Program PWSCF v.4.0cvs starts ... Today is 1Nov2007 at 15:52:38 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx = 4 npk = 40000 lmax = 3 ndmx = 3500 ============================================================ | 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 | ============================================================ ============================================================ | pseudopotential report for atomic species: 2 | | pseudo potential version 7 3 2 | ------------------------------------------------------------ | hydrogen PBE exchange-corr | | z = 1. zv( 2) = 1. exfact = 5.00000 | | ifpcor = 0 atomic energy = -0.91772 Ry | | index orbital occupation energy | | 1 100 1.00 -0.48 | | rinner = 0.5000 | | new generation scheme: | | nbeta = 1 kkbeta = 271 rcloc = 0.6000 | | ibeta l epsilon rcut | | 1 0 -0.48 0.80 | ============================================================ 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 = PBE (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 hy read from file H_US.van Pseudo is Ultrasoft, Zval = 1.0 Generated by Vanderbilt code, v. 7.3.2 Using radial grid of 399 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.500 atomic species valence mass pseudopotential O 6.00 16.00000 ox( 1.00) H 1.00 2.00000 hy( 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 1.29 Mb ( 8440, 10) 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 ( 10, 4) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.058528 starting charge 7.99998, renormalised to 8.00000 negative rho (up, down): 0.585E-01 0.000E+00 Starting wfc are 6 atomic wfcs total cpu time spent up to now is 3.02 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): 0.650E-01 0.000E+00 total cpu time spent up to now is 4.84 secs total energy = -34.18434469 Ry Harris-Foulkes estimate = -34.55111454 Ry estimated scf accuracy < 0.50197953 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-03, avg # of iterations = 3.0 negative rho (up, down): 0.586E-01 0.000E+00 total cpu time spent up to now is 6.78 secs total energy = -34.28244103 Ry Harris-Foulkes estimate = -34.53186540 Ry estimated scf accuracy < 0.52314676 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-03, avg # of iterations = 2.0 negative rho (up, down): 0.676E-01 0.000E+00 total cpu time spent up to now is 8.61 secs total energy = -34.39195366 Ry Harris-Foulkes estimate = -34.39517455 Ry estimated scf accuracy < 0.00668117 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-05, avg # of iterations = 2.0 negative rho (up, down): 0.661E-01 0.000E+00 total cpu time spent up to now is 10.45 secs total energy = -34.39412440 Ry Harris-Foulkes estimate = -34.39448398 Ry estimated scf accuracy < 0.00100039 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 1.0 negative rho (up, down): 0.660E-01 0.000E+00 total cpu time spent up to now is 12.18 secs total energy = -34.39412488 Ry Harris-Foulkes estimate = -34.39417406 Ry estimated scf accuracy < 0.00013505 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 2.0 negative rho (up, down): 0.663E-01 0.000E+00 total cpu time spent up to now is 14.03 secs total energy = -34.39414384 Ry Harris-Foulkes estimate = -34.39414433 Ry estimated scf accuracy < 0.00000314 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-08, avg # of iterations = 2.0 negative rho (up, down): 0.663E-01 0.000E+00 total cpu time spent up to now is 15.83 secs total energy = -34.39414367 Ry Harris-Foulkes estimate = -34.39414412 Ry estimated scf accuracy < 0.00000116 Ry iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 1.0 negative rho (up, down): 0.663E-01 0.000E+00 total cpu time spent up to now is 17.45 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev): -25.5027 -13.6164 -8.8902 -7.2061 ! total energy = -34.39414367 Ry Harris-Foulkes estimate = -34.39414373 Ry estimated scf accuracy < 0.00000007 Ry The total energy is the sum of the following terms: one-electron contribution = -65.21475085 Ry hartree contribution = 34.05228836 Ry xc contribution = -8.48033067 Ry ewald contribution = 5.24864950 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.10331473 -0.10331473 0.00000000 atom 2 type 2 force = 0.11199331 -0.00867858 0.00000000 atom 3 type 2 force = -0.00867858 0.11199331 0.00000000 Total force = 0.215832 Total SCF correction = 0.000128 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.85 0.00001433 -0.00000698 0.00000000 2.11 -1.03 0.00 -0.00000698 0.00001433 0.00000000 -1.03 2.11 0.00 0.00000000 0.00000000 -0.00001132 0.00 0.00 -1.66 Writing output data file pwscf.save PWSCF : 20.55s CPU time, 22.06s wall time init_run : 2.93s CPU electrons : 14.43s CPU forces : 0.65s CPU stress : 2.30s CPU electrons : 14.43s CPU c_bands : 2.57s CPU ( 8 calls, 0.321 s avg) sum_band : 2.49s CPU ( 8 calls, 0.311 s avg) v_of_rho : 7.08s CPU ( 9 calls, 0.786 s avg) v_h : 0.38s CPU ( 9 calls, 0.042 s avg) v_xc : 6.70s CPU ( 9 calls, 0.744 s avg) newd : 2.14s CPU ( 9 calls, 0.238 s avg) mix_rho : 0.18s CPU ( 8 calls, 0.022 s avg) c_bands : 2.57s CPU ( 8 calls, 0.321 s avg) init_us_2 : 0.14s CPU ( 17 calls, 0.008 s avg) cegterg : 2.44s CPU ( 8 calls, 0.305 s avg) sum_band : 2.49s CPU ( 8 calls, 0.311 s avg) becsum : 0.00s CPU ( 8 calls, 0.000 s avg) addusdens : 1.70s CPU ( 8 calls, 0.213 s avg) cegterg : 2.44s CPU ( 8 calls, 0.305 s avg) h_psi : 2.33s CPU ( 24 calls, 0.097 s avg) g_psi : 0.03s CPU ( 15 calls, 0.002 s avg) diaghg : 0.01s CPU ( 23 calls, 0.000 s avg) update : 0.04s CPU ( 15 calls, 0.002 s avg) last : 0.02s CPU ( 8 calls, 0.002 s avg) h_psi : 2.33s CPU ( 24 calls, 0.097 s avg) init : 0.01s CPU ( 24 calls, 0.000 s avg) add_vuspsi : 0.05s CPU ( 24 calls, 0.002 s avg) s_psi : 0.06s CPU ( 24 calls, 0.003 s avg) General routines ccalbec : 0.02s CPU ( 8 calls, 0.002 s avg) cft3 : 3.78s CPU ( 116 calls, 0.033 s avg) cft3s : 2.15s CPU ( 112 calls, 0.019 s avg) davcio : 0.00s CPU ( 8 calls, 0.000 s avg)