Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:30:36 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 H.pz-vbc.UPF: wavefunction(s) 1S renormalized gamma-point specific algorithms are used bravais-lattice index = 7 lattice parameter (a_0) = 10.0000 a.u. unit-cell volume = 1000.0000 (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)= 2.000000 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 -0.500000 1.000000 ) a(2) = ( 0.500000 0.500000 1.000000 ) a(3) = ( -0.500000 -0.500000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 -1.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.500000 ) b(3) = ( -1.000000 0.000000 0.500000 ) PseudoPot. # 1 for H read from file H.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential H 1.00 1.00080 H ( 1.00) 16 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 ( 8480 G-vectors) FFT grid: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 1052, 1) NL pseudopotentials 0.00 Mb ( 1052, 0) Each V/rho on FFT grid 0.98 Mb ( 64000) Each G-vector array 0.06 Mb ( 8480) G-vector shells 0.00 Mb ( 340) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 1052, 4) Each subspace H/S matrix 0.00 Mb ( 4, 4) Each matrix 0.00 Mb ( 0, 1) Arrays for rho mixing 7.81 Mb ( 64000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000116 starting charge 1.99995, renormalised to 2.00000 negative rho (up, down): 0.116E-03 0.000E+00 Starting wfc are 2 atomic wfcs total cpu time spent up to now is 0.05 secs per-process dynamical memory: 6.6 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 negative rho (up, down): 0.172E-04 0.000E+00 total cpu time spent up to now is 0.08 secs total energy = -2.22189165 Ry Harris-Foulkes estimate = -2.29100276 Ry estimated scf accuracy < 0.13146389 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-03, avg # of iterations = 1.0 negative rho (up, down): 0.228E-06 0.000E+00 total cpu time spent up to now is 0.11 secs total energy = -2.23323048 Ry Harris-Foulkes estimate = -2.23359753 Ry estimated scf accuracy < 0.00084853 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.14 secs total energy = -2.23368020 Ry Harris-Foulkes estimate = -2.23368195 Ry estimated scf accuracy < 0.00002073 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 1.0 91 -2.000000 2.000000 2.000000 0.430029E-03 -0.329525E-19 92 -2.000000 -2.000000 2.000000 0.430029E-03 -0.225114E-19 93 2.000000 2.000000 2.000000 0.430029E-03 -0.130653E-19 94 2.000000 -2.000000 2.000000 0.430029E-03 -0.138892E-20 total cpu time spent up to now is 0.16 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev): -10.2166 ! total energy = -2.23368208 Ry Harris-Foulkes estimate = -2.23368142 Ry estimated scf accuracy < 0.00000066 Ry The total energy is the sum of the following terms: one-electron contribution = -2.79783154 Ry hartree contribution = 1.50138174 Ry xc contribution = -1.30762172 Ry ewald contribution = 0.37038944 Ry convergence has been achieved in 4 iterations Writing output data file pwscf.save PWSCF : 0.20s CPU time, 0.21s wall time init_run : 0.04s CPU electrons : 0.11s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.02s CPU Called by electrons: c_bands : 0.02s CPU ( 4 calls, 0.005 s avg) sum_band : 0.03s CPU ( 4 calls, 0.007 s avg) v_of_rho : 0.05s CPU ( 5 calls, 0.009 s avg) mix_rho : 0.01s CPU ( 4 calls, 0.002 s avg) Called by c_bands: regterg : 0.02s CPU ( 4 calls, 0.005 s avg) Called by *egterg: h_psi : 0.02s CPU ( 11 calls, 0.002 s avg) g_psi : 0.00s CPU ( 6 calls, 0.000 s avg) rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg) Called by h_psi: General routines cft3 : 0.02s CPU ( 15 calls, 0.002 s avg) cft3s : 0.02s CPU ( 26 calls, 0.001 s avg) davcio : 0.00s CPU ( 4 calls, 0.000 s avg)