Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:19:39 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 = RVV10 ( 1 4 13 4 3 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 --------------------------------------------------------------------------------- Carrying out rVV10 run using the following parameters: Nqs = 20 Nr_points = 1024 r_max = 100.000 b_value = 6.30000 beta = 0.00901 q_mesh = 0.00010000 0.00030000 0.00058939 0.00100810 0.00161396 0.00249058 0.00375900 0.00559430 0.00824984 0.01209221 0.01765183 0.02569619 0.03733578 0.05417739 0.07854596 0.11380545 0.16482331 0.23864234 0.34545298 0.50000000 Gradients computed in Reciprocal space --------------------------------------------------------------------------------- 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 = RVV10 ( 1 4 13 4 3 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 rVV10_kernel_table MD5 check sum: b40d87f4363f44cbecbc2ba61283f335 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): -10.8738 -10.5682 0.5104 1.4221 1.4730 2.2699 2.5058 2.5418 k = 0.4583 0.7939 0.0968 ( 625 PWs) bands (ev): -6.5480 -6.4244 -5.4692 -5.3773 0.6875 0.7674 5.0640 5.7350 k = 0.1250 0.5052 0.0968 ( 628 PWs) bands (ev): -7.3284 -7.0965 -4.4034 -4.2265 0.2017 0.2943 4.5259 5.6756 k = 0.4583 1.0825 0.0968 ( 629 PWs) bands (ev): -8.2354 -7.9803 -2.8330 -2.6889 -0.1756 -0.0803 3.6011 5.0485 k = 0.1250-0.3608 0.0968 ( 627 PWs) bands (ev): -9.4169 -9.1387 -1.3886 -1.2645 0.9751 1.0527 2.2401 3.8534 k = 0.4583 0.2165 0.0968 ( 626 PWs) bands (ev): -7.5528 -7.3162 -4.5881 -4.4043 1.1686 1.2373 4.2400 5.3927 k = 0.1250-0.0722 0.0968 ( 606 PWs) bands (ev): -11.6140 -11.2945 -0.3831 1.4333 3.2129 3.2687 3.8907 3.9321 k = 0.4583 0.5052 0.0968 ( 630 PWs) bands (ev): -6.8845 -6.6621 -4.0845 -3.9286 -1.2384 -1.1273 5.0799 6.2210 k = 0.3750 0.6495 0.0968 ( 630 PWs) bands (ev): -5.7021 -5.5877 -4.7720 -4.7236 -2.0978 -1.9840 6.2474 6.8892 k = 0.7083 1.2269 0.0968 ( 630 PWs) bands (ev): -6.2421 -6.0363 -4.0214 -3.9251 -2.3286 -2.2667 5.8289 6.9067 k = 0.3750-0.2165 0.0968 ( 623 PWs) bands (ev): -8.7020 -8.4377 -3.0948 -2.9278 1.5762 1.6396 3.0391 4.5238 k = 0.7083 0.3608 0.0968 ( 623 PWs) bands (ev): -9.6566 -9.3738 -1.4534 -1.3139 1.8791 1.9430 1.9532 3.5881 k =-0.1250-0.2165-0.0968 ( 619 PWs) bands (ev): -10.8738 -10.5682 0.5104 1.4221 1.4730 2.2699 2.5058 2.5418 k = 0.2083 0.3608-0.0968 ( 625 PWs) bands (ev): -8.9405 -8.6714 -1.5766 -1.5021 -0.0608 -0.0052 2.8016 4.3630 k =-0.1250-0.5052-0.0968 ( 628 PWs) bands (ev): -7.3284 -7.0965 -4.4034 -4.2265 0.2017 0.2943 4.5259 5.6756 k = 0.2083 0.0722-0.0968 ( 613 PWs) bands (ev): -11.1197 -10.8095 0.2142 1.7777 1.8581 1.9942 3.1268 3.1771 k =-0.1250 0.3608-0.0968 ( 627 PWs) bands (ev): -9.4169 -9.1387 -1.3886 -1.2645 0.9751 1.0527 2.2401 3.8534 k = 0.2083 0.9382-0.0968 ( 621 PWs) bands (ev): -10.3843 -10.0879 0.1808 0.2829 1.0967 2.1148 2.1766 2.8114 k =-0.3750-0.6495-0.0968 ( 630 PWs) bands (ev): -5.7021 -5.5877 -4.7720 -4.7236 -2.0978 -1.9840 6.2474 6.8892 k =-0.0417-0.0722-0.0968 ( 594 PWs) bands (ev): -11.8622 -11.5380 -0.6844 1.1498 4.1138 4.1409 4.3315 4.3552 highest occupied level (ev): 6.8892 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 = RVV10 ( 1 4 13 4 3 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 : 2.04s CPU 2.38s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.9 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.226E-05 iter # 2 total cpu time : 3.4 secs av.it.: 8.1 thresh= 5.680E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.838E-05 iter # 3 total cpu time : 3.9 secs av.it.: 7.5 thresh= 6.195E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.760E-08 iter # 4 total cpu time : 4.5 secs av.it.: 7.5 thresh= 1.939E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.839E-10 iter # 5 total cpu time : 5.0 secs av.it.: 7.1 thresh= 1.685E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.507E-13 iter # 6 total cpu time : 5.6 secs av.it.: 8.2 thresh= 5.922E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.381E-14 iter # 7 total cpu time : 6.1 secs av.it.: 7.8 thresh= 2.320E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.883E-14 iter # 8 total cpu time : 6.7 secs av.it.: 7.6 thresh= 1.698E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.513E-16 iter # 9 total cpu time : 7.2 secs av.it.: 7.7 thresh= 1.230E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.921E-17 iter # 10 total cpu time : 7.7 secs av.it.: 7.6 thresh= 5.405E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.097E-19 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 8.2 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.265E-05 iter # 2 total cpu time : 8.8 secs av.it.: 8.2 thresh= 4.759E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.174E-05 iter # 3 total cpu time : 9.3 secs av.it.: 7.6 thresh= 4.663E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.360E-08 iter # 4 total cpu time : 9.9 secs av.it.: 7.7 thresh= 1.833E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.497E-10 iter # 5 total cpu time : 10.4 secs av.it.: 7.2 thresh= 1.580E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.790E-13 iter # 6 total cpu time : 11.0 secs av.it.: 7.6 thresh= 6.156E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.440E-14 iter # 7 total cpu time : 11.5 secs av.it.: 8.2 thresh= 1.562E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.662E-14 iter # 8 total cpu time : 12.1 secs av.it.: 7.6 thresh= 1.289E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.800E-17 iter # 9 total cpu time : 12.6 secs av.it.: 7.4 thresh= 6.928E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.215E-18 iter # 10 total cpu time : 13.2 secs av.it.: 7.9 thresh= 2.053E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.588E-20 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 14.1 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.057E-06 iter # 2 total cpu time : 15.2 secs av.it.: 8.8 thresh= 2.249E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.418E-06 iter # 3 total cpu time : 16.3 secs av.it.: 8.5 thresh= 1.849E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.586E-08 iter # 4 total cpu time : 17.5 secs av.it.: 8.5 thresh= 3.096E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.558E-10 iter # 5 total cpu time : 18.6 secs av.it.: 8.6 thresh= 1.886E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.483E-12 iter # 6 total cpu time : 19.7 secs av.it.: 8.6 thresh= 3.079E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.449E-14 iter # 7 total cpu time : 20.8 secs av.it.: 8.7 thresh= 1.565E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.578E-15 iter # 8 total cpu time : 22.0 secs av.it.: 8.9 thresh= 5.078E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.664E-15 iter # 9 total cpu time : 23.1 secs av.it.: 8.4 thresh= 4.079E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-17 iter # 10 total cpu time : 24.2 secs av.it.: 8.5 thresh= 3.542E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.646E-19 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 25.2 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.197E-06 iter # 2 total cpu time : 26.3 secs av.it.: 8.8 thresh= 1.788E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.775E-07 iter # 3 total cpu time : 27.4 secs av.it.: 8.5 thresh= 6.910E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-08 iter # 4 total cpu time : 28.5 secs av.it.: 8.6 thresh= 1.164E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.823E-10 iter # 5 total cpu time : 29.8 secs av.it.: 8.5 thresh= 2.413E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.228E-12 iter # 6 total cpu time : 31.2 secs av.it.: 8.3 thresh= 1.493E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.610E-15 iter # 7 total cpu time : 32.3 secs av.it.: 8.3 thresh= 8.723E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.968E-16 iter # 8 total cpu time : 33.5 secs av.it.: 8.5 thresh= 2.229E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.292E-17 iter # 9 total cpu time : 34.6 secs av.it.: 8.8 thresh= 6.552E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-17 iter # 10 total cpu time : 35.8 secs av.it.: 8.6 thresh= 3.268E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.650E-19 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 7 8 Self-consistent Calculation iter # 1 total cpu time : 36.7 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.991E-06 iter # 2 total cpu time : 37.9 secs av.it.: 9.1 thresh= 2.234E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.667E-06 iter # 3 total cpu time : 39.0 secs av.it.: 8.4 thresh= 2.160E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.722E-08 iter # 4 total cpu time : 40.1 secs av.it.: 8.4 thresh= 2.173E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.950E-10 iter # 5 total cpu time : 41.2 secs av.it.: 8.6 thresh= 2.636E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-11 iter # 6 total cpu time : 42.4 secs av.it.: 8.4 thresh= 4.127E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.671E-14 iter # 7 total cpu time : 43.5 secs av.it.: 8.7 thresh= 1.293E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.741E-15 iter # 8 total cpu time : 44.6 secs av.it.: 8.9 thresh= 5.235E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.776E-15 iter # 9 total cpu time : 45.7 secs av.it.: 8.4 thresh= 4.215E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.545E-18 iter # 10 total cpu time : 46.9 secs av.it.: 8.8 thresh= 2.558E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.531E-19 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 47.4 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.621E-06 iter # 2 total cpu time : 47.9 secs av.it.: 8.1 thresh= 1.903E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.244E-08 iter # 3 total cpu time : 48.6 secs av.it.: 7.8 thresh= 2.060E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.458E-09 iter # 4 total cpu time : 49.5 secs av.it.: 6.5 thresh= 3.818E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.844E-13 iter # 5 total cpu time : 50.4 secs av.it.: 6.6 thresh= 9.922E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.631E-15 iter # 6 total cpu time : 50.9 secs av.it.: 6.2 thresh= 9.290E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.627E-17 iter # 7 total cpu time : 51.4 secs av.it.: 7.0 thresh= 8.141E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-19 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 10 Self-consistent Calculation iter # 1 total cpu time : 51.9 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.793E-06 iter # 2 total cpu time : 52.5 secs av.it.: 8.1 thresh= 1.339E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.482E-08 iter # 3 total cpu time : 53.0 secs av.it.: 7.0 thresh= 1.218E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-09 iter # 4 total cpu time : 53.5 secs av.it.: 6.2 thresh= 3.940E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.195E-12 iter # 5 total cpu time : 54.0 secs av.it.: 6.1 thresh= 1.787E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.168E-15 iter # 6 total cpu time : 54.5 secs av.it.: 6.8 thresh= 5.629E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.161E-16 iter # 7 total cpu time : 55.0 secs av.it.: 6.9 thresh= 1.470E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.572E-19 End of self-consistent calculation Convergence has been achieved Representation # 8 modes # 11 12 Self-consistent Calculation iter # 1 total cpu time : 56.0 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.643E-07 iter # 2 total cpu time : 57.1 secs av.it.: 8.8 thresh= 8.150E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.223E-09 iter # 3 total cpu time : 58.2 secs av.it.: 8.6 thresh= 7.227E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.981E-10 iter # 4 total cpu time : 59.3 secs av.it.: 7.3 thresh= 1.727E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.636E-13 iter # 5 total cpu time : 60.4 secs av.it.: 8.3 thresh= 5.134E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.411E-15 iter # 6 total cpu time : 61.4 secs av.it.: 7.8 thresh= 7.356E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.215E-17 iter # 7 total cpu time : 62.5 secs av.it.: 8.1 thresh= 4.706E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.675E-19 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) = 14.906576 [THz] = 497.229869 [cm-1] freq ( 2) = 15.257141 [THz] = 508.923436 [cm-1] freq ( 3) = 15.279087 [THz] = 509.655467 [cm-1] freq ( 4) = 15.279087 [THz] = 509.655467 [cm-1] freq ( 5) = 30.274797 [THz] = 1009.858518 [cm-1] freq ( 6) = 30.274797 [THz] = 1009.858518 [cm-1] freq ( 7) = 36.689640 [THz] = 1223.834655 [cm-1] freq ( 8) = 36.740092 [THz] = 1225.517568 [cm-1] freq ( 9) = 36.850760 [THz] = 1229.209047 [cm-1] freq ( 10) = 36.850760 [THz] = 1229.209047 [cm-1] freq ( 11) = 39.415857 [THz] = 1314.771468 [cm-1] freq ( 12) = 39.415857 [THz] = 1314.771468 [cm-1] ************************************************************************** Mode symmetry, D_3h (-62m) point group: freq ( 1 - 1) = 497.2 [cm-1] --> A''2 freq ( 2 - 2) = 508.9 [cm-1] --> A''1 freq ( 3 - 4) = 509.7 [cm-1] --> E'' freq ( 5 - 6) = 1009.9 [cm-1] --> E' freq ( 7 - 7) = 1223.8 [cm-1] --> A'_1 freq ( 8 - 8) = 1225.5 [cm-1] --> A'_2 freq ( 9 - 10) = 1229.2 [cm-1] --> E' freq ( 11 - 12) = 1314.8 [cm-1] --> E' init_run : 0.10s CPU 0.13s WALL ( 1 calls) electrons : 0.74s CPU 0.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 0.74s CPU 0.88s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 2 calls) newd : 0.01s CPU 0.01s WALL ( 2 calls) vdW_ffts : 1.16s CPU 1.65s WALL ( 216 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 850 calls) cegterg : 0.62s CPU 0.74s WALL ( 20 calls) Called by sum_band: Called by *egterg: h_psi : 20.64s CPU 24.82s WALL ( 10944 calls) s_psi : 2.42s CPU 2.70s WALL ( 22718 calls) g_psi : 0.01s CPU 0.00s WALL ( 210 calls) cdiaghg : 0.06s CPU 0.07s WALL ( 230 calls) Called by h_psi: h_psi:pot : 20.56s CPU 24.76s WALL ( 10944 calls) h_psi:calbec : 1.77s CPU 2.09s WALL ( 10944 calls) vloc_psi : 17.62s CPU 21.32s WALL ( 10944 calls) add_vuspsi : 1.15s CPU 1.31s WALL ( 10944 calls) General routines calbec : 3.94s CPU 4.74s WALL ( 24538 calls) fft : 1.76s CPU 2.79s WALL ( 11925 calls) ffts : 0.04s CPU 0.08s WALL ( 458 calls) fftw : 20.59s CPU 24.98s WALL ( 182342 calls) interpolate : 0.05s CPU 0.08s WALL ( 230 calls) davcio : 0.09s CPU 0.14s WALL ( 5536 calls) Parallel routines fft_scatter : 5.20s CPU 8.30s WALL ( 194725 calls) PHONON : 0m53.82s CPU 1m 2.53s WALL INITIALIZATION: phq_setup : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.52s CPU 0.57s WALL ( 1 calls) phq_init : 0.52s CPU 0.57s WALL ( 1 calls) init_vloc : 0.02s CPU 0.03s WALL ( 2 calls) init_us_1 : 0.04s CPU 0.07s WALL ( 2 calls) newd : 0.01s CPU 0.01s WALL ( 2 calls) dvanqq : 0.13s CPU 0.14s WALL ( 1 calls) drho : 0.29s CPU 0.33s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.05s CPU 0.05s WALL ( 1 calls) phqscf : 51.78s CPU 60.14s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 51.78s CPU 60.14s WALL ( 1 calls) solve_linter : 51.64s CPU 59.97s WALL ( 8 calls) drhodv : 0.12s CPU 0.14s WALL ( 8 calls) dynmat0 : 0.05s CPU 0.05s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls) d2ionq : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 51.78s CPU 60.14s WALL ( 1 calls) solve_linter : 51.64s CPU 59.97s WALL ( 8 calls) solve_linter : 51.64s CPU 59.97s WALL ( 8 calls) dvqpsi_us : 0.36s CPU 0.41s WALL ( 120 calls) ortho : 0.48s CPU 0.56s WALL ( 1080 calls) cgsolve : 26.51s CPU 32.03s WALL ( 1080 calls) incdrhoscf : 2.33s CPU 2.75s WALL ( 1080 calls) addusddens : 0.65s CPU 0.70s WALL ( 79 calls) vpsifft : 1.90s CPU 2.29s WALL ( 960 calls) dv_of_drho : 16.63s CPU 18.15s WALL ( 108 calls) mix_pot : 0.08s CPU 0.10s WALL ( 71 calls) psymdvscf : 1.62s CPU 1.69s WALL ( 71 calls) newdq : 0.69s CPU 0.80s WALL ( 71 calls) adddvscf : 0.17s CPU 0.16s WALL ( 960 calls) drhodvus : 0.01s CPU 0.01s WALL ( 8 calls) dvqpsi_us : 0.36s CPU 0.41s WALL ( 120 calls) dvqpsi_us_on : 0.11s CPU 0.10s WALL ( 120 calls) cgsolve : 26.51s CPU 32.03s WALL ( 1080 calls) ch_psi : 25.58s CPU 30.87s WALL ( 10694 calls) ch_psi : 25.58s CPU 30.87s WALL ( 10694 calls) h_psi : 20.64s CPU 24.82s WALL ( 10944 calls) last : 4.26s CPU 5.28s WALL ( 10694 calls) h_psi : 20.64s CPU 24.82s WALL ( 10944 calls) add_vuspsi : 1.15s CPU 1.31s WALL ( 10944 calls) incdrhoscf : 2.33s CPU 2.75s WALL ( 1080 calls) addusdbec : 0.24s CPU 0.28s WALL ( 1200 calls) drhodvus : 0.01s CPU 0.01s WALL ( 8 calls) General routines calbec : 3.94s CPU 4.74s WALL ( 24538 calls) fft : 1.76s CPU 2.79s WALL ( 11925 calls) ffts : 0.04s CPU 0.08s WALL ( 458 calls) fftw : 20.59s CPU 24.98s WALL ( 182342 calls) davcio : 0.09s CPU 0.14s WALL ( 5536 calls) write_rec : 0.13s CPU 0.14s WALL ( 79 calls) PHONON : 0m53.83s CPU 1m 2.53s WALL This run was terminated on: 17:20:41 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=