Program PWSCF v.3.2cvs starts ... Today is 4Sep2007 at 22: 2:47 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx = 10 npk = 40000 lmax = 3 nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8 gamma-point specific algorithms are used bravais-lattice index = 0 lattice parameter (a_0) = 10.0000 a.u. unit-cell volume = 2801.4279 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 2.00 number of Kohn-Sham states= 1 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 PZ NOGX NOGC (1100) celldm(1)= 10.000000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.450000 1.430909 0.000000 ) a(3) = ( 0.400000 0.083863 1.957796 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 -0.314485 -0.190840 ) b(2) = ( 0.000000 0.698856 -0.029936 ) b(3) = ( 0.000000 0.000000 0.510778 ) PseudoPot. # 1 for H read from file H.vbc.UPF Pseudo is Norm-conserving, Zval = 1.0 Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential H 1.00 1.00080 H ( 1.00) 2 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 ) 2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 ) 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 = 253.3030 ( 23673 G-vectors) FFT grid: ( 32, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 2953, 1) NL pseudopotentials 0.00 Mb ( 2953, 0) Each V/rho on FFT grid 1.50 Mb ( 98304) Each G-vector array 0.18 Mb ( 23673) G-vector shells 0.18 Mb ( 22997) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 2953, 4) Each subspace H/S matrix 0.00 Mb ( 4, 4) Each matrix 0.00 Mb ( 0, 1) Arrays for rho mixing 12.00 Mb ( 98304, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.003955 starting charge 1.99995, renormalised to 2.00000 negative rho (up, down): 0.395E-02 0.000E+00 Starting wfc are 2 atomic wfcs total cpu time spent up to now is 0.58 secs 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 negative rho (up, down): 0.114E-02 0.000E+00 total cpu time spent up to now is 0.74 secs total energy = -2.22060066 Ry Harris-Foulkes estimate = -2.29036772 Ry estimated scf accuracy < 0.13245994 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-03, avg # of iterations = 1.0 negative rho (up, down): 0.245E-03 0.000E+00 total cpu time spent up to now is 0.88 secs total energy = -2.23170190 Ry Harris-Foulkes estimate = -2.23212319 Ry estimated scf accuracy < 0.00094397 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-05, avg # of iterations = 2.0 negative rho (up, down): 0.403E-04 0.000E+00 total cpu time spent up to now is 1.04 secs total energy = -2.23203759 Ry Harris-Foulkes estimate = -2.23203878 Ry estimated scf accuracy < 0.00001378 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.14 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2953 PWs) bands (ev): -10.3150 ! total energy = -2.23203908 Ry Harris-Foulkes estimate = -2.23203880 Ry estimated scf accuracy < 0.00000041 Ry The total energy is the sum of the following terms: one-electron contribution = -3.65124992 Ry hartree contribution = 1.92423142 Ry xc contribution = -1.31189842 Ry ewald contribution = 0.80687784 Ry convergence has been achieved in 4 iterations Writing output data file pwscf.save PWSCF : 1.19s CPU time, 1.28s wall time init_run : 0.57s CPU electrons : 0.57s CPU electrons : 0.57s CPU c_bands : 0.13s CPU ( 4 calls, 0.033 s avg) sum_band : 0.08s CPU ( 4 calls, 0.020 s avg) v_of_rho : 0.24s CPU ( 5 calls, 0.048 s avg) v_h : 0.05s CPU ( 5 calls, 0.011 s avg) v_xc : 0.19s CPU ( 5 calls, 0.037 s avg) mix_rho : 0.01s CPU ( 4 calls, 0.003 s avg) c_bands : 0.13s CPU ( 4 calls, 0.033 s avg) cegterg : 0.13s CPU ( 4 calls, 0.032 s avg) sum_band : 0.08s CPU ( 4 calls, 0.020 s avg) cegterg : 0.13s CPU ( 4 calls, 0.032 s avg) h_psi : 0.14s CPU ( 11 calls, 0.012 s avg) g_psi : 0.00s CPU ( 6 calls, 0.000 s avg) diaghg : 0.00s CPU ( 10 calls, 0.000 s avg) update : 0.00s CPU ( 6 calls, 0.000 s avg) last : 0.00s CPU ( 4 calls, 0.000 s avg) h_psi : 0.14s CPU ( 11 calls, 0.012 s avg) init : 0.00s CPU ( 11 calls, 0.000 s avg) General routines cft3 : 0.12s CPU ( 15 calls, 0.008 s avg) cft3s : 0.14s CPU ( 26 calls, 0.005 s avg) davcio : 0.00s CPU ( 4 calls, 0.000 s avg)