Program PHONON v.4.1.1 starts ... Today is 18Dec2009 at 18:21:46 Ultrasoft (Vanderbilt) Pseudopotentials Calculation of q = 1.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.200000 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08000 Si( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000 k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000 k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000 k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000 k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000 k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000 k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000 k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000 k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000 k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000 k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000 k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000 k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000 k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000 k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000 k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4) NL pseudopotentials 0.04 Mb ( 350, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2733) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 350, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/sthan/Downloads/espresso-4.1.1/tmp/_phsi.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.12 secs per-process dynamical memory: 1.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 1.85 secs End of band structure calculation k = 0.1250 0.1250 0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k = 1.1250 0.1250 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.1250 0.3750 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.1250 0.1250 0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.1250 0.6250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.1250 0.1250 0.6250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.1250 0.8750 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.1250 0.1250 0.8750 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.3750 0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.1250 0.3750 0.3750 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.1250 0.3750 0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.1250 0.3750 0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.1250 0.3750 0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.1250 0.3750 0.8750 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1250 0.6250 0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.1250 0.6250 0.6250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.3750 0.3750 0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 k = 1.3750 0.3750 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750 0.3750 0.6250 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.3750 0.3750 0.6250 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750 0.1250 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.3750 0.1250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.6250 0.1250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.6250 0.1250 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.8750 0.1250 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.8750 0.1250 0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k = 0.3750 0.3750 0.1250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.3750 0.3750 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.3750 0.6250 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.3750 0.6250 0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.6250 0.1250 0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.6250 0.1250 0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.3750 0.8750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.3750 0.8750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.8750 0.1250 0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.8750 0.1250 0.3750 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.6250 0.6250 0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.6250 0.6250 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.6250 0.3750 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.6250 0.3750 0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 Writing output data file si.save bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 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 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000 k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000 k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000 k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000 k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000 k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000 k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000 k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000 k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000 k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000 k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000 k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000 k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000 k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000 k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000 k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 2 modes - To be done