Program PWSCF v.3.2cvs starts ... Today is 4Sep2007 at 22: 3: 1 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 = 13 lattice parameter (a_0) = 10.0000 a.u. unit-cell volume = 1492.4812 (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)= 1.500000 celldm(3)= 2.000000 celldm(4)= 0.100000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 0.500000 0.000000 -1.000000 ) a(2) = ( 0.150000 1.492481 0.000000 ) a(3) = ( 0.500000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 -0.100504 -0.500000 ) b(2) = ( -0.000000 0.670025 0.000000 ) b(3) = ( 1.000000 -0.100504 0.500000 ) 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) 4 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 ( 12581 G-vectors) FFT grid: ( 36, 48, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 1567, 1) NL pseudopotentials 0.00 Mb ( 1567, 0) Each V/rho on FFT grid 0.95 Mb ( 62208) Each G-vector array 0.10 Mb ( 12581) G-vector shells 0.04 Mb ( 5219) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 1567, 4) Each subspace H/S matrix 0.00 Mb ( 4, 4) Each matrix 0.00 Mb ( 0, 1) Arrays for rho mixing 7.59 Mb ( 62208, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.001481 starting charge 1.99995, renormalised to 2.00000 negative rho (up, down): 0.148E-02 0.000E+00 Starting wfc are 2 atomic wfcs total cpu time spent up to now is 0.20 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): 0.405E-03 0.000E+00 total cpu time spent up to now is 0.30 secs total energy = -2.22075389 Ry Harris-Foulkes estimate = -2.29006213 Ry estimated scf accuracy < 0.13175103 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-03, avg # of iterations = 1.0 negative rho (up, down): 0.763E-04 0.000E+00 total cpu time spent up to now is 0.39 secs total energy = -2.23196691 Ry Harris-Foulkes estimate = -2.23235731 Ry estimated scf accuracy < 0.00088975 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-05, avg # of iterations = 2.0 negative rho (up, down): 0.989E-05 0.000E+00 total cpu time spent up to now is 0.48 secs total energy = -2.23236097 Ry Harris-Foulkes estimate = -2.23236119 Ry estimated scf accuracy < 0.00001641 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 0.55 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1567 PWs) bands (ev): -10.2846 ! total energy = -2.23236272 Ry Harris-Foulkes estimate = -2.23236222 Ry estimated scf accuracy < 0.00000043 Ry The total energy is the sum of the following terms: one-electron contribution = -3.19986423 Ry hartree contribution = 1.69885715 Ry xc contribution = -1.30943407 Ry ewald contribution = 0.57807843 Ry convergence has been achieved in 4 iterations Writing output data file pwscf.save PWSCF : 0.58s CPU time, 0.66s wall time init_run : 0.19s CPU electrons : 0.35s CPU electrons : 0.35s CPU c_bands : 0.07s CPU ( 4 calls, 0.019 s avg) sum_band : 0.05s CPU ( 4 calls, 0.013 s avg) v_of_rho : 0.15s CPU ( 5 calls, 0.030 s avg) v_h : 0.03s CPU ( 5 calls, 0.007 s avg) v_xc : 0.12s CPU ( 5 calls, 0.023 s avg) mix_rho : 0.01s CPU ( 4 calls, 0.001 s avg) c_bands : 0.07s CPU ( 4 calls, 0.019 s avg) cegterg : 0.07s CPU ( 4 calls, 0.018 s avg) sum_band : 0.05s CPU ( 4 calls, 0.013 s avg) cegterg : 0.07s CPU ( 4 calls, 0.018 s avg) h_psi : 0.08s CPU ( 11 calls, 0.007 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 : 0.08s CPU ( 11 calls, 0.007 s avg) init : 0.00s CPU ( 11 calls, 0.000 s avg) General routines cft3 : 0.08s CPU ( 15 calls, 0.006 s avg) cft3s : 0.08s CPU ( 26 calls, 0.003 s avg) davcio : 0.00s CPU ( 4 calls, 0.000 s avg)