Program PHONON v.4.2.1 starts on 7Jan2011 at 18:14:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials WARNING: atomic wfc # 2 for atom type 1 has zero norm Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 85 531 Calculation of q = 0.0000000 0.0000000 0.0000000 npert(irr) 3 npert(irr) 3 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 PW PBX PBC (1434) EXX-fraction = 0.00 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 = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 PseudoPot. # 1 for Si read from file Si.pbe-van_gipaw.upf Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Representation 2 3 modes -T_2g G_25' G_5+ To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.81s CPU time, 0.82s WALL time Electric Fields Calculation iter # 1 total cpu time : 2.2 secs av.it.: 6.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.862E-06 iter # 2 total cpu time : 2.8 secs av.it.: 10.4 thresh= 0.929E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.495E-07 iter # 3 total cpu time : 3.4 secs av.it.: 10.5 thresh= 0.222E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.250E-08 iter # 4 total cpu time : 4.0 secs av.it.: 9.7 thresh= 0.500E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.760E-11 iter # 5 total cpu time : 4.6 secs av.it.: 10.7 thresh= 0.276E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.239E-13 iter # 6 total cpu time : 5.2 secs av.it.: 9.7 thresh= 0.155E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.187E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 13.408985578 0.000000000 0.000000000 ) ( 0.000000000 13.408985578 0.000000000 ) ( 0.000000000 0.000000000 13.408985578 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.05763 0.00000 0.00000 ) Ey ( 0.00000 -0.05763 0.00000 ) Ez ( 0.00000 0.00000 -0.05763 ) atom 2 Si Ex ( -0.05763 0.00000 0.00000 ) Ey ( 0.00000 -0.05763 0.00000 ) Ez ( 0.00000 0.00000 -0.05763 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 6.1 secs av.it.: 6.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-06 iter # 2 total cpu time : 6.7 secs av.it.: 10.7 thresh= 0.374E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.780E-08 iter # 3 total cpu time : 7.3 secs av.it.: 10.5 thresh= 0.883E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.532E-09 iter # 4 total cpu time : 7.8 secs av.it.: 9.8 thresh= 0.231E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-11 iter # 5 total cpu time : 8.4 secs av.it.: 9.7 thresh= 0.117E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.355E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 8.8 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.212E-06 iter # 2 total cpu time : 9.4 secs av.it.: 10.8 thresh= 0.460E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.675E-08 iter # 3 total cpu time : 9.9 secs av.it.: 10.5 thresh= 0.821E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.500E-09 iter # 4 total cpu time : 10.4 secs av.it.: 9.8 thresh= 0.224E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.943E-12 iter # 5 total cpu time : 11.0 secs av.it.: 9.9 thresh= 0.971E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.356E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.408985578 0.000000000 0.000000000 ) ( 0.000000000 13.408985578 0.000000000 ) ( 0.000000000 0.000000000 13.408985578 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.05763 0.00000 0.00000 ) Ey ( 0.00000 -0.05763 0.00000 ) Ez ( 0.00000 0.00000 -0.05763 ) atom 2 Si Ex ( -0.05763 0.00000 0.00000 ) Ey ( 0.00000 -0.05763 0.00000 ) Ez ( 0.00000 0.00000 -0.05763 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.355716 [THz] = 11.865491 [cm-1] omega( 2) = 0.355716 [THz] = 11.865491 [cm-1] omega( 3) = 0.355716 [THz] = 11.865491 [cm-1] omega( 4) = 15.431037 [THz] = 514.727411 [cm-1] omega( 5) = 15.431037 [THz] = 514.727411 [cm-1] omega( 6) = 15.431037 [THz] = 514.727411 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 11.9 [cm-1] --> T_1u G_15 G_4- I omega( 4 - 6) = 514.7 [cm-1] --> T_2g G_25' G_5+ R ************************************************************************** PHONON : 10.80s CPU time, 10.98s WALL time INITIALIZATION: phq_setup : 0.03s CPU 0.03s WALL ( 1 calls) phq_init : 0.16s CPU 0.16s WALL ( 1 calls) phq_init : 0.16s CPU 0.16s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.25s CPU 0.25s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) dvanqq : 0.03s CPU 0.03s WALL ( 1 calls) drho : 0.08s CPU 0.08s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 4.29s CPU 4.36s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.45s CPU 0.46s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 5.23s CPU 5.32s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 5.23s CPU 5.32s WALL ( 1 calls) solve_linter : 5.21s CPU 5.29s WALL ( 2 calls) drhodv : 0.02s CPU 0.02s WALL ( 2 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 5.23s CPU 5.32s WALL ( 1 calls) solve_linter : 5.21s CPU 5.29s WALL ( 2 calls) solve_linter : 5.21s CPU 5.29s WALL ( 2 calls) dvqpsi_us : 0.19s CPU 0.19s WALL ( 120 calls) ortho : 0.06s CPU 0.06s WALL ( 510 calls) cgsolve : 7.25s CPU 7.33s WALL ( 510 calls) incdrhoscf : 0.62s CPU 0.63s WALL ( 510 calls) addusddens : 0.06s CPU 0.07s WALL ( 12 calls) vpsifft : 0.25s CPU 0.25s WALL ( 240 calls) dv_of_drho : 0.12s CPU 0.12s WALL ( 51 calls) mix_pot : 0.01s CPU 0.04s WALL ( 16 calls) psymdvscf : 0.36s CPU 0.36s WALL ( 10 calls) newdq : 0.15s CPU 0.15s WALL ( 16 calls) adddvscf : 0.01s CPU 0.02s WALL ( 390 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 0.19s CPU 0.19s WALL ( 120 calls) dvqpsi_us_on : 0.03s CPU 0.03s WALL ( 120 calls) cgsolve : 7.25s CPU 7.33s WALL ( 510 calls) ch_psi : 7.14s CPU 7.21s WALL ( 6114 calls) ch_psi : 7.14s CPU 7.21s WALL ( 6114 calls) h_psiq : 6.43s CPU 6.49s WALL ( 6114 calls) last : 0.68s CPU 0.67s WALL ( 6114 calls) h_psiq : 6.43s CPU 6.49s WALL ( 6114 calls) firstfft : 2.76s CPU 2.78s WALL ( 21485 calls) secondfft : 2.57s CPU 2.59s WALL ( 21485 calls) add_vuspsi : 0.18s CPU 0.19s WALL ( 6114 calls) incdrhoscf : 0.62s CPU 0.63s WALL ( 510 calls) addusdbec : 0.03s CPU 0.03s WALL ( 570 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 0.74s CPU 0.74s WALL ( 15148 calls) cft3s : 6.13s CPU 6.20s WALL ( 52230 calls) davcio : 0.01s CPU 0.06s WALL ( 2504 calls) write_rec : 0.07s CPU 0.09s WALL ( 18 calls)