Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13: 5: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "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/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Reading data from directory: /home/pietro/espresso-svn/tempdir/alas.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 37 15 309 309 76 Max 38 38 16 312 312 77 Sum 151 151 61 1243 1243 307 Calculation of q = 0.0000000 0.0000000 0.0000000 phonons of AlAs at Gamma bravais-lattice index = 2 lattice parameter (alat) = 10.5750 a.u. unit-cell volume = 295.6522 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 10.0000 Ry charge density cut-off = 40.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.57500 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 alat) 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/alat) 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 (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 113.3081 ( 312 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for Al read from file: ./Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: ./As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, T_d (-43m) point group: Electric field: Dielectric constant Born effective charges in two ways Raman tensor Electro-optic tensor Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 0.4000 PHONON : 0.10s CPU 0.11s WALL Electric Fields Calculation iter # 1 total cpu time : 0.3 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.416E-06 iter # 2 total cpu time : 0.3 secs av.it.: 9.5 thresh= 1.554E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.202E-07 iter # 3 total cpu time : 0.4 secs av.it.: 9.3 thresh= 3.467E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.617E-10 iter # 4 total cpu time : 0.5 secs av.it.: 9.4 thresh= 2.760E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.330E-12 iter # 5 total cpu time : 0.6 secs av.it.: 9.0 thresh= 1.825E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.869E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 8.814742885 0.000000000 -0.000000000 ) ( 0.000000000 8.814742885 -0.000000000 ) ( -0.000000000 -0.000000000 8.814742885 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 2.14176 -0.00000 0.00000 ) Ey ( -0.00000 2.14176 -0.00000 ) Ez ( 0.00000 -0.00000 2.14176 ) atom 2 As Ex ( -2.14332 -0.00000 -0.00000 ) Ey ( 0.00000 -2.14332 0.00000 ) Ez ( -0.00000 -0.00000 -2.14332 ) Calling punch_plot_e Writing on file alas.drho Computing Pc [DH,Drho] |psi> Derivative coefficient: 0.001000 Threshold: 1.00E-12 Non-scf u_k: avg # of iterations = 15.2 Non-scf Du_k: avg # of iterations = 21.2 Dielectric constant from finite-differences ( 8.811591229 0.000000000 0.000000000 ) ( 0.000000000 8.811591229 0.000000000 ) ( 0.000000000 0.000000000 8.811591229 ) Electro-optic tensor is defined as the derivative of the dielectric tensor with respect to one electric field units are Rydberg a.u. to obtain the static chi^2 multiply by 1/2 to convert to pm/Volt multiply per 2.7502 Electro-optic tensor in cartesian axis: ( -0.000000000 -0.000000000 -0.000000000 ) ( -0.000000000 -0.000000000 40.457803441 ) ( 0.000000000 40.457803441 0.000000000 ) ( -0.000000000 -0.000000000 40.457803441 ) ( -0.000000000 -0.000000000 -0.000000000 ) ( 40.457803441 -0.000000000 0.000000000 ) ( 0.000000000 40.457803441 -0.000000000 ) ( 40.457803441 0.000000000 0.000000000 ) ( -0.000000000 0.000000000 -0.000000000 ) Electro-optic tensor: contribution # 1 ( -0.000000000 0.000000000 -0.000000000 ) ( 0.000000000 0.000000000 40.458756678 ) ( -0.000000000 40.458756678 -0.000000000 ) ( -0.000000000 0.000000000 40.458756678 ) ( -0.000000000 0.000000000 -0.000000000 ) ( 40.458756678 -0.000000000 0.000000000 ) ( -0.000000000 40.458756678 -0.000000000 ) ( 40.458756678 -0.000000000 0.000000000 ) ( -0.000000000 0.000000000 -0.000000000 ) Electro-optic tensor: contribution # 2 ( 0.000000000 -0.000000000 0.000000000 ) ( -0.000000000 -0.000000000 -0.000953237 ) ( 0.000000000 -0.000953237 0.000000000 ) ( -0.000000000 0.000000000 -0.000953237 ) ( -0.000000000 -0.000000000 0.000000000 ) ( -0.000953237 0.000000000 -0.000000000 ) ( 0.000000000 -0.000953237 0.000000000 ) ( -0.000953237 0.000000000 -0.000000000 ) ( -0.000000000 -0.000000000 0.000000000 ) Computing Second order response iter # 1 av.it.: 8.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.207E-05 iter # 2 av.it.: 10.0 thresh= 4.698E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.736E-06 iter # 3 av.it.: 9.8 thresh= 1.318E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.811E-08 iter # 4 av.it.: 9.8 thresh= 2.610E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.169E-09 iter # 5 av.it.: 9.8 thresh= 4.657E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.106E-11 iter # 6 av.it.: 9.9 thresh= 6.408E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.116E-13 Raman tensor (au^-1) in cartesian axis atom 1 ( -0.000000000 -0.000000000 0.000000000 ) ( -0.000000000 -0.000000000 -0.784974138 ) ( 0.000000000 -0.784974138 0.000000000 ) ( -0.000000000 0.000000000 -0.784974138 ) ( 0.000000000 0.000000000 -0.000000000 ) ( -0.784974138 -0.000000000 -0.000000000 ) ( 0.000000000 -0.784974138 0.000000000 ) ( -0.784974138 -0.000000000 -0.000000000 ) ( 0.000000000 -0.000000000 0.000000000 ) atom 2 ( -0.000000000 -0.000000000 0.000000000 ) ( -0.000000000 -0.000000000 0.793396465 ) ( -0.000000000 0.793396465 0.000000000 ) ( 0.000000000 -0.000000000 0.793396465 ) ( -0.000000000 -0.000000000 0.000000000 ) ( 0.793396465 -0.000000000 0.000000000 ) ( -0.000000000 0.793396465 -0.000000000 ) ( 0.793396465 -0.000000000 0.000000000 ) ( 0.000000000 0.000000000 -0.000000000 ) Raman tensor (A^2) atom # 1 pol. 1 -0.145527778197E-14 -0.183624055212E-14 0.110479203343E-14 -0.183624055212E-14 -0.218672630066E-14 -0.517164711954E+01 0.761925540300E-17 -0.517164711954E+01 0.739067774091E-15 atom # 1 pol. 2 -0.739067774091E-15 0.373343514747E-15 -0.517164711954E+01 0.761925540300E-17 0.108955352263E-14 -0.358105003941E-15 -0.517164711954E+01 -0.723829263285E-15 -0.739067774091E-15 atom # 1 pol. 3 0.110479203343E-14 -0.517164711954E+01 0.256768907081E-14 -0.517164711954E+01 -0.723829263285E-15 -0.761925540300E-17 0.110479203343E-14 -0.373343514747E-15 0.373343514747E-15 atom # 2 pol. 1 -0.115812682126E-14 -0.670494475464E-15 0.670494475464E-15 -0.103621873481E-14 -0.609540432240E-16 0.522713595387E+01 -0.792402561912E-15 0.522713595387E+01 0.140194299415E-14 atom # 2 pol. 2 0.426678302568E-15 -0.609540432240E-16 0.522713595387E+01 -0.115812682126E-14 -0.670494475464E-15 0.670494475464E-15 0.522713595387E+01 -0.426678302568E-15 0.426678302568E-15 atom # 2 pol. 3 -0.609540432240E-15 0.522713595387E+01 -0.134098895093E-14 0.522713595387E+01 -0.134098895093E-14 0.134098895093E-14 0.121908086448E-15 0.609540432240E-15 -0.609540432240E-15 Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 3.5 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.353E-07 iter # 2 total cpu time : 3.5 secs av.it.: 9.5 thresh= 9.671E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.567E-08 iter # 3 total cpu time : 3.6 secs av.it.: 9.4 thresh= 2.137E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.458E-11 iter # 4 total cpu time : 3.7 secs av.it.: 9.4 thresh= 7.388E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.239E-12 iter # 5 total cpu time : 3.8 secs av.it.: 9.3 thresh= 1.113E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 3.9 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.779E-08 iter # 2 total cpu time : 4.0 secs av.it.: 9.3 thresh= 2.404E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.039E-10 iter # 3 total cpu time : 4.1 secs av.it.: 9.2 thresh= 2.245E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.150E-11 iter # 4 total cpu time : 4.2 secs av.it.: 9.0 thresh= 6.442E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.507E-12 iter # 5 total cpu time : 4.3 secs av.it.: 9.1 thresh= 1.583E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.946E-16 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 ( 8.811591229 0.000000000 0.000000000 ) ( 0.000000000 8.811591229 0.000000000 ) ( 0.000000000 0.000000000 8.811591229 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 2.14176 -0.00000 0.00000 ) Ey ( -0.00000 2.14176 -0.00000 ) Ez ( 0.00000 -0.00000 2.14176 ) atom 2 As Ex ( -2.14332 -0.00000 -0.00000 ) Ey ( 0.00000 -2.14332 0.00000 ) Ez ( -0.00000 -0.00000 -2.14332 ) Effective charges (d P / du) in cartesian axis atom 1 Al Px ( 2.14189 0.00000 0.00000 ) Py ( -0.00000 2.14189 -0.00000 ) Pz ( 0.00000 -0.00000 2.14189 ) atom 2 As Px ( -2.14349 0.00000 0.00000 ) Py ( 0.00000 -2.14349 -0.00000 ) Pz ( 0.00000 -0.00000 -2.14349 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -0.149954 [THz] = -5.001935 [cm-1] freq ( 2) = -0.149954 [THz] = -5.001935 [cm-1] freq ( 3) = -0.149954 [THz] = -5.001935 [cm-1] freq ( 4) = 10.583040 [THz] = 353.012218 [cm-1] freq ( 5) = 10.583040 [THz] = 353.012218 [cm-1] freq ( 6) = 10.583040 [THz] = 353.012218 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: freq ( 1 - 3) = -5.0 [cm-1] --> T_2 G_15 P_4 I+R freq ( 4 - 6) = 353.0 [cm-1] --> T_2 G_15 P_4 I+R PHONON : 3.55s CPU 4.27s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.00s CPU 0.01s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 0.38s CPU 0.45s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.01s CPU 0.01s WALL ( 1 calls) RAMAN COEFFICIENTS, THIRD-ORDER CHI: dhdrhopsi : 1.41s CPU 1.75s WALL ( 1 calls) el_opt : 0.00s CPU 0.00s WALL ( 1 calls) dvpsi_e2 : 0.04s CPU 0.04s WALL ( 1 calls) solve_e2 : 0.80s CPU 0.97s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 0.74s CPU 0.85s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 0.74s CPU 0.85s WALL ( 1 calls) solve_linter : 0.63s CPU 0.72s WALL ( 2 calls) drhodv : 0.00s CPU 0.00s WALL ( 2 calls) add_zstar_ue : 0.11s CPU 0.12s WALL ( 2 calls) dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.74s CPU 0.85s WALL ( 1 calls) solve_linter : 0.63s CPU 0.72s WALL ( 2 calls) solve_linter : 0.63s CPU 0.72s WALL ( 2 calls) dvqpsi_us : 0.04s CPU 0.06s WALL ( 360 calls) ortho : 0.01s CPU 0.01s WALL ( 690 calls) cgsolve : 2.45s CPU 3.07s WALL ( 1230 calls) incdrhoscf : 0.08s CPU 0.10s WALL ( 810 calls) vpsifft : 0.06s CPU 0.03s WALL ( 240 calls) dv_of_drho : 0.01s CPU 0.01s WALL ( 90 calls) mix_pot : 0.00s CPU 0.01s WALL ( 21 calls) psymdvscf : 0.08s CPU 0.10s WALL ( 10 calls) dvqpsi_us : 0.04s CPU 0.06s WALL ( 360 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 360 calls) cgsolve : 2.45s CPU 3.07s WALL ( 1230 calls) ch_psi : 2.27s CPU 2.81s WALL ( 17648 calls) ch_psi : 2.27s CPU 2.81s WALL ( 17648 calls) h_psi : 1.92s CPU 2.47s WALL ( 21193 calls) last : 0.33s CPU 0.39s WALL ( 17648 calls) h_psi : 1.92s CPU 2.47s WALL ( 21193 calls) add_vuspsi : 0.11s CPU 0.11s WALL ( 21193 calls) incdrhoscf : 0.08s CPU 0.10s WALL ( 810 calls) General routines calbec : 0.38s CPU 0.39s WALL ( 43722 calls) fft : 0.01s CPU 0.01s WALL ( 274 calls) ffts : 0.00s CPU 0.01s WALL ( 372 calls) fftw : 1.56s CPU 1.95s WALL ( 153798 calls) davcio : 0.03s CPU 0.03s WALL ( 4293 calls) write_rec : 0.05s CPU 0.03s WALL ( 23 calls) PHONON : 3.55s CPU 4.27s WALL This run was terminated on: 13: 5:13 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=