Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:28:17 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/carbon.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 file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 40 15 1683 362 82 Max 119 41 16 1684 366 83 Sum 475 163 61 6735 1459 331 Calculation of q = 0.0000000 0.0000000 0.0000000 phonons of C at Gamma bravais-lattice index = 2 lattice parameter (alat) = 6.7400 a.u. unit-cell volume = 76.5455 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Noncollinear calculation without spin-orbit celldm(1)= 6.74000 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 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 24 Sym.Ops. (no q -> -q+G ) G cutoff = 345.2084 ( 1684 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 124.2750 ( 366 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0468750 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0468750 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0468750 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0468750 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0468750 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0468750 k( 11) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0156250 k( 12) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0468750 k( 13) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0468750 k( 14) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0468750 k( 15) = ( 0.1250000 -0.6250000 -0.1250000), wk = 0.0468750 k( 16) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0937500 k( 17) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0937500 k( 18) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0468750 k( 19) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0156250 k( 20) = ( -0.3750000 0.3750000 -1.1250000), wk = 0.0468750 PseudoPot. # 1 for C read from file: ./C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, T_d (-43m) point group: Electric field: Dielectric constant Born effective charges as d Force / d E 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 = 2.8000 PHONON : 0.57s CPU 0.68s WALL Electric Fields Calculation iter # 1 total cpu time : 2.9 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.236E-09 iter # 2 total cpu time : 4.1 secs av.it.: 12.4 thresh= 3.516E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.573E-11 iter # 3 total cpu time : 5.3 secs av.it.: 12.5 thresh= 3.966E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.271E-13 iter # 4 total cpu time : 6.5 secs av.it.: 12.6 thresh= 8.527E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.145E-15 End of electric fields calculation Dielectric constant in cartesian axis ( 5.755937720 -0.000000000 -0.000000000 ) ( -0.000000000 5.755937720 0.000000000 ) ( -0.000000000 -0.000000000 5.755937720 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.04196 -0.00000 -0.00000 ) Ey ( -0.00000 0.04196 -0.00000 ) Ez ( -0.00000 -0.00000 0.04196 ) atom 2 C Ex ( 0.04194 -0.00000 -0.00000 ) Ey ( 0.00000 0.04194 -0.00000 ) Ez ( -0.00000 -0.00000 0.04194 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 8.1 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.925E-08 iter # 2 total cpu time : 9.4 secs av.it.: 12.8 thresh= 1.388E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.163E-11 iter # 3 total cpu time : 10.6 secs av.it.: 12.6 thresh= 7.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-12 iter # 4 total cpu time : 11.8 secs av.it.: 11.9 thresh= 1.327E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.926E-14 iter # 5 total cpu time : 13.0 secs av.it.: 11.7 thresh= 1.981E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.248E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 14.0 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.925E-08 iter # 2 total cpu time : 15.2 secs av.it.: 12.8 thresh= 1.387E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.088E-11 iter # 3 total cpu time : 16.4 secs av.it.: 12.4 thresh= 7.133E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-12 iter # 4 total cpu time : 17.7 secs av.it.: 11.8 thresh= 1.305E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.928E-14 iter # 5 total cpu time : 19.3 secs av.it.: 11.8 thresh= 1.982E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.240E-17 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 ( 5.755937720 -0.000000000 -0.000000000 ) ( -0.000000000 5.755937720 0.000000000 ) ( -0.000000000 -0.000000000 5.755937720 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.04196 -0.00000 -0.00000 ) Ey ( -0.00000 0.04196 -0.00000 ) Ez ( -0.00000 -0.00000 0.04196 ) atom 2 C Ex ( 0.04194 -0.00000 -0.00000 ) Ey ( 0.00000 0.04194 -0.00000 ) Ez ( -0.00000 -0.00000 0.04194 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.574223 [THz] = 19.154017 [cm-1] freq ( 2) = 0.574223 [THz] = 19.154017 [cm-1] freq ( 3) = 0.574223 [THz] = 19.154017 [cm-1] freq ( 4) = 38.442176 [THz] = 1282.292969 [cm-1] freq ( 5) = 38.442176 [THz] = 1282.292969 [cm-1] freq ( 6) = 38.442176 [THz] = 1282.292969 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) [T_d (-43m) ] magnetic point group: freq ( 1 - 3) = 19.2 [cm-1] --> T_2 G_15 P_4 I+R freq ( 4 - 6) = 1282.3 [cm-1] --> T_2 G_15 P_4 I+R PHONON : 16.51s CPU 19.57s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.03s WALL ( 1 calls) phq_init : 0.26s CPU 0.30s WALL ( 1 calls) phq_init : 0.26s CPU 0.30s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.10s CPU 0.13s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) dvanqq : 0.04s CPU 0.05s WALL ( 1 calls) drho : 0.12s CPU 0.14s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 5.00s CPU 5.78s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.62s CPU 0.70s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.03s CPU 0.04s WALL ( 1 calls) phqscf : 10.30s CPU 12.37s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.02s WALL ( 1 calls) phqscf : 10.30s CPU 12.37s WALL ( 1 calls) solve_linter : 10.25s CPU 12.17s WALL ( 2 calls) drhodv : 0.05s CPU 0.19s WALL ( 2 calls) dynmat0 : 0.03s CPU 0.04s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 10.30s CPU 12.37s WALL ( 1 calls) solve_linter : 10.25s CPU 12.17s WALL ( 2 calls) solve_linter : 10.25s CPU 12.17s WALL ( 2 calls) dvqpsi_us : 0.20s CPU 0.26s WALL ( 240 calls) ortho : 0.15s CPU 0.16s WALL ( 900 calls) cgsolve : 9.88s CPU 11.56s WALL ( 900 calls) incdrhoscf : 0.50s CPU 0.69s WALL ( 900 calls) addusddens : 0.14s CPU 0.15s WALL ( 12 calls) vpsifft : 0.24s CPU 0.31s WALL ( 480 calls) dv_of_drho : 0.08s CPU 0.14s WALL ( 45 calls) mix_pot : 0.06s CPU 0.11s WALL ( 14 calls) psymdvscf : 0.57s CPU 0.66s WALL ( 10 calls) newdq : 0.17s CPU 0.28s WALL ( 14 calls) adddvscf : 0.02s CPU 0.05s WALL ( 660 calls) drhodvus : 0.02s CPU 0.03s WALL ( 2 calls) dvqpsi_us : 0.20s CPU 0.26s WALL ( 240 calls) dvqpsi_us_on : 0.09s CPU 0.12s WALL ( 240 calls) cgsolve : 9.88s CPU 11.56s WALL ( 900 calls) ch_psi : 9.46s CPU 11.09s WALL ( 12406 calls) ch_psi : 9.46s CPU 11.09s WALL ( 12406 calls) h_psi : 7.16s CPU 8.32s WALL ( 12406 calls) last : 1.71s CPU 2.08s WALL ( 12406 calls) h_psi : 7.16s CPU 8.32s WALL ( 12406 calls) add_vuspsi : 0.61s CPU 0.61s WALL ( 12406 calls) incdrhoscf : 0.50s CPU 0.69s WALL ( 900 calls) drhodvus : 0.02s CPU 0.03s WALL ( 2 calls) General routines calbec : 1.44s CPU 1.90s WALL ( 30412 calls) fft : 0.18s CPU 0.38s WALL ( 898 calls) ffts : 0.02s CPU 0.02s WALL ( 634 calls) fftw : 4.70s CPU 5.67s WALL ( 410064 calls) davcio : 0.07s CPU 0.10s WALL ( 4442 calls) write_rec : 0.02s CPU 0.04s WALL ( 16 calls) PHONON : 16.51s CPU 19.57s WALL This run was terminated on: 16:28:37 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=