Program PHONON v.3.2 starts ... Today is 14Jul2007 at 10:55:17 Parallel version (MPI) Number of processors in use: 8 K-points division: npool = 4 R & G space division: proc/pool = 2 Ultrasoft (Vanderbilt) Pseudopotentials … Calculation of q = -0.2500 0.0000 0.0995 Planes per process (thick) : nr3 = 72 npp = 36 ncplane = 5184 Planes per process (smooth): nr3s= 48 npps= 24 ncplanes= 2304 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 36 1095 31079 24 553 10976 190 2259 2 36 1096 31078 24 554 10989 191 2260 0 72 2191 62157 48 1107 21965 381 4519 bravais-lattice index = 7 lattice parameter (a_0) = 7.1550 a.u. unit-cell volume = 460.3574 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-08 beta = 0.0000 number of iterations used = 0 plain mixing Exchange-correlation = SLA PW GGX GGC (1422) celldm(1)= 7.155000 celldm(2)= 0.000000 celldm(3)= 2.513600 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 0.500000 -0.500000 1.256800 ) a(2) = ( 0.500000 0.500000 1.256800 ) a(3) = ( -0.500000 -0.500000 1.256800 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 -1.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.397836 ) b(3) = ( -1.000000 0.000000 0.397836 ) PSEUDO 1 is Ti (US) zval = 12.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 925 points The pseudopotential has 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 = 1.200 1.200 1.200 1.200 1.200 PSEUDO 2 is O (US) zval = 6.0 lmax= 1 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 737 points The pseudopotential has 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) O 6.00 15.99940 O ( 1.00) 2 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) …. number of k points= 136 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0246914 . . . k( 136) = ( -0.6250000 -0.2500000 0.3481063), wk = 0.0000000 G cutoff = 518.7039 ( 62157 G-vectors) FFT grid: ( 72, 72, 72) G cutoff = 259.3520 ( 21965 G-vectors) smooth grid: ( 48, 48, 48) nbndx = 96 nbnd = 24 natomwfc = 42 npwx = 1421 nelec = 48.00 nkb = 68 ngl = 3668 The potential is recalculated from file : TiO2.save/charge-density.xml Starting wfc are atomic total cpu time spent up to now is 11465.31 secs Band Structure Calculation Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 12.8 total cpu time spent up to now is 11586.15 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -49.1240 -49.0635 -25.5839 -25.3454 -25.3454 -25.2735 -25.2735 -25.1898 -10.4104 -9.4033 -9.2501 -8.9222 3.2904 3.4159 3.4165 3.7791 5.1375 5.1380 5.1959 6.4344 6.4402 6.4405 6.7349 6.7353 . . . k = 0.5000-0.2500 0.0995 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.1989 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5000 0.0995 band energies (ev): -49.1038 -49.0825 -25.4806 -25.4059 -25.3684 -25.3096 -25.2518 -25.2464 -9.9189 -9.5090 -9.2043 -9.0437 3.1063 3.2098 3.6205 3.6679 4.7623 5.0587 5.6381 5.7352 6.0354 6.3572 6.5759 6.7423 k = 0.0000 0.5000 0.1989 band energies (ev): -49.1129 -49.0734 -25.5327 -25.3909 -25.3663 -25.2830 -25.2597 -25.2282 -10.0980 -9.3482 -9.2533 -8.9610 3.0938 3.2368 3.4750 3.6834 4.7668 5.1805 5.6941 5.7888 5.8615 6.4461 6.4687 6.8008 . . k = 0.2500 0.3750-0.2486 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.1492 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.3750-0.2486 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3750-0.1492 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2500-0.2486 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2500-0.1492 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2500-0.2486 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6250 0.2500-0.1492 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2500 0.2486 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3481 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.2500 0.2486 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6250-0.2500 0.3481 band energies (ev): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 crystal is bravais-lattice index = 7 lattice parameter (a_0) = 7.1550 a.u. unit-cell volume = 460.3574 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 kinetic-energy cut-off = 50.0000 Ry charge density cut-off = 400.0000 Ry convergence threshold = 1.0E-15 beta = 0.7000 number of iterations used = 4 celldm(1)= 7.15500 celldm(2)= 0.00000 celldm(3)= 2.51360 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 0.5000 -0.5000 1.2568 ) a(2) = ( 0.5000 0.5000 1.2568 ) a(3) = ( -0.5000 -0.5000 1.2568 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.0000 -1.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.3978 ) b(3) = ( -1.0000 0.0000 0.3978 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) …. Computing dynamical matrix for q = ( -0.25000 0.00000 0.09946 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 518.7039 ( 31079 G-vectors) FFT grid: ( 72, 72, 72) G cutoff = 259.3520 ( 10976 G-vectors) smooth grid: ( 48, 48, 48) number of k points= 136 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0246914 k( 2) = ( -0.2500000 0.0000000 0.0994589), wk = 0.0000000 . . k( 136) = ( -0.6250000 -0.2500000 0.3481063), wk = 0.0000000 pseudo 1 is Ti (US) zval = 12.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 925 points The pseudopotential has 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 = 1.200 1.200 1.200 1.200 1.200 pseudo 2 is O (US) zval = 6.0 lmax= 1 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 737 points The pseudopotential has 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 Atomic displacements: There are 18 irreducible representations Representation 1 1 modes - To be done … Representation 18 1 modes - To be done PHONON : 3h15m CPU time, 13h 6m wall time Alpha used in Ewald sum = 2.8000 Representation # 1 mode # 1 Self-consistent Calculation …