Program PWSCF v.4.2.1 starts on 22Nov2010 at 8:56:38 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= 288 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 480.0000 Ry convergence threshold = 3.0E-03 mixing beta = 0.3000 number of iterations used = 12 local-TF 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 85.29 Mb ( 19408, 288) 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 341.16 Mb ( 19408,1152) Each subspace H/S matrix 20.25 Mb ( 1152,1152) Each matrix 2.53 Mb ( 576, 288) Arrays for rho mixing 344.24 Mb (1880000, 12) 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 wfcs total cpu time spent up to now is 1960.11 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.5 negative rho (up, down): 0.166E-06 0.000E+00 total cpu time spent up to now is 2681.99 secs total energy = -822.56394835 Ry Harris-Foulkes estimate = -823.75554944 Ry estimated scf accuracy < 7.40297580 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 4.0 negative rho (up, down): 0.786E-03 0.000E+00 total cpu time spent up to now is 3183.90 secs total energy = -820.06103999 Ry Harris-Foulkes estimate = -822.60479343 Ry estimated scf accuracy < 4.80475322 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 5.5 negative rho (up, down): 0.136E-03 0.000E+00 total cpu time spent up to now is 3815.67 secs total energy = -820.57157533 Ry Harris-Foulkes estimate = -820.59496438 Ry estimated scf accuracy < 0.37255483 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 11.5 negative rho (up, down): 0.114E-05 0.000E+00 total cpu time spent up to now is 4487.63 secs total energy = -820.46295492 Ry Harris-Foulkes estimate = -820.57976395 Ry estimated scf accuracy < 0.30096528 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 5.5 negative rho (up, down): 0.250E-07 0.000E+00 total cpu time spent up to now is 5028.98 secs total energy = -820.46837597 Ry Harris-Foulkes estimate = -820.47917585 Ry estimated scf accuracy < 0.11803957 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-05, avg # of iterations = 4.0 negative rho (up, down): 0.187E+00 0.000E+00 total cpu time spent up to now is 5498.05 secs total energy = -820.45032401 Ry Harris-Foulkes estimate = -820.46922089 Ry estimated scf accuracy < 0.09557696 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 10.5 negative rho (up, down): 0.216E+00 0.000E+00 total cpu time spent up to now is 6044.59 secs total energy = -820.45342964 Ry Harris-Foulkes estimate = -820.47425084 Ry estimated scf accuracy < 0.10483993 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 2.5 negative rho (up, down): 0.244E+00 0.000E+00 total cpu time spent up to now is 6495.67 secs total energy = -820.44548632 Ry Harris-Foulkes estimate = -820.45753371 Ry estimated scf accuracy < 0.04792269 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 8.0 negative rho (up, down): 0.313E+00 0.000E+00 total cpu time spent up to now is 7075.47 secs total energy = -820.44701124 Ry Harris-Foulkes estimate = -820.45854346 Ry estimated scf accuracy < 0.05649400 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 6.5 negative rho (up, down): 0.371E+00 0.000E+00 total cpu time spent up to now is 7655.57 secs total energy = -820.44043792 Ry Harris-Foulkes estimate = -820.44849281 Ry estimated scf accuracy < 0.02829975 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.83E-06, avg # of iterations = 7.0 negative rho (up, down): 0.247E+00 0.000E+00 total cpu time spent up to now is 8157.68 secs total energy = -820.43106280 Ry Harris-Foulkes estimate = -820.44265732 Ry estimated scf accuracy < 0.01607044 Ry iteration # 12 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.58E-06, avg # of iterations = 8.0 negative rho (up, down): 0.255E+00 0.000E+00 total cpu time spent up to now is 8765.65 secs total energy = -820.43198772 Ry Harris-Foulkes estimate = -820.43295886 Ry estimated scf accuracy < 0.01029851 Ry iteration # 13 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 3.5 negative rho (up, down): 0.117E+00 0.000E+00 total cpu time spent up to now is 9301.46 secs total energy = -820.43061961 Ry Harris-Foulkes estimate = -820.43257571 Ry estimated scf accuracy < 0.01146109 Ry iteration # 14 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 7.0 negative rho (up, down): 0.116E+00 0.000E+00 total cpu time spent up to now is 9912.67 secs total energy = -820.43262015 Ry Harris-Foulkes estimate = -820.43213380 Ry estimated scf accuracy < 0.00464362 Ry iteration # 15 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 1.0 negative rho (up, down): 0.661E-01 0.000E+00 total cpu time spent up to now is 10393.60 secs total energy = -820.43053179 Ry Harris-Foulkes estimate = -820.43267831 Ry estimated scf accuracy < 0.00540509 Ry iteration # 16 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 10.5 negative rho (up, down): 0.743E-01 0.000E+00 total cpu time spent up to now is 10886.12 secs total energy = -820.43232238 Ry Harris-Foulkes estimate = -820.43295623 Ry estimated scf accuracy < 0.00768056 Ry iteration # 17 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.61E-06, avg # of iterations = 12.0 negative rho (up, down): 0.214E-01 0.000E+00 total cpu time spent up to now is 11464.70 secs total energy = -820.43182934 Ry Harris-Foulkes estimate = -820.43289282 Ry estimated scf accuracy < 0.00444145 Ry iteration # 18 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 9.0 negative rho (up, down): 0.103E-01 0.000E+00 total cpu time spent up to now is 12095.52 secs total energy = -820.43152016 Ry Harris-Foulkes estimate = -820.43226465 Ry estimated scf accuracy < 0.00508158 Ry iteration # 19 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 5.0 negative rho (up, down): 0.914E-03 0.000E+00 total cpu time spent up to now is 12579.12 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (154885 PWs) bands (ev): -22.4292 -21.7747 -21.7747 -21.7747 -21.7747 -21.7747 -21.7747 -20.4832 -20.4832 -20.4832 -20.4812 -20.4812 -20.4812 -19.8454 -19.8454 -19.8454 -19.8454 -19.8424 -19.8424 -17.9977 -17.9977 -17.9977 -17.9977 -17.9977 -17.9977 -17.9957 -17.9957 -17.9957 -17.9956 -17.9956 -17.9956 -17.1775 -17.1775 -17.1775 -16.1615 -16.1615 -16.1615 -15.5026 -15.5016 -15.5016 -15.4993 -14.3207 -14.3207 -14.3207 -14.3207 -14.3207 -14.3207 -14.3206 -14.3206 -14.3206 -14.3206 -14.3206 -14.3206 -13.5005 -13.5005 -12.5507 -12.5507 -12.5504 -12.5504 -12.5504 -12.5504 -10.9836 -10.9836 -10.9836 -10.9836 -10.9836 -10.9836 -10.9823 -10.9823 -10.9823 -10.9823 -10.9823 -10.9823 -10.6855 -10.6855 -10.6855 -10.6847 -10.6847 -10.6847 -10.5427 -9.7626 -9.7626 -9.7626 -9.7626 -9.7626 -9.7626 -9.3597 -9.3597 -9.3597 -9.3546 -9.3546 -9.3546 -9.3531 -9.3531 -9.3531 -8.7254 -8.7253 -8.7235 -8.7235 -8.7235 -8.7235 -8.2578 -8.2578 -8.2578 -8.2578 -8.2578 -8.2578 -8.2500 -8.2500 -8.2500 -8.2474 -8.2474 -8.2474 -7.5420 -7.5420 -7.5420 -7.5420 -7.5382 -7.5382 -7.1106 -7.1106 -7.1106 -7.1106 -7.1106 -7.1106 -5.9797 -5.9797 -5.5669 -5.5669 -5.5669 -5.5669 -5.5669 -5.5669 -5.5644 -5.5644 -5.5644 -5.5643 -5.5643 -5.5643 -5.2706 -5.2706 -5.2706 -2.9068 -2.9057 -2.9057 -2.9021 -1.2246 -1.2246 -1.2246 -0.3831 -0.3831 -0.3831 -0.3830 -0.3830 -0.3830 -0.3812 -0.3812 -0.3812 -0.3812 -0.3812 -0.3812 0.3422 0.9968 1.0199 1.2359 1.2359 1.2359 1.2359 1.2359 1.2359 1.4767 1.6727 1.9069 1.9069 1.9069 1.9069 1.9069 1.9069 1.9376 1.9376 1.9377 1.9377 1.9377 1.9377 2.0107 2.0107 2.0107 2.0107 2.0131 2.0131 2.3875 2.3875 2.3875 2.3875 2.3875 2.3875 2.4752 2.5867 2.5867 2.5867 2.5867 2.5867 2.5867 2.7399 3.0205 3.0205 3.0205 3.0221 3.0221 3.0221 3.3834 3.3834 3.3834 3.3834 3.3834 3.3834 3.4804 3.4804 3.4804 3.4821 3.4821 3.4821 3.6495 3.6495 3.6495 3.6495 3.6495 3.6495 3.7183 3.7183 3.7183 3.7192 3.7192 3.7192 3.7733 3.7733 3.7733 3.7733 3.7733 3.7733 3.8829 3.8970 3.8970 3.8970 3.8970 3.8993 3.8994 4.2034 4.2034 4.2034 4.2038 4.2038 4.2039 4.3027 4.4151 4.4151 4.4151 4.4152 4.4152 4.4152 4.5224 4.5224 4.5224 4.6428 4.6429 4.6429 4.6429 4.6440 4.6442 4.6882 4.6882 4.6882 4.6882 4.6883 4.6883 4.7880 4.7880 4.7880 4.7880 4.7880 4.7880 4.8522 4.8522 4.8522 4.8522 4.8531 4.8531 5.1253 k =-0.0278 0.0481 0.0000 (155012 PWs) bands (ev): -22.2651 -22.2651 -21.9379 -21.9379 -21.2872 -21.2872 -21.2872 -21.2872 -20.9638 -20.9638 -20.3229 -20.3229 -20.3209 -20.3209 -19.3737 -19.3737 -19.3737 -19.3737 -19.0617 -19.0617 -19.0597 -19.0597 -18.4473 -18.4473 -18.1447 -18.1447 -17.5787 -17.5787 -17.5786 -17.5786 -16.7569 -16.7569 -16.7215 -16.7215 -16.7194 -16.7194 -15.7605 -15.7605 -15.4922 -15.4922 -15.4921 -15.4921 -14.8638 -14.8638 -14.8634 -14.8634 -14.6498 -14.6498 -13.5495 -13.5495 -13.5494 -13.5494 -13.4409 -13.4409 -12.5992 -12.5992 -12.5983 -12.5983 -12.4100 -12.4100 -12.4100 -12.4100 -11.8927 -11.8927 -11.4288 -11.4288 -11.4285 -11.4285 -11.1673 -11.1673 -10.4085 -10.4085 -10.4085 -10.4085 -10.3506 -10.3506 -10.3464 -10.3464 -9.9562 -9.9562 -9.8414 -9.8414 -9.8414 -9.8414 -9.5137 -9.5137 -9.5124 -9.5124 -9.3598 -9.3598 -9.3598 -9.3598 -9.1972 -9.1972 -9.1871 -9.1871 -9.1871 -9.1871 -8.8791 -8.8791 -8.8779 -8.8779 -8.8106 -8.8106 -8.0710 -8.0710 -8.0684 -8.0684 -7.9928 -7.9928 -7.9928 -7.9928 -7.9906 -7.9906 -7.6557 -7.6557 -6.9953 -6.9953 -6.9941 -6.9941 -6.9941 -6.9941 -6.6897 -6.6897 -6.6871 -6.6871 -6.6268 -6.6268 -6.3181 -6.3181 -6.1163 -6.1163 -5.6498 -5.6498 -5.3775 -5.3775 -5.3775 -5.3775 -4.6718 -4.6718 -4.2637 -4.2637 -4.2612 -4.2612 -1.6068 -1.6068 -1.6047 -1.6047 -1.4513 -1.4513 -0.9481 -0.9481 -0.9481 -0.9481 -0.1257 -0.1257 -0.0841 -0.0841 0.5656 0.5656 0.8215 0.8215 0.8232 0.8232 1.0127 1.0127 1.2246 1.2246 1.2493 1.2493 1.5319 1.5319 1.5319 1.5319 1.6797 1.6797 1.7045 1.7045 1.7082 1.7082 1.9012 1.9012 1.9062 1.9062 1.9062 1.9062 2.1600 2.1600 2.3508 2.3508 2.3583 2.3583 2.5877 2.5877 2.5877 2.5877 2.6260 2.6260 2.6260 2.6260 2.7025 2.7025 2.9673 2.9673 3.0231 3.0231 3.0247 3.0247 3.0350 3.0350 3.0693 3.0693 3.0693 3.0693 3.0848 3.0848 3.1567 3.1567 3.2408 3.2408 3.2424 3.2424 3.2724 3.2724 3.2724 3.2724 3.4224 3.4224 3.5156 3.5156 3.7285 3.7285 3.9623 3.9623 3.9632 3.9632 4.0026 4.0026 4.0026 4.0026 4.0621 4.0621 4.0621 4.0621 4.1096 4.1096 4.3207 4.3207 4.3323 4.3323 4.3323 4.3323 4.4401 4.4401 4.4406 4.4406 4.5271 4.5271 4.5625 4.5625 4.5707 4.5707 4.5733 4.5733 4.5733 4.5733 4.5983 4.5983 4.6420 4.6420 4.6421 4.6421 4.7755 4.7755 4.9761 4.9761 4.9889 4.9889 4.9907 4.9907 5.1777 5.1777 5.1938 5.1938 5.1939 5.1939 5.4259 5.4259 highest occupied, lowest unoccupied level (ev): -2.9057 -2.9057 ! total energy = -820.43061738 Ry Harris-Foulkes estimate = -820.43166964 Ry estimated scf accuracy < 0.00144275 Ry The total energy is the sum of the following terms: one-electron contribution = -12184.96603000 Ry hartree contribution = 6129.26565996 Ry xc contribution = -252.73997164 Ry ewald contribution = 5488.00972429 Ry convergence has been achieved in 19 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00001119 -0.00000664 0.00000000 atom 3 type 1 force = 0.00001170 0.00000631 0.00000000 atom 4 type 1 force = -0.00000020 0.00000034 0.00000000 atom 5 type 1 force = -0.00001132 -0.00000697 0.00000000 atom 6 type 1 force = 0.00001135 0.00000637 0.00000000 atom 7 type 1 force = -0.00001119 0.00000664 -0.00000000 atom 8 type 1 force = 0.00000034 0.00000000 0.00000000 atom 9 type 1 force = -0.00000031 0.00001322 0.00000000 atom 10 type 1 force = -0.00001130 0.00000688 0.00000000 atom 11 type 1 force = -0.00000017 -0.00000029 0.00000000 atom 12 type 1 force = -0.00000015 0.00001301 -0.00000000 atom 13 type 1 force = 0.00001170 -0.00000631 -0.00000000 atom 14 type 1 force = -0.00000031 -0.00001322 -0.00000000 atom 15 type 1 force = -0.00000000 0.00000000 0.00000000 atom 16 type 1 force = 0.00001161 -0.00000634 0.00000000 atom 17 type 1 force = -0.00000038 -0.00001329 0.00000000 atom 18 type 1 force = -0.00000050 0.00000086 -0.00000000 atom 19 type 1 force = -0.00000020 -0.00000034 0.00000000 atom 20 type 1 force = -0.00001130 -0.00000688 0.00000000 atom 21 type 1 force = 0.00001161 0.00000634 0.00000000 atom 22 type 1 force = 0.00000039 0.00000000 0.00000000 atom 23 type 1 force = -0.00001167 -0.00000675 0.00000000 atom 24 type 1 force = 0.00001169 0.00000673 0.00000000 atom 25 type 1 force = -0.00001132 0.00000697 0.00000000 atom 26 type 1 force = -0.00000017 0.00000029 0.00000000 atom 27 type 1 force = -0.00000038 0.00001329 0.00000000 atom 28 type 1 force = -0.00001167 0.00000675 0.00000000 atom 29 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 30 type 1 force = -0.00000001 0.00001349 0.00000000 atom 31 type 1 force = 0.00001135 -0.00000637 0.00000000 atom 32 type 1 force = -0.00000015 -0.00001301 0.00000000 atom 33 type 1 force = -0.00000050 -0.00000086 0.00000000 atom 34 type 1 force = 0.00001169 -0.00000673 -0.00000000 atom 35 type 1 force = -0.00000001 -0.00001349 -0.00000000 atom 36 type 1 force = 0.00000100 0.00000000 0.00000000 atom 37 type 1 force = 0.00262485 0.00000000 0.00000000 atom 38 type 1 force = -0.00131978 0.00228563 0.00000000 atom 39 type 1 force = -0.00131239 -0.00227360 -0.00000000 atom 40 type 1 force = 0.00262519 -0.00000023 -0.00000000 atom 41 type 1 force = -0.00131953 0.00228578 0.00000000 atom 42 type 1 force = -0.00131242 -0.00227318 0.00000000 atom 43 type 1 force = -0.00131978 -0.00228563 0.00000000 atom 44 type 1 force = 0.00263798 0.00000000 0.00000000 atom 45 type 1 force = -0.00132309 0.00229166 0.00000000 atom 46 type 1 force = -0.00131899 -0.00228456 0.00000000 atom 47 type 1 force = 0.00263931 0.00000014 0.00000000 atom 48 type 1 force = -0.00132266 0.00229091 0.00000000 atom 49 type 1 force = -0.00131239 0.00227360 0.00000000 atom 50 type 1 force = -0.00132309 -0.00229166 0.00000000 atom 51 type 1 force = 0.00264619 0.00000000 0.00000000 atom 52 type 1 force = -0.00131280 0.00227337 0.00000000 atom 53 type 1 force = -0.00132346 -0.00229227 0.00000000 atom 54 type 1 force = 0.00264690 0.00000002 0.00000000 atom 55 type 1 force = 0.00262519 0.00000023 0.00000000 atom 56 type 1 force = -0.00131899 0.00228456 0.00000000 atom 57 type 1 force = -0.00131280 -0.00227337 0.00000000 atom 58 type 1 force = 0.00262328 0.00000000 0.00000000 atom 59 type 1 force = -0.00131947 0.00228538 0.00000000 atom 60 type 1 force = -0.00131164 -0.00227183 0.00000000 atom 61 type 1 force = -0.00131953 -0.00228578 0.00000000 atom 62 type 1 force = 0.00263931 -0.00000014 0.00000000 atom 63 type 1 force = -0.00132346 0.00229227 0.00000000 atom 64 type 1 force = -0.00131947 -0.00228538 0.00000000 atom 65 type 1 force = 0.00263893 -0.00000000 0.00000000 atom 66 type 1 force = -0.00132343 0.00229229 0.00000000 atom 67 type 1 force = -0.00131242 0.00227318 0.00000000 atom 68 type 1 force = -0.00132266 -0.00229091 0.00000000 atom 69 type 1 force = 0.00264690 -0.00000002 0.00000000 atom 70 type 1 force = -0.00131164 0.00227183 0.00000000 atom 71 type 1 force = -0.00132343 -0.00229229 0.00000000 atom 72 type 1 force = 0.00264531 0.00000000 0.00000000 Total force = 0.015820 Total SCF correction = 0.060661 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.36 -0.00000209 0.00000000 0.00000000 -0.31 0.00 0.00 -0.00000000 -0.00000209 0.00000000 -0.00 -0.31 0.00 0.00000000 0.00000000 -0.00000319 0.00 0.00 -0.47 Writing output data file graphene.save init_run : 1926.08s CPU 1958.14s WALL ( 1 calls) electrons : 9663.16s CPU 10623.51s WALL ( 1 calls) forces : 243.22s CPU 247.00s WALL ( 1 calls) stress : 648.24s CPU 649.48s WALL ( 1 calls) Called by init_run: wfcinit : 43.97s CPU 48.54s WALL ( 1 calls) potinit : 11.03s CPU 11.57s WALL ( 1 calls) Called by electrons: c_bands : 4137.05s CPU 4402.91s WALL ( 19 calls) sum_band : 1786.58s CPU 1842.41s WALL ( 19 calls) v_of_rho : 90.83s CPU 99.11s WALL ( 20 calls) newd : 2345.72s CPU 2925.24s WALL ( 20 calls) mix_rho : 654.28s CPU 706.12s WALL ( 19 calls) Called by c_bands: init_us_2 : 5.59s CPU 5.79s WALL ( 39 calls) cegterg : 3057.45s CPU 3321.53s WALL ( 19 calls) Called by *egterg: h_psi : 1842.15s CPU 2073.68s WALL ( 170 calls) s_psi : 177.74s CPU 179.35s WALL ( 170 calls) g_psi : 5.62s CPU 5.62s WALL ( 150 calls) cdiaghg : 264.67s CPU 275.54s WALL ( 169 calls) Called by h_psi: add_vuspsi : 178.99s CPU 180.84s WALL ( 170 calls) General routines calbec : 386.45s CPU 389.22s WALL ( 191 calls) cft3s : 1733.07s CPU 2057.47s WALL ( 41345 calls) interpolate : 12.28s CPU 14.42s WALL ( 39 calls) davcio : 0.00s CPU 6.07s WALL ( 19 calls) Parallel routines fft_scatter : 794.03s CPU 965.78s WALL ( 41345 calls) PWSCF : 3h28m CPU time, 3h44m WALL time This run was terminated on: 12:41:20 22Nov2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=