Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:30:35 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 = 5 lattice parameter (a_0) = 10.0000 a.u. unit-cell volume = 707.1068 (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)= 0.500000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 0.500000 -0.288675 0.816497 ) a(2) = ( 0.000000 0.577350 0.816497 ) a(3) = ( -0.500000 -0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 -0.577350 0.408248 ) b(2) = ( 0.000000 1.154701 0.408248 ) b(3) = ( -1.000000 -0.577350 0.408248 ) 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) 12 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 ( 5968 G-vectors) FFT grid: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 730, 1) NL pseudopotentials 0.00 Mb ( 730, 0) Each V/rho on FFT grid 0.50 Mb ( 32768) Each G-vector array 0.05 Mb ( 5968) G-vector shells 0.00 Mb ( 170) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 730, 4) Each subspace H/S matrix 0.00 Mb ( 4, 4) Each matrix 0.00 Mb ( 0, 1) Arrays for rho mixing 4.00 Mb ( 32768, 8) Initial potential from superposition of free atoms starting charge 1.99995, renormalised to 2.00000 negative rho (up, down): 0.556E-05 0.000E+00 Starting wfc are 2 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 4.3 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): 0.336E-06 0.000E+00 total cpu time spent up to now is 0.05 secs total energy = -2.22433807 Ry Harris-Foulkes estimate = -2.29126415 Ry estimated scf accuracy < 0.12787713 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-03, avg # of iterations = 1.0 total cpu time spent up to now is 0.06 secs total energy = -2.23593185 Ry Harris-Foulkes estimate = -2.23619684 Ry estimated scf accuracy < 0.00063745 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.08 secs total energy = -2.23646866 Ry Harris-Foulkes estimate = -2.23646733 Ry estimated scf accuracy < 0.00003091 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.09 secs total energy = -2.23647141 Ry Harris-Foulkes estimate = -2.23646980 Ry estimated scf accuracy < 0.00000315 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 58 -3.000000 -0.577350 1.632993 0.652955E-03 0.102484E-18 59 -1.000000 2.886751 1.632993 0.652955E-03 0.353596E-19 60 0.000000 -3.464102 0.000000 0.754243E-03 0.334536E-19 61 -2.000000 -2.309401 1.632993 0.652955E-03 0.427759E-19 62 3.000000 1.732051 0.000000 0.754243E-03 0.451044E-19 63 1.000000 2.886751 1.632993 0.652955E-03 0.470142E-19 64 3.000000 -1.732051 0.000000 0.754243E-03 -0.372678E-19 65 -1.000000 0.577350 3.265986 0.385958E-03 0.815486E-20 66 2.000000 -2.309401 1.632993 0.652955E-03 0.423413E-19 67 3.000000 -0.577350 1.632993 0.652955E-03 0.469883E-19 68 0.000000 -1.154701 3.265986 0.385958E-03 0.340935E-19 69 1.000000 0.577350 3.265986 0.385958E-03 0.987263E-20 total cpu time spent up to now is 0.10 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 730 PWs) bands (ev): -10.2481 ! total energy = -2.23647190 Ry Harris-Foulkes estimate = -2.23647213 Ry estimated scf accuracy < 0.00000039 Ry The total energy is the sum of the following terms: one-electron contribution = -2.51661474 Ry hartree contribution = 1.35362859 Ry xc contribution = -1.29904131 Ry ewald contribution = 0.22555555 Ry convergence has been achieved in 5 iterations Writing output data file pwscf.save PWSCF : 0.13s CPU time, 0.14s wall time init_run : 0.01s CPU electrons : 0.07s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.01s CPU Called by electrons: c_bands : 0.01s CPU ( 5 calls, 0.003 s avg) sum_band : 0.01s CPU ( 5 calls, 0.003 s avg) v_of_rho : 0.03s CPU ( 6 calls, 0.004 s avg) mix_rho : 0.00s CPU ( 5 calls, 0.001 s avg) Called by c_bands: regterg : 0.01s CPU ( 5 calls, 0.003 s avg) Called by *egterg: h_psi : 0.01s CPU ( 14 calls, 0.001 s avg) g_psi : 0.00s CPU ( 8 calls, 0.000 s avg) rdiaghg : 0.00s CPU ( 13 calls, 0.000 s avg) Called by h_psi: General routines cft3 : 0.00s CPU ( 18 calls, 0.000 s avg) cft3s : 0.01s CPU ( 33 calls, 0.000 s avg) davcio : 0.00s CPU ( 5 calls, 0.000 s avg)