Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:36:10 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... gamma-point specific algorithms are used bravais-lattice index = 2 lattice parameter (a_0) = 26.0000 a.u. unit-cell volume = 4394.0000 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) celldm(1)= 26.000000 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.pbe-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 1.00000 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= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 1712.3280 ( 37125 G-vectors) FFT grid: ( 60, 60, 60) Occupations read from input 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 0.0000 0.0000 0.0000 Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 4689, 9) NL pseudopotentials 1.29 Mb ( 4689, 18) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.28 Mb ( 37125) G-vector shells 0.00 Mb ( 574) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 4689, 36) Each subspace H/S matrix 0.01 Mb ( 36, 36) Each matrix 0.00 Mb ( 18, 9) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.011950 starting charge 10.99972, renormalised to 11.00000 negative rho (up, down): 0.120E-01 0.000E+00 Starting wfc are 9 atomic wfcs total cpu time spent up to now is 2.75 secs per-process dynamical memory: 33.5 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 7.0 negative rho (up, down): 0.104E-01 0.000E+00 total cpu time spent up to now is 4.17 secs total energy = -212.94180430 Ry Harris-Foulkes estimate = -212.94186001 Ry estimated scf accuracy < 0.00021821 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 2.0 negative rho (up, down): 0.101E-01 0.000E+00 total cpu time spent up to now is 5.15 secs total energy = -212.94180665 Ry Harris-Foulkes estimate = -212.94186567 Ry estimated scf accuracy < 0.00013839 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 2.0 negative rho (up, down): 0.991E-02 0.000E+00 total cpu time spent up to now is 6.14 secs total energy = -212.94184015 Ry Harris-Foulkes estimate = -212.94184247 Ry estimated scf accuracy < 0.00001193 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.0 negative rho (up, down): 0.985E-02 0.000E+00 27 -2.000000 2.000000 -2.000000 0.189926E-02 0.164477E-19 28 2.000000 2.000000 2.000000 0.189926E-02 0.597516E-19 29 -2.000000 -2.000000 2.000000 0.189926E-02 0.519131E-19 30 -2.000000 2.000000 2.000000 0.189926E-02 0.215876E-19 total cpu time spent up to now is 7.09 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4689 PWs) bands (ev): -4.6502 -4.6502 -4.6502 -4.6501 -4.6501 -4.2680 -0.3068 -0.2024 -0.2024 highest occupied, lowest unoccupied level (ev): -4.2680 -0.3068 ! total energy = -212.94184119 Ry Harris-Foulkes estimate = -212.94184163 Ry estimated scf accuracy < 0.00000098 Ry total all-electron energy = -3309.698859 Ry The total energy is the sum of the following terms: one-electron contribution = -135.99664080 Ry hartree contribution = 59.89617778 Ry xc contribution = -19.40094018 Ry ewald contribution = -21.33724282 Ry one-center paw contrib. = -96.10319517 Ry convergence has been achieved in 4 iterations Writing output data file pwscf.save PWSCF : 7.19s CPU time, 7.45s wall time init_run : 2.30s CPU electrons : 4.34s CPU Called by init_run: wfcinit : 0.05s CPU potinit : 0.50s CPU Called by electrons: c_bands : 0.78s CPU ( 5 calls, 0.156 s avg) sum_band : 0.94s CPU ( 5 calls, 0.188 s avg) v_of_rho : 0.98s CPU ( 5 calls, 0.196 s avg) newd : 0.69s CPU ( 5 calls, 0.138 s avg) mix_rho : 0.08s CPU ( 5 calls, 0.016 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 11 calls, 0.003 s avg) regterg : 0.73s CPU ( 5 calls, 0.146 s avg) Called by *egterg: h_psi : 0.68s CPU ( 21 calls, 0.032 s avg) s_psi : 0.01s CPU ( 21 calls, 0.001 s avg) g_psi : 0.02s CPU ( 15 calls, 0.001 s avg) rdiaghg : 0.00s CPU ( 19 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 21 calls, 0.001 s avg) General routines calbec : 0.02s CPU ( 26 calls, 0.001 s avg) cft3 : 0.36s CPU ( 62 calls, 0.006 s avg) cft3s : 0.58s CPU ( 187 calls, 0.003 s avg) davcio : 0.00s CPU ( 4 calls, 0.000 s avg) PAW routines PAW_pot : 1.40s CPU ( 5 calls, 0.280 s avg) PAW_ddot : 0.03s CPU ( 12 calls, 0.003 s avg) PAW_symme : 0.00s CPU ( 6 calls, 0.001 s avg)