Program PHONON v.6.0 (svn rev. 13239) starts on 11Jan2017 at 15: 5:31 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 1 processors Reading data from directory: /home/sponce/program/espresso/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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 475 163 61 6735 1459 331 Calculation of q = 0.0000000 0.0000000 0.0000000 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) 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 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 345.2084 ( 6735 G-vectors) FFT grid: ( 32, 32, 32) G cutoff = 124.2750 ( 1459 G-vectors) smooth 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 C read from file: ../../pseudo/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, O_h (m-3m) 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_2g G_25' G_5+ To be done Representation 2 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.8000 PHONON : 1.53s CPU 0.72s WALL Electric Fields Calculation iter # 1 total cpu time : 1.5 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.278E-08 iter # 2 total cpu time : 2.0 secs av.it.: 11.2 thresh= 1.130E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.625E-10 iter # 3 total cpu time : 2.4 secs av.it.: 11.4 thresh= 1.275E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.517E-12 iter # 4 total cpu time : 2.8 secs av.it.: 11.6 thresh= 2.742E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.183E-14 iter # 5 total cpu time : 3.3 secs av.it.: 11.0 thresh= 1.087E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.016E-18 End of electric fields calculation Dielectric constant in cartesian axis ( 5.756035041 -0.000000000 -0.000000000 ) ( -0.000000000 5.756035041 0.000000000 ) ( 0.000000000 0.000000000 5.756035041 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.04185 0.00000 -0.00000 ) Ey ( 0.00000 0.04185 -0.00000 ) Ez ( -0.00000 -0.00000 0.04185 ) atom 2 C Ex ( 0.04185 0.00000 0.00000 ) Ey ( 0.00000 0.04185 0.00000 ) Ez ( 0.00000 -0.00000 0.04185 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 3.9 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.395E-07 iter # 2 total cpu time : 4.4 secs av.it.: 11.2 thresh= 4.894E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.142E-10 iter # 3 total cpu time : 4.9 secs av.it.: 11.2 thresh= 2.853E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.547E-11 iter # 4 total cpu time : 5.3 secs av.it.: 10.3 thresh= 3.933E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-14 iter # 5 total cpu time : 5.8 secs av.it.: 11.3 thresh= 1.011E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.795E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 6.2 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.584E-07 iter # 2 total cpu time : 6.7 secs av.it.: 11.1 thresh= 3.980E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.465E-10 iter # 3 total cpu time : 7.1 secs av.it.: 10.3 thresh= 1.570E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-11 iter # 4 total cpu time : 7.6 secs av.it.: 10.5 thresh= 4.576E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.331E-15 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 ( 5.756035041 -0.000000000 -0.000000000 ) ( -0.000000000 5.756035041 0.000000000 ) ( 0.000000000 0.000000000 5.756035041 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.04185 0.00000 -0.00000 ) Ey ( 0.00000 0.04185 -0.00000 ) Ez ( -0.00000 -0.00000 0.04185 ) atom 2 C Ex ( 0.04185 0.00000 0.00000 ) Ey ( 0.00000 0.04185 0.00000 ) Ez ( 0.00000 -0.00000 0.04185 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.707792 [THz] = 23.609391 [cm-1] freq ( 2) = 0.707792 [THz] = 23.609391 [cm-1] freq ( 3) = 0.707792 [THz] = 23.609391 [cm-1] freq ( 4) = 38.441607 [THz] = 1282.273970 [cm-1] freq ( 5) = 38.441607 [THz] = 1282.273970 [cm-1] freq ( 6) = 38.441607 [THz] = 1282.273970 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 23.6 [cm-1] --> T_1u G_15 G_4- I freq ( 4 - 6) = 1282.3 [cm-1] --> T_2g G_25' G_5+ R PHONON : 18.06s CPU 7.56s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.66s CPU 0.29s WALL ( 1 calls) phq_init : 0.66s CPU 0.29s WALL ( 1 calls) init_vloc : 0.02s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.54s CPU 0.27s WALL ( 1 calls) newd : 0.01s CPU 0.00s WALL ( 1 calls) dvanqq : 0.08s CPU 0.04s WALL ( 1 calls) drho : 0.22s CPU 0.09s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 6.32s CPU 2.56s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.68s CPU 0.28s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.10s CPU 0.04s WALL ( 1 calls) phqscf : 9.52s CPU 4.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 9.52s CPU 4.00s WALL ( 1 calls) solve_linter : 9.51s CPU 3.99s WALL ( 2 calls) drhodv : 0.01s CPU 0.01s WALL ( 2 calls) dynmat0 : 0.10s CPU 0.04s WALL ( 1 calls) dynmat_us : 0.08s CPU 0.03s WALL ( 1 calls) d2ionq : 0.03s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.08s CPU 0.03s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 9.52s CPU 4.00s WALL ( 1 calls) solve_linter : 9.51s CPU 3.99s WALL ( 2 calls) solve_linter : 9.51s CPU 3.99s WALL ( 2 calls) dvqpsi_us : 0.37s CPU 0.13s WALL ( 120 calls) ortho : 0.07s CPU 0.03s WALL ( 450 calls) cgsolve : 9.22s CPU 3.78s WALL ( 450 calls) incdrhoscf : 0.60s CPU 0.24s WALL ( 450 calls) addusddens : 0.40s CPU 0.14s WALL ( 11 calls) vpsifft : 0.24s CPU 0.11s WALL ( 210 calls) dv_of_drho : 0.10s CPU 0.06s WALL ( 45 calls) mix_pot : 0.08s CPU 0.05s WALL ( 14 calls) psymdvscf : 2.79s CPU 1.16s WALL ( 9 calls) newdq : 0.39s CPU 0.20s WALL ( 14 calls) adddvscf : 0.12s CPU 0.05s WALL ( 330 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 0.37s CPU 0.13s WALL ( 120 calls) dvqpsi_us_on : 0.16s CPU 0.06s WALL ( 120 calls) cgsolve : 9.22s CPU 3.78s WALL ( 450 calls) ch_psi : 8.82s CPU 3.58s WALL ( 5692 calls) ch_psi : 8.82s CPU 3.58s WALL ( 5692 calls) h_psi : 7.56s CPU 3.04s WALL ( 5692 calls) last : 0.72s CPU 0.32s WALL ( 5692 calls) h_psi : 7.56s CPU 3.04s WALL ( 5692 calls) add_vuspsi : 0.22s CPU 0.09s WALL ( 5692 calls) incdrhoscf : 0.60s CPU 0.24s WALL ( 450 calls) addusdbec : 0.03s CPU 0.01s WALL ( 510 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 0.50s CPU 0.19s WALL ( 14184 calls) fft : 0.30s CPU 0.15s WALL ( 328 calls) ffts : 0.01s CPU 0.02s WALL ( 232 calls) fftw : 6.41s CPU 2.54s WALL ( 47552 calls) davcio : 0.08s CPU 0.05s WALL ( 2279 calls) write_rec : 0.05s CPU 0.02s WALL ( 16 calls) PHONON : 18.06s CPU 7.56s WALL This run was terminated on: 15: 5:39 11Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=