # 13 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.30E-07, avg # of iterations = 1.0 negative rho (up, down): 0.922E-03 0.000E+00 total cpu time spent up to now is 8517.61 secs total energy = -820.43158844 Ry Harris-Foulkes estimate = -820.43162051 Ry estimated scf accuracy < 0.00227859 Ry iteration # 14 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.91E-07, avg # of iterations = 1.0 negative rho (up, down): 0.914E-03 0.000E+00 total cpu time spent up to now is 8962.50 secs total energy = -820.43157393 Ry Harris-Foulkes estimate = -820.43159284 Ry estimated scf accuracy < 0.00214441 Ry iteration # 15 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 1.0 negative rho (up, down): 0.917E-03 0.000E+00 total cpu time spent up to now is 9425.59 secs total energy = -820.43160312 Ry Harris-Foulkes estimate = -820.43160797 Ry estimated scf accuracy < 0.00221359 Ry iteration # 16 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 1.0 negative rho (up, down): 0.921E-03 0.000E+00 total cpu time spent up to now is 9867.17 secs total energy = -820.43156170 Ry Harris-Foulkes estimate = -820.43160313 Ry estimated scf accuracy < 0.00219069 Ry iteration # 17 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 1.0 negative rho (up, down): 0.914E-03 0.000E+00 total cpu time spent up to now is 10352.09 secs total energy = -820.43160262 Ry Harris-Foulkes estimate = -820.43162035 Ry estimated scf accuracy < 0.00226243 Ry iteration # 18 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 1.0 negative rho (up, down): 0.916E-03 0.000E+00 total cpu time spent up to now is 10769.64 secs total energy = -820.43158700 Ry Harris-Foulkes estimate = -820.43160272 Ry estimated scf accuracy < 0.00219539 Ry iteration # 19 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 1.0 negative rho (up, down): 0.914E-03 0.000E+00 total cpu time spent up to now is 11230.16 secs total energy = -820.43157615 Ry Harris-Foulkes estimate = -820.43159467 Ry estimated scf accuracy < 0.00215100 Ry iteration # 20 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 1.0 negative rho (up, down): 0.916E-03 0.000E+00 total cpu time spent up to now is 11697.27 secs total energy = -820.43159125 Ry Harris-Foulkes estimate = -820.43160572 Ry estimated scf accuracy < 0.00220079 Ry iteration # 21 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 1.0 negative rho (up, down): 0.921E-03 0.000E+00 total cpu time spent up to now is 12147.86 secs total energy = -820.43158758 Ry Harris-Foulkes estimate = -820.43159131 Ry estimated scf accuracy < 0.00214244 Ry iteration # 22 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.44E-07, avg # of iterations = 1.0 negative rho (up, down): 0.914E-03 0.000E+00 total cpu time spent up to now is 12594.36 secs total energy = -820.43159079 Ry Harris-Foulkes estimate = -820.43159411 Ry estimated scf accuracy < 0.00215095 Ry iteration # 23 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.44E-07, avg # of iterations = 1.0 negative rho (up, down): 0.918E-03 0.000E+00 total cpu time spent up to now is 13003.76 secs total energy = -820.43159012 Ry Harris-Foulkes estimate = -820.43159099 Ry estimated scf accuracy < 0.00213793 Ry iteration # 24 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.915E-03 0.000E+00 total cpu time spent up to now is 13467.53 secs total energy = -820.43159078 Ry Harris-Foulkes estimate = -820.43159163 Ry estimated scf accuracy < 0.00214064 Ry iteration # 25 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.916E-03 0.000E+00 total cpu time spent up to now is 13908.25 secs total energy = -820.43159137 Ry Harris-Foulkes estimate = -820.43159101 Ry estimated scf accuracy < 0.00213806 Ry iteration # 26 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.922E-03 0.000E+00 total cpu time spent up to now is 14351.22 secs total energy = -820.43159019 Ry Harris-Foulkes estimate = -820.43159137 Ry estimated scf accuracy < 0.00213957 Ry iteration # 27 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.915E-03 0.000E+00 total cpu time spent up to now is 14805.82 secs total energy = -820.43159087 Ry Harris-Foulkes estimate = -820.43159151 Ry estimated scf accuracy < 0.00214046 Ry iteration # 28 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.918E-03 0.000E+00 total cpu time spent up to now is 15233.26 secs total energy = -820.43159094 Ry Harris-Foulkes estimate = -820.43159094 Ry estimated scf accuracy < 0.00213690 Ry iteration # 29 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.924E-03 0.000E+00 total cpu time spent up to now is 15696.06 secs total energy = -820.43159058 Ry Harris-Foulkes estimate = -820.43159094 Ry estimated scf accuracy < 0.00213769 Ry iteration # 30 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.915E-03 0.000E+00 total cpu time spent up to now is 16124.45 secs total energy = -820.43159113 Ry Harris-Foulkes estimate = -820.43159113 Ry estimated scf accuracy < 0.00213881 Ry iteration # 31 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.917E-03 0.000E+00 total cpu time spent up to now is 16583.55 secs total energy = -820.43159122 Ry Harris-Foulkes estimate = -820.43159113 Ry estimated scf accuracy < 0.00213856 Ry iteration # 32 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.922E-03 0.000E+00 total cpu time spent up to now is 17029.28 secs total energy = -820.43159125 Ry Harris-Foulkes estimate = -820.43159122 Ry estimated scf accuracy < 0.00213877 Ry iteration # 33 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.928E-03 0.000E+00 total cpu time spent up to now is 17502.33 secs total energy = -820.43159117 Ry Harris-Foulkes estimate = -820.43159125 Ry estimated scf accuracy < 0.00213885 Ry iteration # 34 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.933E-03 0.000E+00 total cpu time spent up to now is 17996.81 secs total energy = -820.43159115 Ry Harris-Foulkes estimate = -820.43159117 Ry estimated scf accuracy < 0.00213851 Ry iteration # 35 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.937E-03 0.000E+00 total cpu time spent up to now is 18446.58 secs total energy = -820.43159126 Ry Harris-Foulkes estimate = -820.43159114 Ry estimated scf accuracy < 0.00213842 Ry iteration # 36 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.940E-03 0.000E+00 total cpu time spent up to now is 18949.76 secs total energy = -820.43159111 Ry Harris-Foulkes estimate = -820.43159126 Ry estimated scf accuracy < 0.00213889 Ry iteration # 37 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.942E-03 0.000E+00 total cpu time spent up to now is 19427.01 secs total energy = -820.43159116 Ry Harris-Foulkes estimate = -820.43159111 Ry estimated scf accuracy < 0.00213838 Ry iteration # 38 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.912E-03 0.000E+00 total cpu time spent up to now is 19886.17 secs total energy = -820.43072716 Ry Harris-Foulkes estimate = -820.43159116 Ry estimated scf accuracy < 0.00213855 Ry iteration # 39 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 2.0 negative rho (up, down): 0.914E-03 0.000E+00 total cpu time spent up to now is 20355.60 secs total energy = -820.43164456 Ry Harris-Foulkes estimate = -820.43329791 Ry estimated scf accuracy < 0.00953609 Ry iteration # 40 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.917E-03 0.000E+00 total cpu time spent up to now is 20835.48 secs total energy = -820.43184618 Ry Harris-Foulkes estimate = -820.43186351 Ry estimated scf accuracy < 0.00363753 Ry iteration # 41 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0 negative rho (up, down): 0.921E-03 0.000E+00 total cpu time spent up to now is 21332.78 secs total energy = -820.43152125 Ry Harris-Foulkes estimate = -820.43185735 Ry estimated scf accuracy < 0.00349480 Ry iteration # 42 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 1.0