Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:38:30 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... file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized bravais-lattice index = 2 lattice parameter (a_0) = 6.7300 a.u. unit-cell volume = 76.2053 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 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)= 6.730000 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 Cu read from file Cu.pz-d-rrkjus.UPF Pseudo is Ultrasoft, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 3 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.55000 Cu( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 8 gaussian broad. (Ry)= 0.0200 ngauss = -1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000 k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000 k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000 k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500 k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000 G cutoff = 229.4565 ( 3695 G-vectors) FFT grid: ( 24, 24, 24) G cutoff = 114.7283 ( 1243 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 169, 10) NL pseudopotentials 0.03 Mb ( 169, 13) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3695) G-vector shells 0.00 Mb ( 79) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 10, 10) Each matrix 0.00 Mb ( 13, 10) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 10.99968, renormalised to 11.00000 Starting wfc are 6 atomic + 4 random wfc total cpu time spent up to now is 0.41 secs per-process dynamical memory: 5.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 0.50 secs total energy = -87.73383525 Ry Harris-Foulkes estimate = -87.88894098 Ry estimated scf accuracy < 0.21043854 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 CG style diagonalization ethr = 1.91E-03, avg # of iterations = 3.5 total cpu time spent up to now is 0.57 secs total energy = -87.80512523 Ry Harris-Foulkes estimate = -87.87701722 Ry estimated scf accuracy < 0.14002542 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 CG style diagonalization ethr = 1.27E-03, avg # of iterations = 3.1 total cpu time spent up to now is 0.64 secs total energy = -87.83048558 Ry Harris-Foulkes estimate = -87.83054982 Ry estimated scf accuracy < 0.00013913 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 CG style diagonalization ethr = 1.26E-06, avg # of iterations = 5.7 total cpu time spent up to now is 0.74 secs total energy = -87.83068764 Ry Harris-Foulkes estimate = -87.83070438 Ry estimated scf accuracy < 0.00003556 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 CG style diagonalization ethr = 3.23E-07, avg # of iterations = 3.0 52 2.000000 -2.000000 -2.000000 0.688717E-02 -0.944984E-18 53 2.000000 2.000000 -2.000000 0.688717E-02 -0.481648E-18 54 -2.000000 -2.000000 -2.000000 0.688717E-02 -0.176559E-18 55 2.000000 -2.000000 2.000000 0.688717E-02 -0.256996E-18 56 -2.000000 2.000000 -2.000000 0.688717E-02 0.513992E-18 57 2.000000 2.000000 2.000000 0.688717E-02 0.674364E-18 58 -2.000000 -2.000000 2.000000 0.688717E-02 0.329433E-18 59 -2.000000 2.000000 2.000000 0.688717E-02 0.778298E-18 total cpu time spent up to now is 0.81 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): 4.9885 11.1832 11.1832 11.1832 12.0727 12.0727 38.8576 41.0125 41.0126 41.0127 k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev): 7.1529 10.9366 11.3536 11.3536 12.1644 12.1644 27.5230 38.3696 38.3696 38.4664 k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev): 9.1001 11.1500 11.1500 12.6864 12.6864 13.4640 18.6309 37.0231 37.6062 37.6062 k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev): 7.7918 10.4179 11.6175 11.9007 11.9007 12.3673 32.3362 32.3362 33.7584 34.5384 k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev): 9.7543 10.3151 11.2490 11.8770 12.7300 15.5203 21.5943 27.6700 31.2983 35.1288 k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev): 9.6191 10.6612 10.8796 11.7261 12.0730 14.1901 24.5899 26.0210 35.8944 37.3857 k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev): 9.2472 9.6920 12.6677 12.8403 12.8403 16.0620 22.1007 28.1775 28.1775 32.9147 k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev): 10.0161 10.6620 10.6620 12.0402 12.8409 20.9451 20.9451 23.1284 24.0481 44.6517 the Fermi energy is 15.2754 ev ! total energy = -87.83069594 Ry Harris-Foulkes estimate = -87.83069595 Ry estimated scf accuracy < 0.00000013 Ry The total energy is the sum of the following terms: one-electron contribution = -10.22416214 Ry hartree contribution = 18.88100792 Ry xc contribution = -14.05467389 Ry ewald contribution = -82.43214134 Ry smearing contrib. (-TS) = -0.00072648 Ry convergence has been achieved in 5 iterations Writing output data file pwscf.save PWSCF : 0.88s CPU time, 0.93s wall time init_run : 0.37s CPU electrons : 0.40s CPU Called by init_run: wfcinit : 0.01s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.25s CPU ( 5 calls, 0.050 s avg) sum_band : 0.08s CPU ( 5 calls, 0.017 s avg) v_of_rho : 0.01s CPU ( 6 calls, 0.002 s avg) newd : 0.05s CPU ( 6 calls, 0.008 s avg) mix_rho : 0.00s CPU ( 5 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 88 calls, 0.000 s avg) ccgdiagg : 0.20s CPU ( 40 calls, 0.005 s avg) wfcrot : 0.06s CPU ( 40 calls, 0.001 s avg) Called by *cgdiagg: h_psi : 0.21s CPU ( 1338 calls, 0.000 s avg) s_psi : 0.02s CPU ( 2636 calls, 0.000 s avg) cdiaghg : 0.00s CPU ( 40 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 1338 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 2676 calls, 0.000 s avg) cft3 : 0.02s CPU ( 44 calls, 0.000 s avg) cft3s : 0.18s CPU ( 3807 calls, 0.000 s avg) interpolate : 0.01s CPU ( 11 calls, 0.001 s avg) davcio : 0.00s CPU ( 128 calls, 0.000 s avg)