Program PWSCF v.4.0.2 starts ... Today is 30Aug2009 at 23:37: 4 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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 bravais-lattice index = 2 lattice parameter (a_0) = 6.7463 a.u. unit-cell volume = 76.7610 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 120.0000 Ry charge density cutoff = 480.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 6.746320 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file C.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential C 4.00 12.00000 C ( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 60 cart. coord. in units 2pi/a_0 k( 1) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0078125 k( 2) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0234375 k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0234375 k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0234375 k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0234375 k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0234375 k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0234375 k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0234375 k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0234375 k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0468750 k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0468750 k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0468750 k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0468750 k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0468750 k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0468750 k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0234375 k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0468750 k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0468750 k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0468750 k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0468750 k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0468750 k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0234375 k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0468750 k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0468750 k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0468750 k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0468750 k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0234375 k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0468750 k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0468750 k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0234375 k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0468750 k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0234375 k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0078125 k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0234375 k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0234375 k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0234375 k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0234375 k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0234375 k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0234375 k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0468750 k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0468750 k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0468750 k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0468750 k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0234375 k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0468750 k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0468750 k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0468750 k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0234375 k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0468750 k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0234375 k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0078125 k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0234375 k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0234375 k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0234375 k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0234375 k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0468750 k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0468750 k( 58) = ( -0.3125000 -1.1875000 0.3125000), wk = 0.0234375 k( 59) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0078125 k( 60) = ( 0.4375000 -0.4375000 1.3125000), wk = 0.0234375 G cutoff = 553.3697 ( 13635 G-vectors) FFT grid: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 1726, 4) NL pseudopotentials 0.05 Mb ( 1726, 2) Each V/rho on FFT grid 0.71 Mb ( 46656) Each G-vector array 0.10 Mb ( 13635) G-vector shells 0.00 Mb ( 186) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 1726, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 2, 4) Arrays for rho mixing 5.70 Mb ( 46656, 8) Initial potential from superposition of free atoms starting charge 7.99994, renormalised to 8.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 1.60 secs per-process dynamical memory: 7.4 Mb Self-consistent Calculation iteration # 1 ecut= 120.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.21 secs total energy = -22.78720738 Ry Harris-Foulkes estimate = -22.85565896 Ry estimated scf accuracy < 0.13043876 Ry iteration # 2 ecut= 120.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 2.0 total cpu time spent up to now is 6.41 secs total energy = -22.80056589 Ry Harris-Foulkes estimate = -22.80094772 Ry estimated scf accuracy < 0.00164478 Ry iteration # 3 ecut= 120.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 2.0 total cpu time spent up to now is 8.75 secs total energy = -22.80092226 Ry Harris-Foulkes estimate = -22.80093026 Ry estimated scf accuracy < 0.00006590 Ry iteration # 4 ecut= 120.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-07, avg # of iterations = 2.8 total cpu time spent up to now is 11.55 secs total energy = -22.80094339 Ry Harris-Foulkes estimate = -22.80094462 Ry estimated scf accuracy < 0.00000236 Ry iteration # 5 ecut= 120.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 2.3 total cpu time spent up to now is 14.04 secs End of self-consistent calculation k =-0.0625 0.0625 0.0625 ( 1717 PWs) bands (ev): -8.0092 12.3622 12.9040 12.9040 k =-0.1875 0.1875-0.0625 ( 1726 PWs) bands (ev): -7.4409 10.0107 11.3057 12.5759 k =-0.3125 0.3125-0.1875 ( 1695 PWs) bands (ev): -6.0359 5.8827 10.2883 11.4886 k =-0.4375 0.4375-0.3125 ( 1695 PWs) bands (ev): -3.8705 1.9354 9.8037 10.5495 k = 0.4375-0.4375 0.5625 ( 1711 PWs) bands (ev): -2.3475 -0.0523 9.9089 10.0729 k = 0.3125-0.3125 0.4375 ( 1699 PWs) bands (ev): -4.6641 3.1843 10.1672 10.5536 k = 0.1875-0.1875 0.3125 ( 1706 PWs) bands (ev): -6.5947 7.2756 10.8486 11.5891 k = 0.0625-0.0625 0.1875 ( 1720 PWs) bands (ev): -7.7246 11.2428 11.9709 12.5592 k =-0.0625 0.3125 0.0625 ( 1715 PWs) bands (ev): -7.1576 9.9306 10.7302 11.5197 k =-0.1875 0.4375-0.0625 ( 1703 PWs) bands (ev): -6.0341 7.4174 8.9862 10.6780 k =-0.3125 0.5625-0.1875 ( 1707 PWs) bands (ev): -4.1193 3.5874 8.3632 9.5507 k = 0.5625-0.3125 0.6875 ( 1708 PWs) bands (ev): -1.8453 0.4647 7.9695 9.1377 k = 0.4375-0.1875 0.5625 ( 1704 PWs) bands (ev): -3.3382 2.4012 7.6784 9.8175 k = 0.3125-0.0625 0.4375 ( 1701 PWs) bands (ev): -5.4803 6.1628 7.9932 10.9945 k = 0.1875 0.0625 0.3125 ( 1712 PWs) bands (ev): -6.8757 8.6834 10.1568 11.9321 k =-0.0625 0.5625 0.0625 ( 1707 PWs) bands (ev): -5.1983 7.2709 8.4882 8.5523 k =-0.1875 0.6875-0.0625 ( 1698 PWs) bands (ev): -3.5639 5.0444 6.8934 7.7681 k = 0.6875-0.1875 0.8125 ( 1705 PWs) bands (ev): -1.3162 2.1718 5.4167 7.6637 k = 0.5625-0.0625 0.6875 ( 1707 PWs) bands (ev): -1.3726 2.3309 4.5073 8.4527 k = 0.4375 0.0625 0.5625 ( 1703 PWs) bands (ev): -3.5880 3.9910 6.0254 9.7469 k = 0.3125 0.1875 0.4375 ( 1698 PWs) bands (ev): -5.2062 4.6344 9.3496 10.8097 k =-0.0625 0.8125 0.0625 ( 1713 PWs) bands (ev): -2.2199 3.5994 6.7347 7.1252 k = 0.8125-0.0625 0.9375 ( 1702 PWs) bands (ev): -0.2007 1.6869 5.5838 6.6635 k = 0.6875 0.0625 0.8125 ( 1703 PWs) bands (ev): 0.1067 1.6982 3.9870 7.3694 k = 0.5625 0.1875 0.6875 ( 1714 PWs) bands (ev): -1.3581 0.9704 6.2783 8.6729 k = 0.4375 0.3125 0.5625 ( 1708 PWs) bands (ev): -2.8717 0.9678 9.1183 9.9254 k =-0.0625-0.9375 0.0625 ( 1700 PWs) bands (ev): -0.4086 1.5576 6.4178 6.8453 k =-0.1875-0.8125-0.0625 ( 1700 PWs) bands (ev): -1.9748 3.5211 6.0154 6.9950 k =-0.3125-0.6875-0.1875 ( 1703 PWs) bands (ev): -2.8017 2.7686 7.1036 8.3316 k =-0.0625-0.6875 0.0625 ( 1698 PWs) bands (ev): -3.8272 5.5831 7.4062 7.6782 k =-0.1875-0.5625-0.0625 ( 1696 PWs) bands (ev): -4.9252 6.2452 7.9128 9.1349 k =-0.0625-0.4375 0.0625 ( 1713 PWs) bands (ev): -6.3128 8.6227 9.5251 10.0771 k =-0.1875 0.1875 0.1875 ( 1717 PWs) bands (ev): -7.1580 8.6528 11.8743 11.8743 k =-0.3125 0.3125 0.0625 ( 1716 PWs) bands (ev): -6.3146 7.3797 9.0954 11.8377 k =-0.4375 0.4375-0.0625 ( 1709 PWs) bands (ev): -4.6596 4.9969 6.9552 10.7135 k = 0.4375-0.4375 0.8125 ( 1714 PWs) bands (ev): -2.3601 1.4685 6.9546 9.5484 k = 0.3125-0.3125 0.6875 ( 1703 PWs) bands (ev): -2.3478 1.4307 7.6774 8.8657 k = 0.1875-0.1875 0.5625 ( 1701 PWs) bands (ev): -4.6543 4.9271 8.8502 8.9027 k =-0.1875 0.4375 0.1875 ( 1703 PWs) bands (ev): -5.7568 6.0166 9.7912 10.5005 k =-0.3125 0.5625 0.0625 ( 1702 PWs) bands (ev): -4.3842 5.0897 6.9944 9.5858 k = 0.5625-0.3125 0.9375 ( 1706 PWs) bands (ev): -2.2967 3.1750 5.2723 8.2690 k = 0.4375-0.1875 0.8125 ( 1702 PWs) bands (ev): -0.8582 1.3913 5.6045 7.4777 k = 0.3125-0.0625 0.6875 ( 1701 PWs) bands (ev): -3.0460 4.1457 6.1288 7.9704 k =-0.1875 0.6875 0.1875 ( 1702 PWs) bands (ev): -3.3052 3.9945 7.0901 8.1008 k = 0.6875-0.1875 1.0625 ( 1699 PWs) bands (ev): -1.5021 3.1705 5.3326 6.6713 k = 0.5625-0.0625 0.9375 ( 1703 PWs) bands (ev): 0.5438 1.8692 4.3236 5.5800 k = 0.4375 0.0625 0.8125 ( 1697 PWs) bands (ev): -0.8542 2.5214 4.7120 6.6758 k =-0.1875-1.0625 0.1875 ( 1700 PWs) bands (ev): -0.0427 1.7241 4.5272 7.3201 k =-0.3125-0.9375 0.0625 ( 1696 PWs) bands (ev): 0.1697 1.8475 4.7586 6.0943 k =-0.1875-0.8125 0.1875 ( 1697 PWs) bands (ev): -1.7425 3.0556 5.4384 7.5835 k =-0.3125 0.3125 0.3125 ( 1691 PWs) bands (ev): -5.4826 4.4445 10.8854 10.8854 k =-0.4375 0.4375 0.1875 ( 1702 PWs) bands (ev): -4.3927 3.4070 8.5315 10.6661 k = 0.4375-0.4375 1.0625 ( 1712 PWs) bands (ev): -2.5635 3.0492 5.1635 9.4165 k = 0.3125-0.3125 0.9375 ( 1704 PWs) bands (ev): -0.4356 1.7718 3.9958 8.2170 k =-0.3125 0.5625 0.3125 ( 1702 PWs) bands (ev): -3.6014 2.1599 9.3754 9.4623 k = 0.5625-0.3125 1.1875 ( 1710 PWs) bands (ev): -2.0975 1.6791 6.7944 8.5380 k = 0.4375-0.1875 1.0625 ( 1699 PWs) bands (ev): -0.1869 1.9082 4.1608 7.0255 k =-0.3125-1.1875 0.3125 ( 1702 PWs) bands (ev): -1.0957 1.1589 5.7717 8.4386 k =-0.4375 0.4375 0.4375 ( 1691 PWs) bands (ev): -3.1329 0.7174 10.3460 10.3460 k = 0.4375-0.4375 1.3125 ( 1713 PWs) bands (ev): -2.0977 0.2129 8.6546 9.7848 ! total energy = -22.80094408 Ry Harris-Foulkes estimate = -22.80094408 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = 7.92171905 Ry hartree contribution = 1.88003957 Ry xc contribution = -7.05135954 Ry ewald contribution = -25.55134316 Ry convergence has been achieved in 5 iterations entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -164.87 -0.00112074 0.00000000 0.00000000 -164.87 0.00 0.00 0.00000000 -0.00112074 0.00000000 0.00 -164.87 0.00 0.00000000 0.00000000 -0.00112074 0.00 0.00 -164.87 Writing output data file pwscf.save PWSCF : 14.47s CPU time, 15.56s wall time init_run : 1.57s CPU electrons : 12.44s CPU stress : 0.10s CPU Called by init_run: wfcinit : 1.43s CPU potinit : 0.02s CPU Called by electrons: c_bands : 10.47s CPU ( 5 calls, 2.094 s avg) sum_band : 1.86s CPU ( 5 calls, 0.372 s avg) v_of_rho : 0.08s CPU ( 6 calls, 0.014 s avg) mix_rho : 0.02s CPU ( 5 calls, 0.004 s avg) Called by c_bands: init_us_2 : 0.15s CPU ( 720 calls, 0.000 s avg) cegterg : 10.38s CPU ( 300 calls, 0.035 s avg) Called by *egterg: h_psi : 10.38s CPU ( 1028 calls, 0.010 s avg) g_psi : 0.11s CPU ( 668 calls, 0.000 s avg) cdiaghg : 0.11s CPU ( 968 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.16s CPU ( 1028 calls, 0.000 s avg) General routines calbec : 0.10s CPU ( 1088 calls, 0.000 s avg) cft3 : 0.04s CPU ( 21 calls, 0.002 s avg) cft3s : 10.52s CPU ( 8928 calls, 0.001 s avg) davcio : 0.00s CPU ( 1020 calls, 0.000 s avg)