Program PWSCF v.5.0.2 (svn rev. 9656) starts on 6Mar2014 at 15:47:59 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored file C.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized ------------------------------------- Parameters for Dispersion Correction: ------------------------------------- atom VdW radius C_6 C 2.744 60.710 Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 10 10 3 2352 2352 419 Max 12 12 4 2397 2397 466 Sum 349 349 109 76031 76031 13845 Title: Graphene10 bravais-lattice index = 0 lattice parameter (alat) = 4.6500 a.u. unit-cell volume = 1306.1130 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 228.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 4.650000 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 alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 15.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.066667 ) PseudoPot. # 1 for C read from file: /global/scratch/jbobak/PP/C.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: c849119b86527ef673bbe9c4f1f1b6ab Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL 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 atomic species valence mass pseudopotential C 4.00 12.00000 C( 1.00) 4 Sym. Ops. (no inversion) found (note: 20 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 1.2496457 0.7214833 0.0000000 ) 2 C tau( 2) = ( 0.2496460 0.1441332 0.0000000 ) number of k points= 91 gaussian smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0061728 k( 2) = ( 0.0000000 0.0641500 0.0000000), wk = 0.0246914 k( 3) = ( 0.0000000 0.1283001 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.3207502 0.0000000), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.4490502 0.0000000), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0123457 k( 11) = ( 0.0555556 0.0962250 0.0000000), wk = 0.0246914 k( 12) = ( 0.0555556 0.1603751 0.0000000), wk = 0.0246914 k( 13) = ( 0.0555556 0.2245251 0.0000000), wk = 0.0246914 k( 14) = ( 0.0555556 0.2886751 0.0000000), wk = 0.0246914 k( 15) = ( 0.0555556 0.3528252 0.0000000), wk = 0.0246914 k( 16) = ( 0.0555556 0.4169752 0.0000000), wk = 0.0246914 k( 17) = ( 0.0555556 0.4811252 0.0000000), wk = 0.0246914 k( 18) = ( 0.0555556 -0.6094253 0.0000000), wk = 0.0246914 k( 19) = ( 0.1111111 0.1924501 0.0000000), wk = 0.0246914 k( 20) = ( 0.1111111 0.2566001 0.0000000), wk = 0.0246914 k( 21) = ( 0.1111111 0.3207502 0.0000000), wk = 0.0246914 k( 22) = ( 0.1111111 0.3849002 0.0000000), wk = 0.0246914 k( 23) = ( 0.1111111 0.4490502 0.0000000), wk = 0.0246914 k( 24) = ( 0.1111111 -0.6415003 0.0000000), wk = 0.0246914 k( 25) = ( 0.1111111 -0.5773503 0.0000000), wk = 0.0246914 k( 26) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0246914 k( 27) = ( 0.1666667 0.3528252 0.0000000), wk = 0.0246914 k( 28) = ( 0.1666667 0.4169752 0.0000000), wk = 0.0246914 k( 29) = ( 0.1666667 -0.6735753 0.0000000), wk = 0.0246914 k( 30) = ( 0.1666667 -0.6094253 0.0000000), wk = 0.0246914 k( 31) = ( 0.2222222 0.3849002 0.0000000), wk = 0.0246914 k( 32) = ( 0.2222222 -0.7056503 0.0000000), wk = 0.0246914 k( 33) = ( 0.2222222 -0.6415003 0.0000000), wk = 0.0246914 k( 34) = ( 0.2222222 -0.5773503 0.0000000), wk = 0.0246914 k( 35) = ( 0.2777778 -0.6735753 0.0000000), wk = 0.0246914 k( 36) = ( 0.2777778 -0.6094253 0.0000000), wk = 0.0246914 k( 37) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0123457 k( 38) = ( 0.0555556 0.0320750 0.0000000), wk = 0.0123457 k( 39) = ( 0.1111111 0.0641500 0.0000000), wk = 0.0123457 k( 40) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0123457 k( 41) = ( 0.2222222 0.1283001 0.0000000), wk = 0.0123457 k( 42) = ( 0.2777778 0.1603751 0.0000000), wk = 0.0123457 k( 43) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0123457 k( 44) = ( 0.3888889 0.2245251 0.0000000), wk = 0.0123457 k( 45) = ( 0.4444444 0.2566001 0.0000000), wk = 0.0123457 k( 46) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0061728 k( 47) = ( -0.0555556 0.0962250 0.0000000), wk = 0.0123457 k( 48) = ( -0.1111111 0.1283001 0.0000000), wk = 0.0246914 k( 49) = ( 0.1666667 0.0320750 0.0000000), wk = 0.0246914 k( 50) = ( -0.1666667 0.1603751 0.0000000), wk = 0.0246914 k( 51) = ( 0.2222222 0.0641500 0.0000000), wk = 0.0246914 k( 52) = ( -0.2222222 0.1924501 0.0000000), wk = 0.0246914 k( 53) = ( 0.2777778 0.0962250 0.0000000), wk = 0.0246914 k( 54) = ( -0.2777778 0.2245251 0.0000000), wk = 0.0246914 k( 55) = ( 0.3333333 0.1283001 0.0000000), wk = 0.0246914 k( 56) = ( -0.3333333 0.2566001 0.0000000), wk = 0.0246914 k( 57) = ( 0.3888889 0.1603751 0.0000000), wk = 0.0246914 k( 58) = ( -0.3888889 0.2886751 0.0000000), wk = 0.0246914 k( 59) = ( 0.4444444 0.1924501 0.0000000), wk = 0.0246914 k( 60) = ( 0.5555556 -0.2566001 0.0000000), wk = 0.0246914 k( 61) = ( -0.5000000 -0.3528252 0.0000000), wk = 0.0246914 k( 62) = ( -0.1111111 0.1924501 0.0000000), wk = 0.0123457 k( 63) = ( -0.1666667 0.2245251 0.0000000), wk = 0.0246914 k( 64) = ( 0.2777778 0.0320750 0.0000000), wk = 0.0246914 k( 65) = ( -0.2222222 0.2566001 0.0000000), wk = 0.0246914 k( 66) = ( 0.3333333 0.0641500 0.0000000), wk = 0.0246914 k( 67) = ( -0.2777778 0.2886751 0.0000000), wk = 0.0246914 k( 68) = ( 0.3888889 0.0962250 0.0000000), wk = 0.0246914 k( 69) = ( -0.3333333 0.3207502 0.0000000), wk = 0.0246914 k( 70) = ( 0.4444444 0.1283001 0.0000000), wk = 0.0246914 k( 71) = ( 0.6111111 -0.2245251 0.0000000), wk = 0.0246914 k( 72) = ( -0.5000000 -0.4169752 0.0000000), wk = 0.0246914 k( 73) = ( -0.4444444 -0.3849002 0.0000000), wk = 0.0123457 k( 74) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0123457 k( 75) = ( -0.2222222 0.3207502 0.0000000), wk = 0.0246914 k( 76) = ( 0.3888889 0.0320750 0.0000000), wk = 0.0246914 k( 77) = ( -0.2777778 0.3528252 0.0000000), wk = 0.0246914 k( 78) = ( 0.4444444 0.0641500 0.0000000), wk = 0.0246914 k( 79) = ( 0.6666667 -0.1924501 0.0000000), wk = 0.0246914 k( 80) = ( -0.5000000 -0.4811252 0.0000000), wk = 0.0246914 k( 81) = ( 0.6111111 -0.1603751 0.0000000), wk = 0.0246914 k( 82) = ( -0.4444444 -0.4490502 0.0000000), wk = 0.0246914 k( 83) = ( -0.2222222 0.3849002 0.0000000), wk = 0.0123457 k( 84) = ( 0.7222222 -0.1603751 0.0000000), wk = 0.0246914 k( 85) = ( -0.5000000 -0.5452753 0.0000000), wk = 0.0246914 k( 86) = ( 0.6666667 -0.1283001 0.0000000), wk = 0.0246914 k( 87) = ( -0.4444444 -0.5132002 0.0000000), wk = 0.0246914 k( 88) = ( -0.3888889 -0.4811252 0.0000000), wk = 0.0123457 k( 89) = ( 0.7222222 -0.0962250 0.0000000), wk = 0.0123457 k( 90) = ( 0.6666667 -0.0641500 0.0000000), wk = 0.0246914 k( 91) = ( -0.3888889 -0.5452753 0.0000000), wk = 0.0246914 Dense grid: 76031 G-vectors FFT dimensions: ( 24, 24, 360) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 373, 8) NL pseudopotentials 0.09 Mb ( 373, 16) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2381) G-vector shells 0.01 Mb ( 1179) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 373, 32) Each subspace H/S matrix 0.00 Mb ( 8, 8) Each matrix 0.00 Mb ( 16, 8) Arrays for rho mixing 0.84 Mb ( 6912, 8) writing wfc files to a dedicated directory Initial potential from superposition of free atoms Check: negative starting charge= -0.000364 starting charge 7.99992, renormalised to 8.00000 negative rho (up, down): 0.364E-03 0.000E+00 Starting wfc are 8 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 4.1 secs Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 67.3 secs total energy = -36.85270173 Ry Harris-Foulkes estimate = -36.94741171 Ry estimated scf accuracy < 0.15881748 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 4.0 negative rho (up, down): 0.650E-05 0.000E+00 total cpu time spent up to now is 105.3 secs total energy = -36.88320493 Ry Harris-Foulkes estimate = -36.88852788 Ry estimated scf accuracy < 0.00906038 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.13E-04, avg # of iterations = 13.2 negative rho (up, down): 0.679E-05 0.000E+00 total cpu time spent up to now is 159.6 secs total energy = -36.89853553 Ry Harris-Foulkes estimate = -36.90010178 Ry estimated scf accuracy < 0.00621036 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-05, avg # of iterations = 3.0 negative rho (up, down): 0.122E-03 0.000E+00 total cpu time spent up to now is 189.1 secs total energy = -36.89611579 Ry Harris-Foulkes estimate = -36.89859184 Ry estimated scf accuracy < 0.00358928 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.49E-05, avg # of iterations = 6.8 negative rho (up, down): 0.100E-03 0.000E+00 total cpu time spent up to now is 242.9 secs total energy = -36.89721663 Ry Harris-Foulkes estimate = -36.89770843 Ry estimated scf accuracy < 0.00088840 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 5.0 negative rho (up, down): 0.943E-04 0.000E+00 total cpu time spent up to now is 276.1 secs total energy = -36.89723495 Ry Harris-Foulkes estimate = -36.89729513 Ry estimated scf accuracy < 0.00011022 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.38E-06, avg # of iterations = 6.9 negative rho (up, down): 0.962E-04 0.000E+00 total cpu time spent up to now is 340.1 secs total energy = -36.89733630 Ry Harris-Foulkes estimate = -36.89733622 Ry estimated scf accuracy < 0.00000161 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.01E-08, avg # of iterations = 3.2 negative rho (up, down): 0.997E-04 0.000E+00 total cpu time spent up to now is 379.1 secs total energy = -36.89733600 Ry Harris-Foulkes estimate = -36.89733716 Ry estimated scf accuracy < 0.00000175 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 4.0 negative rho (up, down): 0.993E-04 0.000E+00 total cpu time spent up to now is 416.7 secs total energy = -36.89733646 Ry Harris-Foulkes estimate = -36.89733688 Ry estimated scf accuracy < 0.00000106 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 1.1 negative rho (up, down): 0.987E-04 0.000E+00 total cpu time spent up to now is 430.3 secs total energy = -36.89733629 Ry Harris-Foulkes estimate = -36.89733649 Ry estimated scf accuracy < 0.00000039 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-09, avg # of iterations = 2.7 negative rho (up, down): 0.986E-04 0.000E+00 total cpu time spent up to now is 448.4 secs total energy = -36.89733640 Ry Harris-Foulkes estimate = -36.89733640 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 4.5 negative rho (up, down): 0.985E-04 0.000E+00 total cpu time spent up to now is 454.1 secs total energy = -36.89733643 Ry Harris-Foulkes estimate = -36.89733643 Ry estimated scf accuracy < 5.5E-09 Ry iteration # 13 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-11, avg # of iterations = 3.7 negative rho (up, down): 0.985E-04 0.000E+00 total cpu time spent up to now is 459.7 secs total energy = -36.89733643 Ry Harris-Foulkes estimate = -36.89733643 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 14 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 3.2 negative rho (up, down): 0.985E-04 0.000E+00 total cpu time spent up to now is 464.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9611 PWs) bands (ev): -22.7746 -10.8586 -6.2517 -6.2517 0.0110 0.6469 0.7508 0.9710 k = 0.0000 0.0642 0.0000 ( 9593 PWs) bands (ev): -22.7014 -10.7709 -6.5497 -6.4089 0.1106 0.7483 0.8530 1.0737 k = 0.0000 0.1283 0.0000 ( 9577 PWs) bands (ev): -22.4823 -10.5091 -7.3686 -6.8265 0.4092 1.0526 1.1599 1.3799 k = 0.0000 0.1925 0.0000 ( 9564 PWs) bands (ev): -22.1183 -10.0762 -8.5451 -7.3884 0.9069 1.5590 1.6704 1.8868 k = 0.0000 0.2566 0.0000 ( 9558 PWs) bands (ev): -21.6112 -9.9227 -9.4786 -7.9855 1.6028 2.2658 2.3856 2.5988 k = 0.0000 0.3208 0.0000 ( 9504 PWs) bands (ev): -20.9642 -11.3868 -8.7280 -8.5416 2.4951 3.0951 3.3054 3.3511 k = 0.0000 0.3849 0.0000 ( 9466 PWs) bands (ev): -20.1821 -12.8601 -9.0088 -7.8475 1.7380 3.5768 4.3017 4.4284 k = 0.0000 0.4491 0.0000 ( 9450 PWs) bands (ev): -19.2744 -14.2876 -9.3585 -6.8890 0.2545 4.3595 4.9016 5.6068 k = 0.0000 0.5132 0.0000 ( 9462 PWs) bands (ev): -18.2708 -15.6126 -9.5740 -5.9960 -0.9728 4.2710 6.3482 7.1041 k = 0.0000-0.5774 0.0000 ( 9468 PWs) bands (ev): -17.5068 -16.4853 -9.6468 -5.5683 -1.5148 4.2353 7.9115 8.0610 k = 0.0556 0.0962 0.0000 ( 9585 PWs) bands (ev): -22.5553 -10.5962 -7.0811 -6.7236 0.3097 0.9512 1.0573 1.2762 k = 0.0556 0.1604 0.0000 ( 9579 PWs) bands (ev): -22.2637 -10.2487 -8.0259 -7.2672 0.7080 1.3566 1.4662 1.6841 k = 0.0556 0.2245 0.0000 ( 9558 PWs) bands (ev): -21.8282 -9.7332 -9.2609 -7.8900 1.3051 1.9636 2.0791 2.2930 k = 0.0556 0.2887 0.0000 ( 9525 PWs) bands (ev): -21.2511 -10.6555 -9.0580 -8.4937 2.0997 2.7668 2.8965 3.1023 k = 0.0556 0.3528 0.0000 ( 9491 PWs) bands (ev): -20.5364 -12.1091 -9.0208 -8.2394 2.4556 3.0892 3.7984 3.9182 k = 0.0556 0.4170 0.0000 ( 9474 PWs) bands (ev): -19.6909 -13.5515 -9.4376 -7.3108 0.9470 4.2575 4.8158 5.0011 k = 0.0556 0.4811 0.0000 ( 9451 PWs) bands (ev): -18.7299 -14.9286 -9.7245 -6.3553 -0.4295 4.6397 5.6705 6.4006 k = 0.0556-0.6094 0.0000 ( 9455 PWs) bands (ev): -17.7333 -16.1383 -9.8704 -5.6200 -1.3844 4.5726 7.2142 7.9755 k = 0.1111 0.1925 0.0000 ( 9557 PWs) bands (ev): -21.9007 -9.8184 -8.9267 -7.9756 1.2059 1.8628 1.9770 2.1919 k = 0.1111 0.2566 0.0000 ( 9553 PWs) bands (ev): -21.3951 -10.0654 -9.2243 -8.7198 1.9021 2.5696 2.6922 2.9028 k = 0.1111 0.3208 0.0000 ( 9496 PWs) bands (ev): -20.7503 -11.3818 -9.3632 -8.4778 2.7950 2.9953 3.4914 3.6118 k = 0.1111 0.3849 0.0000 ( 9474 PWs) bands (ev): -19.9717 -12.7707 -9.8745 -7.6011 1.5523 3.8812 4.5888 4.7358 k = 0.1111 0.4491 0.0000 ( 9475 PWs) bands (ev): -19.0693 -14.1491 -10.2456 -6.6432 0.1402 5.1432 5.6461 5.8854 k = 0.1111-0.6415 0.0000 ( 9433 PWs) bands (ev): -18.0735 -15.4445 -10.4706 -5.7412 -1.0524 5.5070 6.6357 7.3495 k = 0.1111-0.5774 0.0000 ( 9418 PWs) bands (ev): -17.3190 -16.3011 -10.5460 -5.3008 -1.5927 5.4736 8.1683 8.3355 k = 0.1667 0.2887 0.0000 ( 9507 PWs) bands (ev): -20.8219 -10.9854 -9.6448 -8.5578 2.6967 3.2186 3.3754 3.5099 k = 0.1667 0.3528 0.0000 ( 9476 PWs) bands (ev): -20.1130 -12.0995 -10.4109 -7.7488 1.9248 3.6862 4.3772 4.5317 k = 0.1667 0.4170 0.0000 ( 9474 PWs) bands (ev): -19.2761 -13.3579 -10.9447 -6.8271 0.5944 4.8660 5.5652 5.7573 k = 0.1667-0.6736 0.0000 ( 9448 PWs) bands (ev): -18.3282 -14.6377 -11.2819 -5.8654 -0.6646 6.2210 6.8932 6.9035 k = 0.1667-0.6094 0.0000 ( 9436 PWs) bands (ev): -17.3507 -15.7938 -11.4467 -5.0971 -1.5899 6.7965 7.7670 8.1641 k = 0.2222 0.3849 0.0000 ( 9464 PWs) bands (ev): -19.3456 -12.8988 -11.3843 -6.8901 0.7726 4.7688 5.4556 5.6552 k = 0.2222-0.7057 0.0000 ( 9466 PWs) bands (ev): -18.4601 -13.9020 -12.0445 -5.9402 -0.4006 6.0343 6.6603 6.9836 k = 0.2222-0.6415 0.0000 ( 9441 PWs) bands (ev): -17.4896 -15.0200 -12.3851 -5.0062 -1.4764 7.4574 7.6708 8.3524 k = 0.2222-0.5774 0.0000 ( 9462 PWs) bands (ev): -16.7567 -15.8144 -12.4897 -4.5036 -2.0280 7.9450 8.2817 8.8847 k = 0.2778-0.6736 0.0000 ( 9466 PWs) bands (ev): -17.5447 -14.5300 -12.9290 -4.9837 -1.4122 7.3648 7.4759 8.4143 k = 0.2778-0.6094 0.0000 ( 9476 PWs) bands (ev): -16.6057 -15.3475 -13.3613 -4.1025 -2.3159 7.5659 8.7762 9.6148 k = 0.3333-0.5774 0.0000 ( 9480 PWs) bands (ev): -15.8238 -15.8238 -13.8119 -3.1950 -3.1950 7.4201 9.7195 9.7195 k = 0.0556 0.0321 0.0000 ( 9593 PWs) bands (ev): -22.7014 -10.7709 -6.5497 -6.4089 0.1106 0.7483 0.8530 1.0733 k = 0.1111 0.0642 0.0000 ( 9577 PWs) bands (ev): -22.4823 -10.5091 -7.3686 -6.8265 0.4092 1.0526 1.1595 1.3780 k = 0.1667 0.0962 0.0000 ( 9564 PWs) bands (ev): -22.1183 -10.0762 -8.5451 -7.3884 0.9069 1.5590 1.6704 1.8866 k = 0.2222 0.1283 0.0000 ( 9558 PWs) bands (ev): -21.6112 -9.9227 -9.4786 -7.9855 1.6028 2.2658 2.3856 2.5972 k = 0.2778 0.1604 0.0000 ( 9504 PWs) bands (ev): -20.9642 -11.3868 -8.7280 -8.5416 2.4951 3.0952 3.3053 3.3516 k = 0.3333 0.1925 0.0000 ( 9466 PWs) bands (ev): -20.1821 -12.8601 -9.0089 -7.8475 1.7380 3.5768 4.3016 4.4277 k = 0.3889 0.2245 0.0000 ( 9450 PWs) bands (ev): -19.2744 -14.2876 -9.3585 -6.8890 0.2545 4.3595 4.9016 5.6076 k = 0.4444 0.2566 0.0000 ( 9462 PWs) bands (ev): -18.2708 -15.6126 -9.5740 -5.9960 -0.9727 4.2710 6.3482 7.1043 k =-0.5000-0.2887 0.0000 ( 9468 PWs) bands (ev): -17.5068 -16.4853 -9.6468 -5.5683 -1.5148 4.2352 7.9115 8.0610 k =-0.0556 0.0962 0.0000 ( 9585 PWs) bands (ev): -22.5553 -10.5962 -7.0811 -6.7236 0.3097 0.9512 1.0574 1.2765 k =-0.1111 0.1283 0.0000 ( 9579 PWs) bands (ev): -22.2637 -10.2487 -8.0259 -7.2672 0.7080 1.3566 1.4660 1.6832 k = 0.1667 0.0321 0.0000 ( 9579 PWs) bands (ev): -22.2637 -10.2487 -8.0259 -7.2672 0.7080 1.3566 1.4660 1.6831 k =-0.1667 0.1604 0.0000 ( 9558 PWs) bands (ev): -21.8282 -9.7332 -9.2609 -7.8900 1.3051 1.9636 2.0791 2.2930 k = 0.2222 0.0642 0.0000 ( 9558 PWs) bands (ev): -21.8282 -9.7332 -9.2609 -7.8900 1.3051 1.9636 2.0791 2.2930 k =-0.2222 0.1925 0.0000 ( 9525 PWs) bands (ev): -21.2511 -10.6555 -9.0580 -8.4937 2.0997 2.7668 2.8965 3.1030 k = 0.2778 0.0962 0.0000 ( 9525 PWs) bands (ev): -21.2511 -10.6555 -9.0580 -8.4937 2.0997 2.7667 2.8965 3.1034 k =-0.2778 0.2245 0.0000 ( 9491 PWs) bands (ev): -20.5364 -12.1091 -9.0208 -8.2394 2.4556 3.0892 3.7984 3.9185 k = 0.3333 0.1283 0.0000 ( 9491 PWs) bands (ev): -20.5364 -12.1090 -9.0208 -8.2394 2.4556 3.0892 3.7984 3.9186 k =-0.3333 0.2566 0.0000 ( 9474 PWs) bands (ev): -19.6909 -13.5515 -9.4376 -7.3108 0.9470 4.2575 4.8158 5.0008 k = 0.3889 0.1604 0.0000 ( 9474 PWs) bands (ev): -19.6909 -13.5515 -9.4376 -7.3108 0.9470 4.2575 4.8158 5.0006 k =-0.3889 0.2887 0.0000 ( 9451 PWs) bands (ev): -18.7299 -14.9286 -9.7245 -6.3553 -0.4295 4.6397 5.6705 6.4008 k = 0.4444 0.1925 0.0000 ( 9451 PWs) bands (ev): -18.7299 -14.9286 -9.7245 -6.3553 -0.4295 4.6397 5.6705 6.4010 k = 0.5556-0.2566 0.0000 ( 9455 PWs) bands (ev): -17.7333 -16.1383 -9.8704 -5.6200 -1.3844 4.5726 7.2142 7.9755 k =-0.5000-0.3528 0.0000 ( 9455 PWs) bands (ev): -17.7333 -16.1383 -9.8704 -5.6200 -1.3844 4.5726 7.2142 7.9753 k =-0.1111 0.1925 0.0000 ( 9557 PWs) bands (ev): -21.9007 -9.8184 -8.9267 -7.9756 1.2059 1.8627 1.9769 2.1915 k =-0.1667 0.2245 0.0000 ( 9553 PWs) bands (ev): -21.3951 -10.0655 -9.2243 -8.7198 1.9021 2.5697 2.6927 2.9060 k = 0.2778 0.0321 0.0000 ( 9553 PWs) bands (ev): -21.3951 -10.0654 -9.2243 -8.7198 1.9021 2.5696 2.6922 2.9029 k =-0.2222 0.2566 0.0000 ( 9496 PWs) bands (ev): -20.7503 -11.3818 -9.3632 -8.4778 2.7950 2.9953 3.4912 3.6119 k = 0.3333 0.0642 0.0000 ( 9496 PWs) bands (ev): -20.7503 -11.3818 -9.3632 -8.4778 2.7950 2.9953 3.4913 3.6119 k =-0.2778 0.2887 0.0000 ( 9474 PWs) bands (ev): -19.9717 -12.7707 -9.8745 -7.6011 1.5523 3.8812 4.5887 4.7358 k = 0.3889 0.0962 0.0000 ( 9474 PWs) bands (ev): -19.9717 -12.7707 -9.8746 -7.6011 1.5523 3.8812 4.5890 4.7358 k =-0.3333 0.3208 0.0000 ( 9475 PWs) bands (ev): -19.0693 -14.1491 -10.2456 -6.6432 0.1402 5.1432 5.6467 5.8849 k = 0.4444 0.1283 0.0000 ( 9475 PWs) bands (ev): -19.0693 -14.1491 -10.2456 -6.6432 0.1402 5.1432 5.6461 5.8848 k = 0.6111-0.2245 0.0000 ( 9433 PWs) bands (ev): -18.0735 -15.4445 -10.4706 -5.7412 -1.0524 5.5070 6.6357 7.3502 k =-0.5000-0.4170 0.0000 ( 9433 PWs) bands (ev): -18.0735 -15.4445 -10.4706 -5.7412 -1.0524 5.5070 6.6357 7.3506 k =-0.4444-0.3849 0.0000 ( 9418 PWs) bands (ev): -17.3190 -16.3011 -10.5460 -5.3008 -1.5927 5.4736 8.1683 8.3355 k =-0.1667 0.2887 0.0000 ( 9507 PWs) bands (ev): -20.8219 -10.9854 -9.6448 -8.5578 2.6967 3.2185 3.3758 3.5096 k =-0.2222 0.3208 0.0000 ( 9476 PWs) bands (ev): -20.1130 -12.0995 -10.4109 -7.7488 1.9248 3.6862 4.3775 4.5316 k = 0.3889 0.0321 0.0000 ( 9476 PWs) bands (ev): -20.1130 -12.0995 -10.4109 -7.7488 1.9248 3.6862 4.3772 4.5315 k =-0.2778 0.3528 0.0000 ( 9474 PWs) bands (ev): -19.2761 -13.3579 -10.9447 -6.8271 0.5944 4.8660 5.5653 5.7576 k = 0.4444 0.0642 0.0000 ( 9474 PWs) bands (ev): -19.2761 -13.3579 -10.9447 -6.8271 0.5944 4.8660 5.5654 5.7574 k = 0.6667-0.1925 0.0000 ( 9448 PWs) bands (ev): -18.3282 -14.6377 -11.2819 -5.8654 -0.6646 6.2210 6.8930 6.9030 k =-0.5000-0.4811 0.0000 ( 9448 PWs) bands (ev): -18.3282 -14.6377 -11.2819 -5.8654 -0.6646 6.2210 6.8930 6.9030 k = 0.6111-0.1604 0.0000 ( 9436 PWs) bands (ev): -17.3507 -15.7938 -11.4467 -5.0971 -1.5899 6.7965 7.7670 8.1641 k =-0.4444-0.4491 0.0000 ( 9436 PWs) bands (ev): -17.3507 -15.7938 -11.4467 -5.0971 -1.5899 6.7965 7.7670 8.1641 k =-0.2222 0.3849 0.0000 ( 9464 PWs) bands (ev): -19.3456 -12.8989 -11.3843 -6.8901 0.7726 4.7688 5.4554 5.6556 k = 0.7222-0.1604 0.0000 ( 9466 PWs) bands (ev): -18.4601 -13.9020 -12.0445 -5.9402 -0.4006 6.0343 6.6603 6.9836 k =-0.5000-0.5453 0.0000 ( 9466 PWs) bands (ev): -18.4601 -13.9020 -12.0445 -5.9402 -0.4006 6.0343 6.6603 6.9843 k = 0.6667-0.1283 0.0000 ( 9441 PWs) bands (ev): -17.4896 -15.0200 -12.3851 -5.0062 -1.4765 7.4574 7.6708 8.3522 k =-0.4444-0.5132 0.0000 ( 9441 PWs) bands (ev): -17.4896 -15.0200 -12.3851 -5.0062 -1.4764 7.4574 7.6708 8.3522 k =-0.3889-0.4811 0.0000 ( 9462 PWs) bands (ev): -16.7567 -15.8144 -12.4897 -4.5037 -2.0280 7.9450 8.2817 8.8847 k = 0.7222-0.0962 0.0000 ( 9466 PWs) bands (ev): -17.5447 -14.5301 -12.9289 -4.9837 -1.4122 7.3648 7.4759 8.4130 k = 0.6667-0.0642 0.0000 ( 9476 PWs) bands (ev): -16.6057 -15.3475 -13.3613 -4.1025 -2.3159 7.5659 8.7762 9.6147 k =-0.3889-0.5453 0.0000 ( 9476 PWs) bands (ev): -16.6057 -15.3475 -13.3613 -4.1026 -2.3159 7.5659 8.7762 9.6147 the Fermi energy is -3.2068 ev ! total energy = -36.89733643 Ry Harris-Foulkes estimate = -36.89733643 Ry estimated scf accuracy < 1.4E-10 Ry total all-electron energy = -152.425540 Ry The total energy is the sum of the following terms: one-electron contribution = -452.97655348 Ry hartree contribution = 227.66102482 Ry xc contribution = -8.29812169 Ry ewald contribution = 210.03248220 Ry Dispersion Correction = -0.00795815 Ry one-center paw contrib. = -13.30743858 Ry smearing contrib. (-TS) = -0.00077156 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.985E-04 0.000E+00 atom 1 type 1 force = 0.00000172 0.00000099 0.00000000 atom 2 type 1 force = -0.00000172 -0.00000099 0.00000000 Total force = 0.000003 Total SCF correction = 0.000001 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... negative rho (up, down): 0.985E-04 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 1.42 0.00001506 0.00000000 0.00000000 2.22 0.00 0.00 0.00000000 0.00001506 0.00000000 0.00 2.22 0.00 0.00000000 0.00000000 -0.00000126 0.00 0.00 -0.19 Writing output data file Graphene10.save init_run : 3.46s CPU 3.66s WALL ( 1 calls) electrons : 403.31s CPU 460.08s WALL ( 1 calls) forces : 0.10s CPU 0.12s WALL ( 1 calls) stress : 0.25s CPU 0.25s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 2.94s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 139.18s CPU 140.88s WALL ( 14 calls) sum_band : 263.08s CPU 264.36s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 15 calls) newd : 0.04s CPU 0.05s WALL ( 15 calls) mix_rho : 0.36s CPU 0.37s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.23s WALL ( 2821 calls) cegterg : 138.69s CPU 139.65s WALL ( 1274 calls) Called by *egterg: h_psi : 116.94s CPU 117.36s WALL ( 7458 calls) s_psi : 0.21s CPU 0.21s WALL ( 7458 calls) g_psi : 0.12s CPU 0.14s WALL ( 6093 calls) cdiaghg : 17.69s CPU 17.75s WALL ( 7367 calls) Called by h_psi: add_vuspsi : 0.20s CPU 0.21s WALL ( 7458 calls) General routines calbec : 1.32s CPU 1.36s WALL ( 8914 calls) fft : 0.13s CPU 0.14s WALL ( 219 calls) fftw : 377.31s CPU 378.44s WALL ( 75362 calls) davcio : 0.14s CPU 1.42s WALL ( 4186 calls) Parallel routines fft_scatter : 369.29s CPU 370.42s WALL ( 75581 calls) PAW routines PAW_pot : 0.20s CPU 0.25s WALL ( 15 calls) PAW_ddot : 0.33s CPU 0.34s WALL ( 346 calls) PAW_symme : 0.00s CPU 0.00s WALL ( 29 calls) PWSCF : 6m48.87s CPU 9m29.69s WALL This run was terminated on: 15:57:28 6Mar2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=