Program PHONON v.6.0 (svn rev. 13239) starts on 11Jan2017 at 15: 6:13 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/test-suite/..//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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 253 253 109 2733 2733 725 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: ../../pseudo/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= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000 k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000 k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000 k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000 k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000 k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000 k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000 k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000 k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000 k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000 k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000 k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000 k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000 k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000 k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000 k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 1.03MB The potential is recalculated from file : /home/sponce/program/espresso/test-suite/..//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 1.4 secs End of band structure calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -5.6039 4.6468 5.9568 5.9568 k = 1.1250 0.1250 0.1250 ( 343 PWs) bands (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.1250 0.1250 0.3750 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0784 3.2106 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.1250 0.1250 0.6250 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0784 3.2106 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.1250 0.3750 0.3750 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0784 3.2106 k = 1.1250 0.3750 0.8750 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.1250 0.6250 0.6250 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -4.0849 0.2304 5.1432 5.1432 k = 1.3750 0.3750 0.3750 ( 343 PWs) bands (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750 0.1250 0.1250 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.3750 0.1250 0.1250 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.6250 0.1250 0.1250 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.6250 0.1250 0.1250 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.8750 0.1250 0.1250 ( 343 PWs) bands (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.8750 0.1250 0.1250 ( 335 PWs) bands (ev): -5.6039 4.6468 5.9568 5.9568 k = 0.3750 0.3750 0.1250 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.3750 0.3750 0.1250 ( 340 PWs) bands (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.3750 0.6250 0.1250 ( 340 PWs) bands (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.3750 0.6250 0.1250 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.6250 0.1250 0.3750 ( 340 PWs) bands (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.6250 0.1250 0.3750 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.3750 0.8750 0.1250 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0784 3.2106 k = 1.3750 0.8750 0.1250 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0784 3.2106 k = 0.8750 0.1250 0.3750 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0784 3.2106 k = 1.8750 0.1250 0.3750 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.6250 0.6250 0.1250 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.6250 0.6250 0.1250 ( 340 PWs) bands (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.6250 0.3750 0.3750 ( 343 PWs) bands (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.6250 0.3750 0.3750 ( 350 PWs) bands (ev): -4.0849 0.2304 5.1432 5.1432 highest occupied level (ev): 5.9568 Writing output data file silicon.save 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 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000 k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000 k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000 k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000 k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000 k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000 k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000 k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000 k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000 k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000 k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000 k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000 k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000 k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000 k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000 k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 PseudoPot. # 1 for Si read from file: ../../pseudo/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 3 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 2 modes - To be done Alpha used in Ewald sum = 0.7000 PHONON : 4.01s CPU 1.65s WALL Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 2.3 secs av.it.: 4.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.213E-08 iter # 2 total cpu time : 3.3 secs av.it.: 9.3 thresh= 1.101E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.490E-10 iter # 3 total cpu time : 4.3 secs av.it.: 8.7 thresh= 2.343E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.016E-11 iter # 4 total cpu time : 5.3 secs av.it.: 8.7 thresh= 4.489E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.420E-14 iter # 5 total cpu time : 6.3 secs av.it.: 9.5 thresh= 1.556E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.845E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 7.1 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.903E-06 iter # 2 total cpu time : 8.2 secs av.it.: 9.2 thresh= 1.976E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.076E-06 iter # 3 total cpu time : 9.2 secs av.it.: 8.8 thresh= 1.037E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-10 iter # 4 total cpu time : 10.2 secs av.it.: 8.6 thresh= 1.327E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.736E-12 iter # 5 total cpu time : 11.6 secs av.it.: 8.7 thresh= 1.318E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.404E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 12.3 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.862E-05 iter # 2 total cpu time : 13.7 secs av.it.: 8.9 thresh= 4.315E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.537E-05 iter # 3 total cpu time : 14.8 secs av.it.: 8.3 thresh= 5.036E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.182E-09 iter # 4 total cpu time : 15.7 secs av.it.: 8.8 thresh= 7.198E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.485E-11 iter # 5 total cpu time : 16.7 secs av.it.: 8.6 thresh= 8.651E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.235E-12 iter # 6 total cpu time : 17.6 secs av.it.: 8.6 thresh= 1.495E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.083E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 4.209792 [THz] = 140.423562 [cm-1] freq ( 2) = 4.209792 [THz] = 140.423562 [cm-1] freq ( 3) = 12.237956 [THz] = 408.214258 [cm-1] freq ( 4) = 12.237956 [THz] = 408.214258 [cm-1] freq ( 5) = 13.745728 [THz] = 458.508146 [cm-1] freq ( 6) = 13.745728 [THz] = 458.508146 [cm-1] ************************************************************************** init_run : 0.05s CPU 0.02s WALL ( 1 calls) electrons : 3.39s CPU 1.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 3.39s CPU 1.38s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.03s WALL ( 460 calls) cegterg : 2.88s CPU 1.16s WALL ( 40 calls) Called by sum_band: Called by *egterg: h_psi : 30.28s CPU 11.86s WALL ( 6491 calls) g_psi : 0.01s CPU 0.01s WALL ( 464 calls) cdiaghg : 0.59s CPU 0.31s WALL ( 504 calls) Called by h_psi: h_psi:pot : 30.13s CPU 11.81s WALL ( 6491 calls) h_psi:calbec : 0.32s CPU 0.14s WALL ( 6491 calls) vloc_psi : 29.32s CPU 11.50s WALL ( 6491 calls) add_vuspsi : 0.29s CPU 0.10s WALL ( 6491 calls) General routines calbec : 0.47s CPU 0.20s WALL ( 13118 calls) fft : 0.09s CPU 0.03s WALL ( 103 calls) ffts : 0.09s CPU 0.04s WALL ( 138 calls) fftw : 33.50s CPU 13.24s WALL ( 57942 calls) davcio : 0.08s CPU 0.03s WALL ( 2750 calls) Parallel routines fft_scatter : 1.20s CPU 0.45s WALL ( 58183 calls) PHONON : 43.36s CPU 17.64s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.06s CPU 0.03s WALL ( 1 calls) phq_init : 0.06s CPU 0.03s WALL ( 1 calls) init_vloc : 0.01s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.03s CPU 0.01s WALL ( 1 calls) phqscf : 39.35s CPU 15.99s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 39.35s CPU 15.99s WALL ( 1 calls) solve_linter : 39.28s CPU 15.96s WALL ( 3 calls) drhodv : 0.05s CPU 0.02s WALL ( 3 calls) dynmat0 : 0.03s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.01s WALL ( 1 calls) d2ionq : 0.01s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.01s WALL ( 1 calls) phqscf : 39.35s CPU 15.99s WALL ( 1 calls) solve_linter : 39.28s CPU 15.96s WALL ( 3 calls) solve_linter : 39.28s CPU 15.96s WALL ( 3 calls) dvqpsi_us : 0.80s CPU 0.31s WALL ( 120 calls) ortho : 0.06s CPU 0.02s WALL ( 640 calls) cgsolve : 31.98s CPU 13.04s WALL ( 640 calls) incdrhoscf : 3.05s CPU 1.27s WALL ( 640 calls) vpsifft : 2.61s CPU 1.02s WALL ( 520 calls) dv_of_drho : 0.09s CPU 0.03s WALL ( 32 calls) mix_pot : 0.03s CPU 0.01s WALL ( 16 calls) psymdvscf : 0.40s CPU 0.16s WALL ( 16 calls) dvqpsi_us : 0.80s CPU 0.31s WALL ( 120 calls) dvqpsi_us_on : 0.05s CPU 0.03s WALL ( 120 calls) cgsolve : 31.98s CPU 13.04s WALL ( 640 calls) ch_psi : 28.78s CPU 11.30s WALL ( 5947 calls) ch_psi : 28.78s CPU 11.30s WALL ( 5947 calls) h_psi : 30.28s CPU 11.86s WALL ( 6491 calls) last : 0.82s CPU 0.30s WALL ( 5947 calls) h_psi : 30.28s CPU 11.86s WALL ( 6491 calls) add_vuspsi : 0.29s CPU 0.10s WALL ( 6491 calls) incdrhoscf : 3.05s CPU 1.27s WALL ( 640 calls) General routines calbec : 0.47s CPU 0.20s WALL ( 13118 calls) fft : 0.09s CPU 0.03s WALL ( 103 calls) ffts : 0.09s CPU 0.04s WALL ( 138 calls) fftw : 33.50s CPU 13.24s WALL ( 57942 calls) davcio : 0.08s CPU 0.03s WALL ( 2750 calls) write_rec : 0.08s CPU 0.03s WALL ( 19 calls) PHONON : 43.36s CPU 17.64s WALL This run was terminated on: 15: 6:30 11Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=