Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:18: 1 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/graphite.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 = VDW-DF2 ( 1 4 13 0 2 0) Any further DFT definition will be discarded Please, verify this is what you really want file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 46 15 2276 1235 259 Max 67 47 16 2279 1237 264 Sum 265 187 61 9111 4943 1045 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % You are using vdW-DF, which was implemented by the Thonhauser group. % % Please cite the following two papers that made this development % % possible and the two reviews that describe the various versions: % % % % T. Thonhauser et al., PRL 115, 136402 (2015). % % T. Thonhauser et al., PRB 76, 125112 (2007). % % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). % % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). % % % % % % If you are calculating the stress with vdW-DF, please also cite: % % % % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Calculation of q = 0.3333333 0.5773503 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 65 46 21 2276 1235 385 Max 67 47 22 2279 1237 392 Sum 265 187 85 9111 4943 1553 Title: phonons of graphite bravais-lattice index = 4 lattice parameter (alat) = 4.6463 a.u. unit-cell volume = 224.3370 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 180.0000 Ry Exchange-correlation = VDW-DF2 ( 1 4 13 0 2 0) celldm(1)= 4.646303 celldm(2)= 0.000000 celldm(3)= 2.582543 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.582543 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.387215 ) PseudoPot. # 1 for C read from file: ./C.pbe-rrkjus.UPF MD5 check sum: 00fb224312de0c5b6853bd333518df6f Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients vdW kernel table read from file vdW_kernel_table MD5 check sum: 48e77a2e26edf626eeb0eaa751ad5cac atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) 24 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) = ( -0.0000000 0.5773503 0.0000000 ) 3 C tau( 3) = ( 0.0000000 0.0000000 1.2912714 ) 4 C tau( 4) = ( 0.5000000 0.2886751 1.2912714 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.1250000 k( 2) = ( 0.4583333 0.7938566 0.0968038), wk = 0.0000000 k( 3) = ( 0.1250000 0.5051815 0.0968038), wk = 0.2500000 k( 4) = ( 0.4583333 1.0825318 0.0968038), wk = 0.0000000 k( 5) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.2500000 k( 6) = ( 0.4583333 0.2165064 0.0968038), wk = 0.0000000 k( 7) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000 k( 8) = ( 0.4583333 0.5051815 0.0968038), wk = 0.0000000 k( 9) = ( 0.3750000 0.6495191 0.0968038), wk = 0.1250000 k( 10) = ( 0.7083333 1.2268693 0.0968038), wk = 0.0000000 k( 11) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000 k( 12) = ( 0.7083333 0.3608439 0.0968038), wk = 0.0000000 k( 13) = ( -0.1250000 -0.2165064 -0.0968038), wk = 0.1250000 k( 14) = ( 0.2083333 0.3608439 -0.0968038), wk = 0.0000000 k( 15) = ( -0.1250000 -0.5051815 -0.0968038), wk = 0.2500000 k( 16) = ( 0.2083333 0.0721688 -0.0968038), wk = 0.0000000 k( 17) = ( -0.1250000 0.3608439 -0.0968038), wk = 0.2500000 k( 18) = ( 0.2083333 0.9381942 -0.0968038), wk = 0.0000000 k( 19) = ( -0.3750000 -0.6495191 -0.0968038), wk = 0.1250000 k( 20) = ( -0.0416667 -0.0721688 -0.0968038), wk = 0.0000000 Dense grid: 9111 G-vectors FFT dimensions: ( 20, 20, 54) Smooth grid: 4943 G-vectors FFT dimensions: ( 18, 18, 45) Estimated max dynamical RAM per process > 0.94Mb Estimated total allocated dynamical RAM > 3.74Mb The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/graphite.save/charge-density.dat Starting wfc are 16 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 10.5 total cpu time spent up to now is 1.0 secs End of band structure calculation k = 0.1250 0.2165 0.0968 ( 619 PWs) bands (ev): -10.9226 -10.6250 0.5417 1.2432 1.2925 2.2667 2.3411 2.3756 k = 0.4583 0.7939 0.0968 ( 625 PWs) bands (ev): -6.6705 -6.5501 -5.5205 -5.4325 0.5434 0.6202 5.0492 5.7117 k = 0.1250 0.5052 0.0968 ( 628 PWs) bands (ev): -7.4172 -7.1934 -4.4918 -4.3229 0.0729 0.1613 4.5251 5.6480 k = 0.4583 1.0825 0.0968 ( 629 PWs) bands (ev): -8.3101 -8.0627 -2.9545 -2.8169 -0.2862 -0.1961 3.6119 5.0270 k = 0.1250-0.3608 0.0968 ( 627 PWs) bands (ev): -9.4789 -9.2084 -1.5254 -1.4068 0.8392 0.9128 2.2610 3.8405 k = 0.4583 0.2165 0.0968 ( 626 PWs) bands (ev): -7.6391 -7.4108 -4.6702 -4.4944 1.0122 1.0785 4.2403 5.3661 k = 0.1250-0.0722 0.0968 ( 606 PWs) bands (ev): -11.6567 -11.3454 -0.3473 1.4346 3.0140 3.0673 3.6834 3.7231 k = 0.4583 0.5052 0.0968 ( 630 PWs) bands (ev): -6.9786 -6.7640 -4.1906 -4.0428 -1.3250 -1.2205 5.0767 6.1915 k = 0.3750 0.6495 0.0968 ( 630 PWs) bands (ev): -5.8295 -5.7181 -4.8644 -4.8222 -2.1580 -2.0523 6.2302 6.8631 k = 0.7083 1.2269 0.0968 ( 630 PWs) bands (ev): -6.3459 -6.1476 -4.1586 -4.0650 -2.3689 -2.3110 5.8207 6.8739 k = 0.3750-0.2165 0.0968 ( 623 PWs) bands (ev): -8.7717 -8.5151 -3.1999 -3.0392 1.4121 1.4733 3.0530 4.5048 k = 0.7083 0.3608 0.0968 ( 623 PWs) bands (ev): -9.7163 -9.4412 -1.5810 -1.4470 1.7133 1.7748 1.9757 3.5766 k =-0.1250-0.2165-0.0968 ( 619 PWs) bands (ev): -10.9226 -10.6250 0.5417 1.2432 1.2925 2.2667 2.3411 2.3756 k = 0.2083 0.3608-0.0968 ( 625 PWs) bands (ev): -9.0072 -8.7458 -1.7298 -1.6574 -0.1603 -0.1073 2.8189 4.3469 k =-0.1250-0.5052-0.0968 ( 628 PWs) bands (ev): -7.4172 -7.1934 -4.4918 -4.3229 0.0729 0.1613 4.5251 5.6480 k = 0.2083 0.0722-0.0968 ( 613 PWs) bands (ev): -11.1664 -10.8643 0.2471 1.6030 1.6796 1.9920 2.9391 2.9872 k =-0.1250 0.3608-0.0968 ( 627 PWs) bands (ev): -9.4789 -9.2084 -1.5254 -1.4068 0.8392 0.9128 2.2610 3.8405 k = 0.2083 0.9382-0.0968 ( 621 PWs) bands (ev): -10.4373 -10.1488 0.0264 0.1241 1.1247 1.9522 2.0111 2.8051 k =-0.3750-0.6495-0.0968 ( 630 PWs) bands (ev): -5.8295 -5.7181 -4.8644 -4.8222 -2.1580 -2.0523 6.2302 6.8631 k =-0.0417-0.0722-0.0968 ( 594 PWs) bands (ev): -11.9030 -11.5869 -0.6471 1.1525 3.8962 3.9223 4.1122 4.1350 highest occupied level (ev): 6.8631 Writing output data file graphite.save phonons of graphite bravais-lattice index = 4 lattice parameter (alat) = 4.6463 a.u. unit-cell volume = 224.3370 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 180.0000 Ry convergence threshold = 1.0E-18 beta = 0.7000 number of iterations used = 4 Exchange-correlation = VDW-DF2 ( 1 4 13 0 2 0) celldm(1)= 4.64630 celldm(2)= 0.00000 celldm(3)= 2.58254 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 2.5825 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 -0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 -0.0000 0.3872 ) 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) = ( -0.00000 0.57735 0.00000 ) 3 C 12.0107 tau( 3) = ( 0.00000 0.00000 1.29127 ) 4 C 12.0107 tau( 4) = ( 0.50000 0.28868 1.29127 ) Computing dynamical matrix for q = ( 0.3333333 0.5773503 0.0000000 ) 12 Sym.Ops. (no q -> -q+G ) G cutoff = 98.4301 ( 2276 G-vectors) FFT grid: ( 20, 20, 54) G cutoff = 65.6201 ( 1236 G-vectors) smooth grid: ( 18, 18, 45) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.1250000 k( 2) = ( 0.4583333 0.7938566 0.0968038), wk = 0.0000000 k( 3) = ( 0.1250000 0.5051815 0.0968038), wk = 0.2500000 k( 4) = ( 0.4583333 1.0825318 0.0968038), wk = 0.0000000 k( 5) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.2500000 k( 6) = ( 0.4583333 0.2165064 0.0968038), wk = 0.0000000 k( 7) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000 k( 8) = ( 0.4583333 0.5051815 0.0968038), wk = 0.0000000 k( 9) = ( 0.3750000 0.6495191 0.0968038), wk = 0.1250000 k( 10) = ( 0.7083333 1.2268693 0.0968038), wk = 0.0000000 k( 11) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000 k( 12) = ( 0.7083333 0.3608439 0.0968038), wk = 0.0000000 k( 13) = ( -0.1250000 -0.2165064 -0.0968038), wk = 0.1250000 k( 14) = ( 0.2083333 0.3608439 -0.0968038), wk = 0.0000000 k( 15) = ( -0.1250000 -0.5051815 -0.0968038), wk = 0.2500000 k( 16) = ( 0.2083333 0.0721688 -0.0968038), wk = 0.0000000 k( 17) = ( -0.1250000 0.3608439 -0.0968038), wk = 0.2500000 k( 18) = ( 0.2083333 0.9381942 -0.0968038), wk = 0.0000000 k( 19) = ( -0.3750000 -0.6495191 -0.0968038), wk = 0.1250000 k( 20) = ( -0.0416667 -0.0721688 -0.0968038), wk = 0.0000000 PseudoPot. # 1 for C read from file: ./C.pbe-rrkjus.UPF MD5 check sum: 00fb224312de0c5b6853bd333518df6f Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 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, D_3h (-62m) point group: Atomic displacements: There are 8 irreducible representations Representation 1 1 modes -A'_1 To be done Representation 2 1 modes -A'_2 To be done Representation 3 2 modes -E' To be done Representation 4 2 modes -E' To be done Representation 5 2 modes -E' To be done Representation 6 1 modes -A''1 To be done Representation 7 1 modes -A''2 To be done Representation 8 2 modes -E'' To be done Alpha used in Ewald sum = 1.8000 PHONON : 1.99s CPU 2.29s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.7 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.201E-05 iter # 2 total cpu time : 3.1 secs av.it.: 8.2 thresh= 5.658E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.753E-05 iter # 3 total cpu time : 3.6 secs av.it.: 7.5 thresh= 6.127E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.786E-08 iter # 4 total cpu time : 4.1 secs av.it.: 7.7 thresh= 1.946E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.241E-10 iter # 5 total cpu time : 4.6 secs av.it.: 7.2 thresh= 2.691E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.318E-12 iter # 6 total cpu time : 5.1 secs av.it.: 7.7 thresh= 1.523E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.528E-13 iter # 7 total cpu time : 5.6 secs av.it.: 7.9 thresh= 3.909E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.964E-14 iter # 8 total cpu time : 6.1 secs av.it.: 7.5 thresh= 2.994E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.457E-16 iter # 9 total cpu time : 6.6 secs av.it.: 7.7 thresh= 2.908E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.580E-17 iter # 10 total cpu time : 7.1 secs av.it.: 7.6 thresh= 9.263E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.384E-18 iter # 11 total cpu time : 7.6 secs av.it.: 7.7 thresh= 1.544E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-19 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 8.0 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.254E-05 iter # 2 total cpu time : 8.4 secs av.it.: 8.2 thresh= 4.748E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.139E-05 iter # 3 total cpu time : 8.9 secs av.it.: 7.5 thresh= 4.625E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.419E-08 iter # 4 total cpu time : 9.4 secs av.it.: 7.8 thresh= 1.849E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.577E-10 iter # 5 total cpu time : 9.9 secs av.it.: 7.3 thresh= 2.753E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.956E-12 iter # 6 total cpu time : 10.3 secs av.it.: 7.4 thresh= 1.989E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.279E-13 iter # 7 total cpu time : 10.8 secs av.it.: 7.7 thresh= 3.576E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.453E-14 iter # 8 total cpu time : 11.4 secs av.it.: 7.5 thresh= 1.858E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.817E-16 iter # 9 total cpu time : 11.8 secs av.it.: 7.2 thresh= 1.678E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.549E-17 iter # 10 total cpu time : 12.3 secs av.it.: 7.4 thresh= 5.958E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.096E-19 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 13.1 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.062E-06 iter # 2 total cpu time : 14.2 secs av.it.: 8.8 thresh= 2.250E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.324E-06 iter # 3 total cpu time : 15.1 secs av.it.: 8.5 thresh= 1.823E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.846E-08 iter # 4 total cpu time : 16.1 secs av.it.: 8.5 thresh= 3.138E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.055E-09 iter # 5 total cpu time : 17.1 secs av.it.: 8.2 thresh= 3.248E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.803E-11 iter # 6 total cpu time : 18.1 secs av.it.: 8.8 thresh= 4.247E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.111E-13 iter # 7 total cpu time : 19.0 secs av.it.: 8.2 thresh= 3.334E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.844E-15 iter # 8 total cpu time : 20.0 secs av.it.: 8.8 thresh= 9.922E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.158E-15 iter # 9 total cpu time : 21.0 secs av.it.: 8.5 thresh= 5.619E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.572E-17 iter # 10 total cpu time : 22.1 secs av.it.: 8.7 thresh= 8.702E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.879E-18 iter # 11 total cpu time : 23.2 secs av.it.: 8.7 thresh= 1.970E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-18 iter # 12 total cpu time : 24.2 secs av.it.: 8.7 thresh= 1.042E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.216E-19 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 25.1 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.175E-06 iter # 2 total cpu time : 26.1 secs av.it.: 8.8 thresh= 1.782E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.426E-07 iter # 3 total cpu time : 27.1 secs av.it.: 8.4 thresh= 6.653E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.394E-08 iter # 4 total cpu time : 28.0 secs av.it.: 8.6 thresh= 1.181E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.250E-09 iter # 5 total cpu time : 29.0 secs av.it.: 8.5 thresh= 3.535E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.758E-12 iter # 6 total cpu time : 30.0 secs av.it.: 8.2 thresh= 2.181E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.055E-14 iter # 7 total cpu time : 30.9 secs av.it.: 7.8 thresh= 2.248E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.022E-15 iter # 8 total cpu time : 31.9 secs av.it.: 8.2 thresh= 6.342E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.721E-17 iter # 9 total cpu time : 33.0 secs av.it.: 8.9 thresh= 8.198E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.306E-17 iter # 10 total cpu time : 33.9 secs av.it.: 8.5 thresh= 6.562E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.422E-19 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 7 8 Self-consistent Calculation iter # 1 total cpu time : 34.7 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.020E-06 iter # 2 total cpu time : 35.7 secs av.it.: 9.1 thresh= 2.240E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.583E-06 iter # 3 total cpu time : 36.7 secs av.it.: 8.4 thresh= 2.141E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.966E-08 iter # 4 total cpu time : 37.7 secs av.it.: 8.4 thresh= 2.228E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.277E-09 iter # 5 total cpu time : 38.7 secs av.it.: 8.5 thresh= 3.573E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.753E-11 iter # 6 total cpu time : 39.6 secs av.it.: 8.4 thresh= 6.894E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.766E-13 iter # 7 total cpu time : 40.6 secs av.it.: 8.2 thresh= 4.203E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.031E-14 iter # 8 total cpu time : 41.6 secs av.it.: 8.6 thresh= 1.425E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.479E-15 iter # 9 total cpu time : 42.6 secs av.it.: 8.4 thresh= 6.693E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.784E-17 iter # 10 total cpu time : 43.6 secs av.it.: 8.6 thresh= 7.605E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.487E-18 iter # 11 total cpu time : 44.6 secs av.it.: 8.7 thresh= 1.867E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.018E-19 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 45.0 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.733E-06 iter # 2 total cpu time : 45.5 secs av.it.: 7.9 thresh= 1.932E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.705E-08 iter # 3 total cpu time : 45.9 secs av.it.: 7.5 thresh= 2.389E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.047E-09 iter # 4 total cpu time : 46.4 secs av.it.: 6.7 thresh= 6.362E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.181E-12 iter # 5 total cpu time : 46.8 secs av.it.: 6.9 thresh= 2.486E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.470E-14 iter # 6 total cpu time : 47.2 secs av.it.: 6.5 thresh= 1.863E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.694E-15 iter # 7 total cpu time : 47.7 secs av.it.: 6.9 thresh= 4.116E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.735E-17 iter # 8 total cpu time : 48.1 secs av.it.: 6.7 thresh= 5.230E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.152E-19 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 10 Self-consistent Calculation iter # 1 total cpu time : 48.5 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.362E-06 iter # 2 total cpu time : 49.0 secs av.it.: 7.9 thresh= 1.537E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.897E-08 iter # 3 total cpu time : 49.4 secs av.it.: 6.0 thresh= 2.213E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.736E-09 iter # 4 total cpu time : 49.9 secs av.it.: 6.4 thresh= 6.882E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.473E-11 iter # 5 total cpu time : 50.3 secs av.it.: 5.9 thresh= 4.973E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.270E-14 iter # 6 total cpu time : 50.7 secs av.it.: 6.1 thresh= 2.067E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.071E-15 iter # 7 total cpu time : 51.1 secs av.it.: 6.6 thresh= 4.550E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.791E-18 iter # 8 total cpu time : 51.5 secs av.it.: 6.4 thresh= 2.606E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.404E-20 End of self-consistent calculation Convergence has been achieved Representation # 8 modes # 11 12 Self-consistent Calculation iter # 1 total cpu time : 52.3 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.413E-07 iter # 2 total cpu time : 53.3 secs av.it.: 8.7 thresh= 8.610E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.542E-09 iter # 3 total cpu time : 54.2 secs av.it.: 8.2 thresh= 8.685E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.210E-10 iter # 4 total cpu time : 55.1 secs av.it.: 7.5 thresh= 2.685E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.870E-12 iter # 5 total cpu time : 56.0 secs av.it.: 8.0 thresh= 1.368E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.565E-14 iter # 6 total cpu time : 57.0 secs av.it.: 7.7 thresh= 1.888E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.363E-16 iter # 7 total cpu time : 57.9 secs av.it.: 7.0 thresh= 1.537E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.907E-17 iter # 8 total cpu time : 58.8 secs av.it.: 7.7 thresh= 4.367E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.063E-20 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.333333330 0.577350270 0.000000000 2 -0.333333330 -0.577350270 0.000000000 Diagonalizing the dynamical matrix q = ( 0.333333330 0.577350270 0.000000000 ) ************************************************************************** freq ( 1) = 10.741457 [THz] = 358.296444 [cm-1] freq ( 2) = 11.357391 [THz] = 378.841773 [cm-1] freq ( 3) = 15.507993 [THz] = 517.290963 [cm-1] freq ( 4) = 15.507993 [THz] = 517.290963 [cm-1] freq ( 5) = 28.878404 [THz] = 963.279877 [cm-1] freq ( 6) = 28.878404 [THz] = 963.279877 [cm-1] freq ( 7) = 33.784410 [THz] = 1126.926621 [cm-1] freq ( 8) = 33.784410 [THz] = 1126.926621 [cm-1] freq ( 9) = 36.332698 [THz] = 1211.928369 [cm-1] freq ( 10) = 36.382466 [THz] = 1213.588427 [cm-1] freq ( 11) = 37.193787 [THz] = 1240.651206 [cm-1] freq ( 12) = 37.193787 [THz] = 1240.651206 [cm-1] ************************************************************************** Mode symmetry, D_3h (-62m) point group: freq ( 1 - 1) = 358.3 [cm-1] --> A''2 freq ( 2 - 2) = 378.8 [cm-1] --> A''1 freq ( 3 - 4) = 517.3 [cm-1] --> E'' freq ( 5 - 6) = 963.3 [cm-1] --> E' freq ( 7 - 8) = 1126.9 [cm-1] --> E' freq ( 9 - 9) = 1211.9 [cm-1] --> A'_1 freq ( 10 - 10) = 1213.6 [cm-1] --> A'_2 freq ( 11 - 12) = 1240.7 [cm-1] --> E' init_run : 0.09s CPU 0.11s WALL ( 1 calls) electrons : 0.74s CPU 0.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 0.74s CPU 0.87s WALL ( 1 calls) v_of_rho : 0.05s CPU 0.07s WALL ( 2 calls) newd : 0.01s CPU 0.01s WALL ( 2 calls) vdW_ffts : 1.27s CPU 1.67s WALL ( 238 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 920 calls) cegterg : 0.63s CPU 0.75s WALL ( 20 calls) Called by sum_band: Called by *egterg: h_psi : 22.82s CPU 26.77s WALL ( 11923 calls) s_psi : 2.78s CPU 2.97s WALL ( 24786 calls) g_psi : 0.00s CPU 0.00s WALL ( 210 calls) cdiaghg : 0.07s CPU 0.07s WALL ( 230 calls) Called by h_psi: h_psi:pot : 22.77s CPU 26.69s WALL ( 11923 calls) h_psi:calbec : 1.98s CPU 2.23s WALL ( 11923 calls) vloc_psi : 19.58s CPU 23.00s WALL ( 11923 calls) add_vuspsi : 1.19s CPU 1.43s WALL ( 11923 calls) General routines calbec : 4.40s CPU 5.21s WALL ( 26716 calls) fft : 1.91s CPU 2.64s WALL ( 13124 calls) ffts : 0.08s CPU 0.08s WALL ( 480 calls) fftw : 22.90s CPU 26.95s WALL ( 198806 calls) interpolate : 0.07s CPU 0.09s WALL ( 252 calls) davcio : 0.15s CPU 0.15s WALL ( 6101 calls) Parallel routines fft_scatter : 5.71s CPU 8.30s WALL ( 212410 calls) PHONON : 51.25s CPU 58.82s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.03s WALL ( 1 calls) phq_init : 0.54s CPU 0.57s WALL ( 1 calls) phq_init : 0.54s CPU 0.57s WALL ( 1 calls) init_vloc : 0.02s CPU 0.02s WALL ( 2 calls) init_us_1 : 0.05s CPU 0.08s WALL ( 2 calls) newd : 0.01s CPU 0.01s WALL ( 2 calls) dvanqq : 0.13s CPU 0.14s WALL ( 1 calls) drho : 0.30s CPU 0.32s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.05s CPU 0.06s WALL ( 1 calls) phqscf : 49.25s CPU 56.53s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 49.25s CPU 56.53s WALL ( 1 calls) solve_linter : 49.11s CPU 56.36s WALL ( 8 calls) drhodv : 0.12s CPU 0.14s WALL ( 8 calls) dynmat0 : 0.05s CPU 0.06s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls) d2ionq : 0.01s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 49.25s CPU 56.53s WALL ( 1 calls) solve_linter : 49.11s CPU 56.36s WALL ( 8 calls) solve_linter : 49.11s CPU 56.36s WALL ( 8 calls) dvqpsi_us : 0.34s CPU 0.40s WALL ( 120 calls) ortho : 0.58s CPU 0.65s WALL ( 1190 calls) cgsolve : 29.57s CPU 34.72s WALL ( 1190 calls) incdrhoscf : 2.65s CPU 3.03s WALL ( 1190 calls) addusddens : 0.71s CPU 0.75s WALL ( 86 calls) vpsifft : 2.10s CPU 2.55s WALL ( 1070 calls) dv_of_drho : 9.94s CPU 10.88s WALL ( 119 calls) mix_pot : 0.10s CPU 0.11s WALL ( 78 calls) psymdvscf : 1.76s CPU 1.82s WALL ( 78 calls) newdq : 0.83s CPU 0.91s WALL ( 78 calls) adddvscf : 0.20s CPU 0.18s WALL ( 1070 calls) drhodvus : 0.01s CPU 0.01s WALL ( 8 calls) dvqpsi_us : 0.34s CPU 0.40s WALL ( 120 calls) dvqpsi_us_on : 0.07s CPU 0.10s WALL ( 120 calls) cgsolve : 29.57s CPU 34.72s WALL ( 1190 calls) ch_psi : 28.56s CPU 33.46s WALL ( 11673 calls) ch_psi : 28.56s CPU 33.46s WALL ( 11673 calls) h_psi : 22.82s CPU 26.77s WALL ( 11923 calls) last : 4.82s CPU 5.79s WALL ( 11673 calls) h_psi : 22.82s CPU 26.77s WALL ( 11923 calls) add_vuspsi : 1.19s CPU 1.43s WALL ( 11923 calls) incdrhoscf : 2.65s CPU 3.03s WALL ( 1190 calls) addusdbec : 0.30s CPU 0.35s WALL ( 1310 calls) drhodvus : 0.01s CPU 0.01s WALL ( 8 calls) General routines calbec : 4.40s CPU 5.21s WALL ( 26716 calls) fft : 1.91s CPU 2.64s WALL ( 13124 calls) ffts : 0.08s CPU 0.08s WALL ( 480 calls) fftw : 22.90s CPU 26.95s WALL ( 198806 calls) davcio : 0.15s CPU 0.15s WALL ( 6101 calls) write_rec : 0.14s CPU 0.16s WALL ( 86 calls) PHONON : 51.25s CPU 58.82s WALL This run was terminated on: 17:19: 0 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=