Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:43:37 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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 115 40 15 1641 351 82 Max 117 41 16 1642 354 83 Sum 463 163 61 6567 1411 331 Check: negative/imaginary core charge= -0.000005 0.000000 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 115 40 21 1641 351 132 Max 117 41 22 1642 354 135 Sum 463 163 85 6567 1411 531 Title: phonons of C at X bravais-lattice index = 2 lattice parameter (alat) = 6.6800 a.u. unit-cell volume = 74.5194 (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 = 27.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.680000 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 C read from file: ./C.pz-kjpaw.UPF MD5 check sum: 414e6e825ae75add557e798061b49a04 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C 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) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1250000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1250000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1250000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1250000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0625000 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0625000 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0625000 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.1250000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.1250000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.1250000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.1250000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0625000 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 Dense grid: 6567 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.77Mb Estimated total allocated dynamical RAM > 3.06Mb Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/carbon.save/charge-density.dat Starting wfc are 8 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.4 secs End of band structure calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.6538 11.2130 13.0027 13.0027 k = 0.8750 0.1250 0.1250 ( 178 PWs) bands (ev): -0.9281 2.9486 6.1002 7.5711 k =-0.3750 0.3750-0.1250 ( 173 PWs) bands (ev): -5.3443 5.7928 9.2182 11.8188 k = 0.6250 0.3750-0.1250 ( 175 PWs) bands (ev): -3.1174 3.6701 7.2810 9.4825 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): -2.1992 0.8512 9.4650 10.0574 k = 1.3750-0.3750 0.6250 ( 172 PWs) bands (ev): -2.1992 0.8512 9.4650 10.0574 k = 0.1250-0.1250 0.3750 ( 172 PWs) bands (ev): -6.4897 8.5250 10.7067 11.6521 k = 1.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -0.1270 2.3914 5.0210 7.1187 k =-0.1250 0.6250 0.1250 ( 180 PWs) bands (ev): -4.2071 6.0838 8.3417 8.6814 k = 0.8750 0.6250 0.1250 ( 180 PWs) bands (ev): -0.1270 2.3914 5.0210 7.1187 k = 0.6250-0.1250 0.8750 ( 180 PWs) bands (ev): -0.1270 2.3914 5.0210 7.1187 k = 1.6250-0.1250 0.8750 ( 180 PWs) bands (ev): -0.1270 2.3914 5.0210 7.1187 k = 0.3750 0.1250 0.6250 ( 175 PWs) bands (ev): -3.1174 3.6701 7.2810 9.4825 k = 1.3750 0.1250 0.6250 ( 178 PWs) bands (ev): -1.1767 1.8657 5.7621 9.3468 k =-0.1250-0.8750 0.1250 ( 178 PWs) bands (ev): -0.9281 2.9486 6.1002 7.5711 k = 0.8750-0.8750 0.1250 ( 178 PWs) bands (ev): -0.9281 2.9486 6.1002 7.5711 k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev): -4.2308 2.7971 11.0868 11.0868 k = 0.6250 0.3750 0.3750 ( 172 PWs) bands (ev): -2.1992 0.8512 9.4650 10.0574 k = 0.3750-0.3750 1.1250 ( 178 PWs) bands (ev): -1.1767 1.8657 5.7621 9.3468 k = 1.3750-0.3750 1.1250 ( 175 PWs) bands (ev): -3.1174 3.6701 7.2810 9.4825 k =-0.1250-0.3750 0.3750 ( 173 PWs) bands (ev): -5.3443 5.7928 9.2182 11.8188 k = 0.8750-0.3750 0.3750 ( 178 PWs) bands (ev): -1.1767 1.8657 5.7621 9.3468 k = 0.6250 0.3750-0.3750 ( 172 PWs) bands (ev): -2.1992 0.8512 9.4650 10.0574 k = 1.6250 0.3750-0.3750 ( 177 PWs) bands (ev): -4.2308 2.7971 11.0868 11.0868 k = 0.3750 0.1250-0.1250 ( 172 PWs) bands (ev): -6.4897 8.5250 10.7067 11.6521 k = 1.3750 0.1250-0.1250 ( 180 PWs) bands (ev): -4.2071 6.0838 8.3417 8.6814 k = 0.6250 0.1250-0.1250 ( 180 PWs) bands (ev): -4.2071 6.0838 8.3417 8.6814 k = 1.6250 0.1250-0.1250 ( 172 PWs) bands (ev): -6.4897 8.5250 10.7067 11.6521 k =-0.1250 0.8750 0.6250 ( 180 PWs) bands (ev): -0.1270 2.3914 5.0210 7.1187 k = 0.8750 0.8750 0.6250 ( 172 PWs) bands (ev): -6.4897 8.5250 10.7067 11.6521 k = 0.8750 0.6250-0.1250 ( 180 PWs) bands (ev): -0.1270 2.3914 5.0210 7.1187 k = 1.8750 0.6250-0.1250 ( 180 PWs) bands (ev): -4.2071 6.0838 8.3417 8.6814 k = 0.1250 0.6250 0.3750 ( 175 PWs) bands (ev): -3.1174 3.6701 7.2810 9.4825 k = 1.1250 0.6250 0.3750 ( 175 PWs) bands (ev): -3.1174 3.6701 7.2810 9.4825 k = 0.6250 0.3750 0.1250 ( 175 PWs) bands (ev): -3.1174 3.6701 7.2810 9.4825 k = 1.6250 0.3750 0.1250 ( 173 PWs) bands (ev): -5.3443 5.7928 9.2182 11.8188 k =-0.8750 0.1250-0.1250 ( 178 PWs) bands (ev): -0.9281 2.9486 6.1002 7.5711 k = 0.1250 0.1250-0.1250 ( 172 PWs) bands (ev): -7.6538 11.2130 13.0027 13.0027 k = 1.1250 0.3750-0.3750 ( 178 PWs) bands (ev): -1.1767 1.8657 5.7621 9.3468 k = 2.1250 0.3750-0.3750 ( 173 PWs) bands (ev): -5.3443 5.7928 9.2182 11.8188 highest occupied level (ev): 13.0027 Writing output data file carbon.save phonons of C at X bravais-lattice index = 2 lattice parameter (alat) = 6.6800 a.u. unit-cell volume = 74.5194 (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)= 6.68000 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 = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 339.0896 ( 1642 G-vectors) FFT grid: ( 32, 32, 32) G cutoff = 122.0722 ( 354 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1250000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1250000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1250000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1250000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0625000 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0625000 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0625000 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.1250000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.1250000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.1250000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.1250000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0625000 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 PseudoPot. # 1 for C read from file: ./C.pz-kjpaw.UPF MD5 check sum: 414e6e825ae75add557e798061b49a04 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 = 2.8000 PHONON : 1.12s CPU 1.43s WALL Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 1.8 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.331E-08 iter # 2 total cpu time : 2.1 secs av.it.: 11.2 thresh= 1.825E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.995E-09 iter # 3 total cpu time : 2.4 secs av.it.: 11.0 thresh= 5.472E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.689E-10 iter # 4 total cpu time : 2.8 secs av.it.: 10.2 thresh= 1.640E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.900E-13 iter # 5 total cpu time : 3.1 secs av.it.: 11.5 thresh= 6.245E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.037E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 3.4 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.887E-06 iter # 2 total cpu time : 3.7 secs av.it.: 11.3 thresh= 1.699E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.048E-08 iter # 3 total cpu time : 4.0 secs av.it.: 11.0 thresh= 2.459E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.374E-10 iter # 4 total cpu time : 4.4 secs av.it.: 10.9 thresh= 2.894E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.209E-11 iter # 5 total cpu time : 4.6 secs av.it.: 9.1 thresh= 7.217E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.822E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 4.9 secs av.it.: 7.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-05 iter # 2 total cpu time : 5.3 secs av.it.: 11.1 thresh= 3.940E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.905E-06 iter # 3 total cpu time : 5.6 secs av.it.: 10.5 thresh= 3.147E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.810E-08 iter # 4 total cpu time : 6.1 secs av.it.: 10.5 thresh= 1.952E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.355E-10 iter # 5 total cpu time : 6.4 secs av.it.: 10.2 thresh= 2.087E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.463E-11 iter # 6 total cpu time : 6.7 secs av.it.: 9.8 thresh= 4.963E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.768E-14 iter # 7 total cpu time : 7.1 secs av.it.: 10.4 thresh= 3.125E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.784E-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) = 23.718499 [THz] = 791.163955 [cm-1] freq ( 2) = 23.718499 [THz] = 791.163955 [cm-1] freq ( 3) = 31.976134 [THz] = 1066.609020 [cm-1] freq ( 4) = 31.976134 [THz] = 1066.609020 [cm-1] freq ( 5) = 36.055300 [THz] = 1202.675339 [cm-1] freq ( 6) = 36.055300 [THz] = 1202.675339 [cm-1] ************************************************************************** init_run : 0.11s CPU 0.16s WALL ( 1 calls) electrons : 0.19s CPU 0.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 0.19s CPU 0.27s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 2 calls) newd : 0.00s CPU 0.01s WALL ( 2 calls) PAW_pot : 0.02s CPU 0.04s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 520 calls) cegterg : 0.17s CPU 0.23s WALL ( 40 calls) Called by sum_band: Called by *egterg: h_psi : 1.34s CPU 1.95s WALL ( 8641 calls) s_psi : 0.18s CPU 0.24s WALL ( 17414 calls) g_psi : 0.00s CPU 0.00s WALL ( 468 calls) cdiaghg : 0.04s CPU 0.06s WALL ( 508 calls) Called by h_psi: h_psi:pot : 1.33s CPU 1.94s WALL ( 8641 calls) h_psi:calbec : 0.13s CPU 0.23s WALL ( 8641 calls) vloc_psi : 1.06s CPU 1.55s WALL ( 8641 calls) add_vuspsi : 0.12s CPU 0.13s WALL ( 8641 calls) General routines calbec : 0.31s CPU 0.48s WALL ( 18974 calls) fft : 0.06s CPU 0.15s WALL ( 341 calls) ffts : 0.01s CPU 0.01s WALL ( 220 calls) fftw : 0.94s CPU 1.42s WALL ( 72498 calls) interpolate : 0.02s CPU 0.04s WALL ( 76 calls) davcio : 0.03s CPU 0.04s WALL ( 3040 calls) Parallel routines fft_scatter : 0.50s CPU 0.87s WALL ( 73059 calls) PHONON : 5.17s CPU 7.09s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.31s CPU 0.41s WALL ( 1 calls) phq_init : 0.31s CPU 0.41s WALL ( 1 calls) set_drhoc : 0.14s CPU 0.14s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.14s CPU 0.17s WALL ( 2 calls) newd : 0.00s CPU 0.01s WALL ( 2 calls) dvanqq : 0.04s CPU 0.05s WALL ( 1 calls) drho : 0.04s CPU 0.07s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.11s CPU 0.15s WALL ( 1 calls) phqscf : 4.05s CPU 5.64s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.02s WALL ( 1 calls) phqscf : 4.05s CPU 5.64s WALL ( 1 calls) solve_linter : 4.04s CPU 5.61s WALL ( 3 calls) drhodv : 0.01s CPU 0.02s WALL ( 3 calls) dynmat0 : 0.11s CPU 0.15s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.02s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.09s CPU 0.10s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.02s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 4.05s CPU 5.64s WALL ( 1 calls) solve_linter : 4.04s CPU 5.61s WALL ( 3 calls) solve_linter : 4.04s CPU 5.61s WALL ( 3 calls) dvqpsi_us : 0.04s CPU 0.05s WALL ( 120 calls) ortho : 0.05s CPU 0.04s WALL ( 680 calls) cgsolve : 1.84s CPU 2.65s WALL ( 680 calls) incdrhoscf : 0.07s CPU 0.14s WALL ( 680 calls) addusddens : 0.09s CPU 0.16s WALL ( 20 calls) vpsifft : 0.08s CPU 0.09s WALL ( 560 calls) dv_of_drho : 0.02s CPU 0.05s WALL ( 34 calls) mix_pot : 0.03s CPU 0.04s WALL ( 17 calls) psymdvscf : 0.97s CPU 1.16s WALL ( 17 calls) newdq : 0.12s CPU 0.15s WALL ( 17 calls) adddvscf : 0.01s CPU 0.01s WALL ( 560 calls) drhodvus : 0.00s CPU 0.00s WALL ( 3 calls) dvqpsi_us : 0.04s CPU 0.05s WALL ( 120 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 120 calls) cgsolve : 1.84s CPU 2.65s WALL ( 680 calls) ch_psi : 1.70s CPU 2.47s WALL ( 8093 calls) ch_psi : 1.70s CPU 2.47s WALL ( 8093 calls) h_psi : 1.34s CPU 1.95s WALL ( 8641 calls) last : 0.33s CPU 0.49s WALL ( 8093 calls) h_psi : 1.34s CPU 1.95s WALL ( 8641 calls) add_vuspsi : 0.12s CPU 0.13s WALL ( 8641 calls) incdrhoscf : 0.07s CPU 0.14s WALL ( 680 calls) addusdbec : 0.03s CPU 0.03s WALL ( 800 calls) drhodvus : 0.00s CPU 0.00s WALL ( 3 calls) General routines calbec : 0.31s CPU 0.48s WALL ( 18974 calls) fft : 0.06s CPU 0.15s WALL ( 341 calls) ffts : 0.01s CPU 0.01s WALL ( 220 calls) fftw : 0.94s CPU 1.42s WALL ( 72498 calls) davcio : 0.03s CPU 0.04s WALL ( 3040 calls) write_rec : 0.02s CPU 0.04s WALL ( 20 calls) PHONON : 5.17s CPU 7.09s WALL This run was terminated on: 13:43:44 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=