Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 0: 1:23 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/silicon.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 63 63 21 682 682 132 Max 64 64 22 686 686 135 Sum 253 253 85 2733 2733 531 Calculation of q = 1.0000000 0.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 63 27 682 682 181 Max 64 64 28 686 686 182 Sum 253 253 109 2733 2733 725 Title: phonons of si at X, single mode bravais-lattice index = 2 lattice parameter (alat) = 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 ( 1 1 0 0 0 0) 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 alat) 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/alat) 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.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 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, found Cartesian axes site n. atom positions (alat 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= 256 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 0.26Mb Estimated total allocated dynamical RAM > 1.05Mb The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/silicon.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 1.3 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 5.9568 Writing output data file silicon.save phonons of si at X, single mode bravais-lattice index = 2 lattice parameter (alat) = 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 ( 1 1 0 0 0 0) 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 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 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 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 189.7462 ( 683 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 256 PseudoPot. # 1 for Si read from file: ./Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 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 6 irreducible representations Representation 1 1 modes - Not done in this run Representation 2 1 modes - Not done in this run Representation 3 1 modes - To be done Representation 4 1 modes - Not done in this run Representation 5 1 modes - Not done in this run Representation 6 1 modes - Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.61s CPU 1.73s WALL Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2.0 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.813E-06 iter # 2 total cpu time : 2.4 secs av.it.: 8.6 thresh= 2.795E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.139E-06 iter # 3 total cpu time : 2.8 secs av.it.: 8.2 thresh= 1.463E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.103E-10 iter # 4 total cpu time : 3.2 secs av.it.: 8.2 thresh= 2.665E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-11 iter # 5 total cpu time : 3.6 secs av.it.: 8.0 thresh= 3.435E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-14 iter # 6 total cpu time : 4.0 secs av.it.: 8.5 thresh= 1.447E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.134E-16 End of self-consistent calculation Convergence has been achieved Dynamical matrix: 3 1 0.000000 0.000000 3 2 0.000000 0.000000 3 3 0.244348 0.000000 3 4 0.000000 0.000000 3 5 -0.202438 -0.000000 3 6 -0.000000 -0.000000 PHONON : 3.62s CPU 4.01s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.00s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.03s CPU 0.03s WALL ( 1 calls) phqscf : 2.00s CPU 2.28s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.00s CPU 2.28s WALL ( 1 calls) solve_linter : 1.99s CPU 2.27s WALL ( 1 calls) drhodv : 0.01s CPU 0.01s WALL ( 1 calls) dynmat0 : 0.03s CPU 0.03s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.03s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.03s WALL ( 1 calls) phqscf : 2.00s CPU 2.28s WALL ( 1 calls) solve_linter : 1.99s CPU 2.27s WALL ( 1 calls) solve_linter : 1.99s CPU 2.27s WALL ( 1 calls) dvqpsi_us : 0.04s CPU 0.04s WALL ( 128 calls) ortho : 0.02s CPU 0.01s WALL ( 768 calls) cgsolve : 1.61s CPU 1.85s WALL ( 768 calls) incdrhoscf : 0.19s CPU 0.15s WALL ( 768 calls) vpsifft : 0.10s CPU 0.13s WALL ( 640 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.00s WALL ( 6 calls) psymdvscf : 0.00s CPU 0.01s WALL ( 6 calls) dvqpsi_us : 0.04s CPU 0.04s WALL ( 128 calls) dvqpsi_us_on : 0.01s CPU 0.00s WALL ( 128 calls) cgsolve : 1.61s CPU 1.85s WALL ( 768 calls) ch_psi : 1.49s CPU 1.73s WALL ( 6778 calls) ch_psi : 1.49s CPU 1.73s WALL ( 6778 calls) h_psi : 1.91s CPU 2.21s WALL ( 10250 calls) last : 0.22s CPU 0.23s WALL ( 6778 calls) h_psi : 1.91s CPU 2.21s WALL ( 10250 calls) add_vuspsi : 0.10s CPU 0.10s WALL ( 10250 calls) incdrhoscf : 0.19s CPU 0.15s WALL ( 768 calls) General routines calbec : 0.28s CPU 0.27s WALL ( 18820 calls) fft : 0.00s CPU 0.00s WALL ( 25 calls) ffts : 0.01s CPU 0.00s WALL ( 134 calls) fftw : 1.52s CPU 1.85s WALL ( 88300 calls) davcio : 0.02s CPU 0.03s WALL ( 4518 calls) write_rec : 0.01s CPU 0.01s WALL ( 7 calls) PHONON : 3.62s CPU 4.02s WALL This run was terminated on: 0: 1:27 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=