Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:38:15 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... ============================================================ | pseudopotential report for atomic species: 1 | | pseudo potential version 7 3 2 | ------------------------------------------------------------ | oxygen PBE exchange-corr | | z = 8. zv( 1) = 6. exfact = 5.00000 | | ifpcor = 0 atomic energy = -31.58351 Ry | | index orbital occupation energy | | 1 200 2.00 -1.76 | | 2 210 4.00 -0.66 | | rinner = 0.7000 0.7000 0.7000 | | new generation scheme: | | nbeta = 4 kkbeta = 519 rcloc = 1.0000 | | ibeta l epsilon rcut | | 1 0 -1.76 1.20 | | 2 0 -0.66 1.20 | | 3 1 -1.76 1.20 | | 4 1 -0.66 1.20 | ============================================================ gamma-point specific algorithms are used bravais-lattice index = 1 lattice parameter (a_0) = 20.0000 a.u. unit-cell volume = 8000.0000 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 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)= 20.000000 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) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for ox read from file O_US.van Pseudo is Ultrasoft, Zval = 6.0 Generated by Vanderbilt code, v. 7.3.2 Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.700 0.700 0.700 PseudoPot. # 2 for H read from file H_coul.UPF Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1451 points, 0 beta functions with: atomic species valence mass pseudopotential O 6.00 16.00000 ox( 1.00) H 1.00 2.00000 H ( 1.00) 4 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 O tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 2 H tau( 2) = ( 0.5866250 0.4837850 0.5000000 ) 3 H tau( 3) = ( 0.4837850 0.5866250 0.5000000 ) 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 = 1013.2118 ( 67522 G-vectors) FFT grid: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 8440, 4) NL pseudopotentials 1.03 Mb ( 8440, 8) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.52 Mb ( 67522) G-vector shells 0.01 Mb ( 847) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 8440, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.065614 starting charge 7.99998, renormalised to 8.00000 negative rho (up, down): 0.656E-01 0.000E+00 Starting wfc are 4 atomic wfcs total cpu time spent up to now is 0.84 secs per-process dynamical memory: 35.2 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): 0.597E-01 0.000E+00 total cpu time spent up to now is 1.38 secs total energy = -34.12562680 Ry Harris-Foulkes estimate = -34.52269703 Ry estimated scf accuracy < 0.54107496 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-03, avg # of iterations = 3.0 negative rho (up, down): 0.516E-01 0.000E+00 total cpu time spent up to now is 1.95 secs total energy = -34.23446708 Ry Harris-Foulkes estimate = -34.51972218 Ry estimated scf accuracy < 0.60604497 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-03, avg # of iterations = 2.0 negative rho (up, down): 0.623E-01 0.000E+00 total cpu time spent up to now is 2.49 secs total energy = -34.35963349 Ry Harris-Foulkes estimate = -34.36274669 Ry estimated scf accuracy < 0.00672083 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-05, avg # of iterations = 2.0 negative rho (up, down): 0.601E-01 0.000E+00 total cpu time spent up to now is 3.03 secs total energy = -34.36202476 Ry Harris-Foulkes estimate = -34.36244706 Ry estimated scf accuracy < 0.00118168 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 1.0 negative rho (up, down): 0.600E-01 0.000E+00 total cpu time spent up to now is 3.56 secs total energy = -34.36203754 Ry Harris-Foulkes estimate = -34.36208274 Ry estimated scf accuracy < 0.00013281 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 2.0 negative rho (up, down): 0.602E-01 0.000E+00 total cpu time spent up to now is 4.11 secs total energy = -34.36205211 Ry Harris-Foulkes estimate = -34.36205254 Ry estimated scf accuracy < 0.00000245 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-08, avg # of iterations = 2.0 negative rho (up, down): 0.602E-01 0.000E+00 total cpu time spent up to now is 4.66 secs total energy = -34.36205219 Ry Harris-Foulkes estimate = -34.36205269 Ry estimated scf accuracy < 0.00000131 Ry iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 negative rho (up, down): 0.602E-01 0.000E+00 87 2.000000 -2.000000 -2.000000 0.623580E-03 0.850690E-21 88 2.000000 -2.000000 2.000000 0.623580E-03 0.850690E-21 89 2.000000 2.000000 -2.000000 0.649848E-03 -0.908277E-04 90 2.000000 2.000000 2.000000 0.649848E-03 -0.908277E-04 total cpu time spent up to now is 5.14 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev): -25.4685 -13.4961 -8.8320 -7.1753 ! total energy = -34.36205231 Ry Harris-Foulkes estimate = -34.36205228 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -65.19418565 Ry hartree contribution = 34.05224206 Ry xc contribution = -8.46875821 Ry ewald contribution = 5.24864950 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.09645330 -0.09645330 0.00000000 atom 2 type 2 force = 0.10485731 -0.00840401 0.00000000 atom 3 type 2 force = -0.00840401 0.10485731 0.00000000 Total force = 0.201836 Total SCF correction = 0.000101 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.34 0.00000521 -0.00000620 0.00000000 0.77 -0.91 0.00 -0.00000620 0.00000521 0.00000000 -0.91 0.77 0.00 0.00000000 0.00000000 -0.00001727 0.00 0.00 -2.54 Writing output data file pwscf.save PWSCF : 6.13s CPU time, 6.48s wall time init_run : 0.79s CPU electrons : 4.30s CPU forces : 0.18s CPU stress : 0.71s CPU Called by init_run: wfcinit : 0.03s CPU potinit : 0.27s CPU Called by electrons: c_bands : 0.61s CPU ( 8 calls, 0.077 s avg) sum_band : 0.81s CPU ( 8 calls, 0.102 s avg) v_of_rho : 2.13s CPU ( 9 calls, 0.236 s avg) newd : 0.62s CPU ( 9 calls, 0.069 s avg) mix_rho : 0.22s CPU ( 8 calls, 0.027 s avg) Called by c_bands: init_us_2 : 0.05s CPU ( 17 calls, 0.003 s avg) regterg : 0.57s CPU ( 8 calls, 0.071 s avg) Called by *egterg: h_psi : 0.50s CPU ( 25 calls, 0.020 s avg) s_psi : 0.00s CPU ( 25 calls, 0.000 s avg) g_psi : 0.02s CPU ( 16 calls, 0.001 s avg) rdiaghg : 0.00s CPU ( 24 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 25 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 38 calls, 0.001 s avg) cft3 : 0.60s CPU ( 116 calls, 0.005 s avg) cft3s : 0.40s CPU ( 110 calls, 0.004 s avg) davcio : 0.00s CPU ( 8 calls, 0.000 s avg)