Program PWSCF v.4.0 starts ... Today is 28Apr2008 at 15:52:19 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 bravais-lattice index = 1 lattice parameter (a_0) = 7.3699 a.u. unit-cell volume = 400.2993 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.369900 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 Pb read from file Pb.vdb.UPF Pseudo is Ultrasoft, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Ti read from file Ti.vdb.UPF Pseudo is Ultrasoft, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 5 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for O read from file O.vdb.UPF Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format 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 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Ti 12.00 47.86700 Ti( 1.00) O 6.00 15.99940 O ( 1.00) 8 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 ) 4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.2500000 k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.5000000 k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000 k( 5) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.5000000 k( 6) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.2500000 G cutoff = 165.0991 ( 8925 G-vectors) FFT grid: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 1115, 25) NL pseudopotentials 1.02 Mb ( 1115, 60) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.07 Mb ( 8925) G-vector shells 0.00 Mb ( 140) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 1115, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.02 Mb ( 60, 25) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 42.99817, renormalised to 44.00000 Starting wfc are 31 atomic wfcs total cpu time spent up to now is 1.62 secs per-process dynamical memory: 16.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 2.45 secs total energy = -333.60310727 Ry Harris-Foulkes estimate = -334.05567223 Ry estimated scf accuracy < 1.00232089 Ry iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 2.8 total cpu time spent up to now is 3.36 secs total energy = -333.71642362 Ry Harris-Foulkes estimate = -333.79859205 Ry estimated scf accuracy < 0.21464383 Ry iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-04, avg # of iterations = 2.8 total cpu time spent up to now is 4.22 secs total energy = -333.73363431 Ry Harris-Foulkes estimate = -333.75386069 Ry estimated scf accuracy < 0.04480561 Ry iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 3.2 total cpu time spent up to now is 5.19 secs total energy = -333.73785977 Ry Harris-Foulkes estimate = -333.74125294 Ry estimated scf accuracy < 0.00703076 Ry iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 3.5 total cpu time spent up to now is 6.30 secs total energy = -333.73878643 Ry Harris-Foulkes estimate = -333.73979108 Ry estimated scf accuracy < 0.00234075 Ry iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-06, avg # of iterations = 2.8 total cpu time spent up to now is 7.18 secs total energy = -333.73904533 Ry Harris-Foulkes estimate = -333.73910870 Ry estimated scf accuracy < 0.00017258 Ry iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.92E-07, avg # of iterations = 3.7 total cpu time spent up to now is 8.27 secs total energy = -333.73909513 Ry Harris-Foulkes estimate = -333.73914541 Ry estimated scf accuracy < 0.00016946 Ry iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-07, avg # of iterations = 2.7 total cpu time spent up to now is 9.10 secs total energy = -333.73910816 Ry Harris-Foulkes estimate = -333.73911359 Ry estimated scf accuracy < 0.00001006 Ry iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 3.8 total cpu time spent up to now is 10.15 secs total energy = -333.73911276 Ry Harris-Foulkes estimate = -333.73911337 Ry estimated scf accuracy < 0.00000481 Ry iteration # 10 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 1.0 total cpu time spent up to now is 10.92 secs total energy = -333.73911194 Ry Harris-Foulkes estimate = -333.73911285 Ry estimated scf accuracy < 0.00000253 Ry iteration # 11 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-09, avg # of iterations = 3.0 total cpu time spent up to now is 11.82 secs total energy = -333.73911244 Ry Harris-Foulkes estimate = -333.73911249 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 2.5 total cpu time spent up to now is 12.79 secs total energy = -333.73911247 Ry Harris-Foulkes estimate = -333.73911247 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 13 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-12, avg # of iterations = 3.8 total cpu time spent up to now is 14.13 secs total energy = -333.73911247 Ry Harris-Foulkes estimate = -333.73911247 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 14 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.80E-13, avg # of iterations = 2.2 total cpu time spent up to now is 15.02 secs total energy = -333.73911247 Ry Harris-Foulkes estimate = -333.73911247 Ry estimated scf accuracy < 6.5E-11 Ry iteration # 15 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-13, avg # of iterations = 3.0 total cpu time spent up to now is 15.97 secs total energy = -333.73911247 Ry Harris-Foulkes estimate = -333.73911247 Ry estimated scf accuracy < 1.7E-11 Ry iteration # 16 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-14, avg # of iterations = 2.8 total cpu time spent up to now is 16.92 secs total energy = -333.73911247 Ry Harris-Foulkes estimate = -333.73911247 Ry estimated scf accuracy < 6.9E-12 Ry iteration # 17 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-14, avg # of iterations = 1.8 total cpu time spent up to now is 17.71 secs total energy = -333.73911247 Ry Harris-Foulkes estimate = -333.73911247 Ry estimated scf accuracy < 2.2E-12 Ry iteration # 18 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.04E-15, avg # of iterations = 2.8 total cpu time spent up to now is 18.53 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 1102 PWs) bands (ev): -45.0406 -21.6284 -21.6276 -21.6271 -6.5856 -5.5430 -5.5388 -4.3063 -4.3063 -4.2932 -4.1309 -4.1293 4.3479 7.0570 7.0579 7.7803 8.8840 8.8845 9.6357 9.6907 9.6921 9.8097 13.2793 13.2953 13.2957 k = 0.1250 0.1250 0.3750 ( 1115 PWs) bands (ev): -45.0395 -21.6807 -21.6264 -21.6262 -6.1922 -5.4281 -5.3782 -4.3632 -4.3013 -4.2892 -4.2234 -4.1032 3.6472 6.5924 7.1095 7.5853 8.1776 8.4885 9.1073 9.6831 9.8347 10.5293 13.2135 14.3810 14.3907 k = 0.1250 0.3750 0.3750 ( 1103 PWs) bands (ev): -45.0383 -21.6785 -21.6774 -21.6240 -5.9830 -5.3082 -5.2414 -4.3384 -4.2973 -4.2447 -4.1609 -4.0142 3.3024 6.5509 6.6067 6.9512 7.2592 8.3894 9.1676 9.2198 9.7172 10.4504 14.1858 14.3216 14.8324 k = 0.3750 0.3750 0.3750 ( 1106 PWs) bands (ev): -45.0373 -21.6765 -21.6760 -21.6754 -5.5987 -5.4334 -5.4300 -4.2562 -4.2560 -3.9763 -3.9115 -3.9110 3.9094 5.7430 5.7462 6.4419 6.7901 6.7917 7.6797 10.4019 10.4046 10.4821 14.3585 14.6751 14.6762 k = 0.3750-0.1250 0.1250 ( 1115 PWs) bands (ev): -45.0395 -21.6814 -21.6263 -21.6256 -6.1900 -5.4257 -5.3830 -4.3637 -4.3013 -4.2891 -4.2230 -4.1025 3.6454 6.5892 7.1081 7.5877 8.1784 8.4867 9.1093 9.6819 9.8375 10.5303 13.2149 14.3793 14.3902 k = 0.3750-0.3750 0.1250 ( 1103 PWs) bands (ev): -45.0383 -21.6787 -21.6779 -21.6233 -5.9786 -5.3104 -5.2454 -4.3385 -4.2966 -4.2430 -4.1597 -4.0154 3.2986 6.5508 6.6055 6.9526 7.2604 8.3923 9.1702 9.2195 9.7176 10.4474 14.1862 14.3219 14.8306 highest occupied, lowest unoccupied level (ev): 10.5303 13.2135 ! total energy = -333.73911247 Ry Harris-Foulkes estimate = -333.73911247 Ry estimated scf accuracy < 7.5E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -80.06099057 Ry hartree contribution = 67.51226528 Ry xc contribution = -49.64774349 Ry ewald contribution = -271.54264368 Ry convergence has been achieved in 18 iterations Writing output data file pwscf.save PWSCF : 18.60s CPU time, 19.31s wall time init_run : 1.56s CPU electrons : 16.91s CPU Called by init_run: wfcinit : 0.27s CPU potinit : 0.01s CPU Called by electrons: c_bands : 12.30s CPU ( 18 calls, 0.684 s avg) sum_band : 3.06s CPU ( 18 calls, 0.170 s avg) v_of_rho : 0.06s CPU ( 19 calls, 0.003 s avg) newd : 1.41s CPU ( 19 calls, 0.074 s avg) mix_rho : 0.09s CPU ( 18 calls, 0.005 s avg) Called by c_bands: init_us_2 : 0.32s CPU ( 222 calls, 0.001 s avg) cegterg : 11.59s CPU ( 108 calls, 0.107 s avg) Called by *egterg: h_psi : 7.94s CPU ( 416 calls, 0.019 s avg) s_psi : 0.75s CPU ( 416 calls, 0.002 s avg) g_psi : 0.17s CPU ( 302 calls, 0.001 s avg) cdiaghg : 0.80s CPU ( 410 calls, 0.002 s avg) Called by h_psi: add_vuspsi : 0.69s CPU ( 416 calls, 0.002 s avg) General routines calbec : 0.82s CPU ( 524 calls, 0.002 s avg) cft3 : 0.07s CPU ( 94 calls, 0.001 s avg) cft3s : 7.04s CPU ( 16396 calls, 0.000 s avg) davcio : 0.01s CPU ( 330 calls, 0.000 s avg)