Program PWSCF v.4.1.3 starts ... Today is 29Sep2010 at 16:54:11 Parallel version (MPI) Number of processors in use: 8 R & G space division: proc/pool = 8 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 Waiting for input... Warning: card &IONS ignored Warning: card / ignored Subspace diagonalization in iterative solution of the eigenvalue problem: a parallel distributed memory algorithm will be used, eigenstates matrixes will be distributed block like on ortho sub-group = 2* 2 procs Planes per process (thick) : nr3 =108 npp = 14 ncplane = 729 Planes per process (smooth): nr3s= 72 npps= 9 ncplanes= 324 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 14 55 3833 9 22 960 8 196 2 14 55 3839 9 21 953 8 196 3 14 54 3830 9 21 953 7 189 4 14 55 3843 9 21 951 7 189 5 13 55 3831 9 21 957 7 189 6 13 55 3837 9 21 961 7 191 7 13 55 3837 9 21 967 9 195 8 13 55 3837 9 21 959 8 194 tot 108 439 30687 72 169 7661 61 1539 bravais-lattice index = 4 lattice parameter (a_0) = 4.6257 a.u. unit-cell volume = 350.1730 (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 = 30.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 4.625691 celldm(2)= 0.000000 celldm(3)= 4.085284 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.085284 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.244781 ) PseudoPot. # 1 for C read from file C.pz-van_ak.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) 24 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 0.0000000 0.5773503 2.0426422 ) 2 C tau( 2) = ( 0.5000000 0.2886751 2.0426422 ) number of k points= 19 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0833333 k( 3) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0833333 k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0833333 k( 6) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0416667 k( 8) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0833333 k( 9) = ( 0.0833333 0.2405626 0.0000000), wk = 0.1666667 k( 10) = ( 0.0833333 0.3367877 0.0000000), wk = 0.1666667 k( 11) = ( 0.0833333 0.4330127 0.0000000), wk = 0.1666667 k( 12) = ( 0.0833333 0.5292377 0.0000000), wk = 0.1666667 k( 13) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0833333 k( 14) = ( 0.1666667 0.3849002 0.0000000), wk = 0.1666667 k( 15) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1666667 k( 16) = ( 0.1666667 0.5773503 0.0000000), wk = 0.0833333 k( 17) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0833333 k( 18) = ( 0.2500000 0.5292377 0.0000000), wk = 0.1666667 k( 19) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0277778 G cutoff = 162.5978 ( 30687 G-vectors) FFT grid: ( 27, 27,108) G cutoff = 65.0391 ( 7661 G-vectors) smooth grid: ( 18, 18, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 135, 4) NL pseudopotentials 0.03 Mb ( 135, 16) Each V/rho on FFT grid 0.16 Mb ( 10206) Each G-vector array 0.03 Mb ( 3833) G-vector shells 0.01 Mb ( 1354) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 135, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) Arrays for rho mixing 1.25 Mb ( 10206, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000228 starting charge 7.99993, renormalised to 8.00000 negative rho (up, down): 0.228E-03 0.000E+00 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.22 secs per-process dynamical memory: 5.2 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.762E-04 0.000E+00 total cpu time spent up to now is 0.45 secs total energy = -22.81084857 Ry Harris-Foulkes estimate = -22.95606146 Ry estimated scf accuracy < 0.22423197 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.0 negative rho (up, down): 0.229E-03 0.000E+00 total cpu time spent up to now is 0.69 secs total energy = -22.84926821 Ry Harris-Foulkes estimate = -22.85019368 Ry estimated scf accuracy < 0.00303073 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-05, avg # of iterations = 2.2 negative rho (up, down): 0.292E-03 0.000E+00 total cpu time spent up to now is 0.92 secs total energy = -22.84965158 Ry Harris-Foulkes estimate = -22.84966928 Ry estimated scf accuracy < 0.00015236 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 2.3 negative rho (up, down): 0.307E-03 0.000E+00 total cpu time spent up to now is 1.13 secs total energy = -22.84967173 Ry Harris-Foulkes estimate = -22.84967170 Ry estimated scf accuracy < 0.00000064 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-09, avg # of iterations = 3.1 negative rho (up, down): 0.312E-03 0.000E+00 total cpu time spent up to now is 1.42 secs total energy = -22.84967269 Ry Harris-Foulkes estimate = -22.84967271 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-10, avg # of iterations = 2.1 negative rho (up, down): 0.313E-03 0.000E+00 total cpu time spent up to now is 1.63 secs total energy = -22.84967270 Ry Harris-Foulkes estimate = -22.84967270 Ry estimated scf accuracy < 9.3E-10 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 2.2 negative rho (up, down): 0.314E-03 0.000E+00 total cpu time spent up to now is 1.85 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 939 PWs) bands (ev): -20.1604 -8.4397 -3.6909 -3.6909 k = 0.0000 0.0962 0.0000 ( 941 PWs) bands (ev): -19.9953 -8.2396 -4.3333 -4.0370 k = 0.0000 0.1925 0.0000 ( 947 PWs) bands (ev): -19.5020 -7.6444 -5.9586 -4.8465 k = 0.0000 0.2887 0.0000 ( 967 PWs) bands (ev): -18.6859 -8.0532 -6.6734 -5.7434 k = 0.0000 0.3849 0.0000 ( 967 PWs) bands (ev): -17.5579 -10.2618 -6.4902 -5.3759 k = 0.0000 0.4811 0.0000 ( 981 PWs) bands (ev): -16.1435 -12.3793 -6.9717 -3.9145 k = 0.0000-0.5774 0.0000 ( 966 PWs) bands (ev): -14.7939 -13.9712 -7.1368 -3.0385 k = 0.0833 0.1443 0.0000 ( 942 PWs) bands (ev): -19.6661 -7.8419 -5.3535 -4.7297 k = 0.0833 0.2406 0.0000 ( 964 PWs) bands (ev): -19.0115 -7.0576 -7.0537 -5.7458 k = 0.0833 0.3368 0.0000 ( 975 PWs) bands (ev): -18.0395 -9.1297 -6.6435 -5.9170 k = 0.0833 0.4330 0.0000 ( 983 PWs) bands (ev): -16.7668 -11.2644 -7.2861 -4.5036 k = 0.0833 0.5292 0.0000 ( 983 PWs) bands (ev): -15.2514 -13.2420 -7.6186 -3.1534 k = 0.1667 0.2887 0.0000 ( 972 PWs) bands (ev): -18.2010 -8.3615 -7.1382 -6.1000 k = 0.1667 0.3849 0.0000 ( 984 PWs) bands (ev): -17.0837 -10.0956 -8.2008 -4.8182 k = 0.1667 0.4811 0.0000 ( 983 PWs) bands (ev): -15.6894 -12.0328 -8.7716 -3.3539 k = 0.1667 0.5774 0.0000 ( 972 PWs) bands (ev): -14.3785 -13.5469 -8.9549 -2.4309 k = 0.2500 0.4330 0.0000 ( 982 PWs) bands (ev): -15.8419 -11.0953 -9.7321 -3.4432 k = 0.2500 0.5292 0.0000 ( 983 PWs) bands (ev): -14.3874 -12.5536 -10.4350 -2.0208 k = 0.3333 0.5774 0.0000 ( 966 PWs) bands (ev): -13.1364 -13.1364 -11.4233 -0.6378 ! total energy = -22.84967270 Ry Harris-Foulkes estimate = -22.84967270 Ry estimated scf accuracy < 1.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -92.17344788 Ry hartree contribution = 47.74915808 Ry xc contribution = -6.95616984 Ry ewald contribution = 28.53078694 Ry convergence has been achieved in 7 iterations Writing output data file 12.save PWSCF : 1.91s CPU time, 2.17s wall time init_run : 0.19s CPU electrons : 1.62s CPU Called by init_run: wfcinit : 0.07s CPU potinit : 0.04s CPU Called by electrons: c_bands : 1.15s CPU ( 7 calls, 0.164 s avg) sum_band : 0.30s CPU ( 7 calls, 0.043 s avg) v_of_rho : 0.03s CPU ( 8 calls, 0.004 s avg) newd : 0.09s CPU ( 8 calls, 0.011 s avg) mix_rho : 0.02s CPU ( 7 calls, 0.003 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 285 calls, 0.000 s avg) cegterg : 1.14s CPU ( 133 calls, 0.009 s avg) Called by *egterg: h_psi : 0.68s CPU ( 451 calls, 0.002 s avg) s_psi : 0.00s CPU ( 451 calls, 0.000 s avg) g_psi : 0.00s CPU ( 299 calls, 0.000 s avg) cdiaghg : 0.36s CPU ( 432 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 451 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 584 calls, 0.000 s avg) cft3s : 0.71s CPU ( 3929 calls, 0.000 s avg) interpolate : 0.01s CPU ( 15 calls, 0.001 s avg) davcio : 0.00s CPU ( 418 calls, 0.000 s avg) Parallel routines fft_scatter : 0.13s CPU ( 3929 calls, 0.000 s avg) Application 2597184 resources: utime 0, stime 0