Program PHONON v.5.1 starts on 17Feb2015 at 4:33: 0 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 20 processors R & G space division: proc/nbgrp/npool/nimage = 20 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) Any further DFT definition will be discarded Please, verify this is what you really want file N.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized file Ga.pbesol-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 4S 3D renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 24 7 726 726 121 Max 25 25 8 733 733 128 Sum 499 499 151 14619 14619 2479 Check: negative/imaginary core charge= -0.000015 0.000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 4 lattice parameter (alat) = 6.0134 a.u. unit-cell volume = 306.9577 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 50.0000 Ry charge density cut-off = 200.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) celldm(1)= 6.01340 celldm(2)= 0.00000 celldm(3)= 1.63000 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 1.6300 ) 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 0.6135 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Ga 69.7230 tau( 1) = ( -0.00000 0.57735 -0.00144 ) 2 Ga 69.7230 tau( 2) = ( 0.50000 0.28868 0.81402 ) 3 N 14.0037 tau( 3) = ( 0.00000 0.57735 0.61239 ) 4 N 14.0037 tau( 4) = ( 0.50000 0.28868 1.42753 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 183.1937 ( 733 G-vectors) FFT grid: ( 27, 27, 45) number of k points= 94 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025000 k( 2) = ( 0.0000000 0.0000000 0.0766871), wk = 0.0050000 k( 3) = ( 0.0000000 0.0000000 0.1533742), wk = 0.0050000 k( 4) = ( 0.0000000 0.0000000 0.2300613), wk = 0.0050000 k( 5) = ( 0.0000000 0.0000000 -0.3067485), wk = 0.0025000 k( 6) = ( 0.0000000 0.1154701 0.0000000), wk = 0.0150000 k( 7) = ( 0.0000000 0.1154701 0.0766871), wk = 0.0150000 k( 8) = ( 0.0000000 0.1154701 0.1533742), wk = 0.0150000 k( 9) = ( 0.0000000 0.1154701 0.2300613), wk = 0.0150000 k( 10) = ( 0.0000000 0.1154701 -0.3067485), wk = 0.0150000 k( 11) = ( 0.0000000 0.2309401 0.0000000), wk = 0.0150000 k( 12) = ( 0.0000000 0.2309401 0.0766871), wk = 0.0150000 k( 13) = ( 0.0000000 0.2309401 0.1533742), wk = 0.0150000 k( 14) = ( 0.0000000 0.2309401 0.2300613), wk = 0.0150000 k( 15) = ( 0.0000000 0.2309401 -0.3067485), wk = 0.0150000 k( 16) = ( 0.0000000 0.3464102 0.0000000), wk = 0.0150000 k( 17) = ( 0.0000000 0.3464102 0.0766871), wk = 0.0150000 k( 18) = ( 0.0000000 0.3464102 0.1533742), wk = 0.0150000 k( 19) = ( 0.0000000 0.3464102 0.2300613), wk = 0.0150000 k( 20) = ( 0.0000000 0.3464102 -0.3067485), wk = 0.0150000 k( 21) = ( 0.0000000 0.4618802 0.0000000), wk = 0.0150000 k( 22) = ( 0.0000000 0.4618802 0.0766871), wk = 0.0150000 k( 23) = ( 0.0000000 0.4618802 0.1533742), wk = 0.0150000 k( 24) = ( 0.0000000 0.4618802 0.2300613), wk = 0.0150000 k( 25) = ( 0.0000000 0.4618802 -0.3067485), wk = 0.0150000 k( 26) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0075000 k( 27) = ( 0.0000000 -0.5773503 0.0766871), wk = 0.0150000 k( 28) = ( 0.0000000 -0.5773503 0.1533742), wk = 0.0150000 k( 29) = ( 0.0000000 -0.5773503 0.2300613), wk = 0.0150000 k( 30) = ( 0.0000000 -0.5773503 -0.3067485), wk = 0.0075000 k( 31) = ( 0.1000000 0.1732051 0.0000000), wk = 0.0150000 k( 32) = ( 0.1000000 0.1732051 0.0766871), wk = 0.0300000 k( 33) = ( 0.1000000 0.1732051 0.1533742), wk = 0.0300000 k( 34) = ( 0.1000000 0.1732051 0.2300613), wk = 0.0300000 k( 35) = ( 0.1000000 0.1732051 -0.3067485), wk = 0.0150000 k( 36) = ( 0.1000000 0.2886751 0.0000000), wk = 0.0300000 k( 37) = ( 0.1000000 0.2886751 0.0766871), wk = 0.0300000 k( 38) = ( 0.1000000 0.2886751 0.1533742), wk = 0.0300000 k( 39) = ( 0.1000000 0.2886751 0.2300613), wk = 0.0300000 k( 40) = ( 0.1000000 0.2886751 -0.3067485), wk = 0.0300000 k( 41) = ( 0.1000000 0.4041452 0.0000000), wk = 0.0300000 k( 42) = ( 0.1000000 0.4041452 0.0766871), wk = 0.0300000 k( 43) = ( 0.1000000 0.4041452 0.1533742), wk = 0.0300000 k( 44) = ( 0.1000000 0.4041452 0.2300613), wk = 0.0300000 k( 45) = ( 0.1000000 0.4041452 -0.3067485), wk = 0.0300000 k( 46) = ( 0.1000000 0.5196152 0.0000000), wk = 0.0300000 k( 47) = ( 0.1000000 0.5196152 0.0766871), wk = 0.0300000 k( 48) = ( 0.1000000 0.5196152 0.1533742), wk = 0.0300000 k( 49) = ( 0.1000000 0.5196152 0.2300613), wk = 0.0300000 k( 50) = ( 0.1000000 0.5196152 -0.3067485), wk = 0.0300000 k( 51) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0150000 k( 52) = ( 0.2000000 0.3464102 0.0766871), wk = 0.0300000 k( 53) = ( 0.2000000 0.3464102 0.1533742), wk = 0.0300000 k( 54) = ( 0.2000000 0.3464102 0.2300613), wk = 0.0300000 k( 55) = ( 0.2000000 0.3464102 -0.3067485), wk = 0.0150000 k( 56) = ( 0.2000000 0.4618802 0.0000000), wk = 0.0300000 k( 57) = ( 0.2000000 0.4618802 0.0766871), wk = 0.0300000 k( 58) = ( 0.2000000 0.4618802 0.1533742), wk = 0.0300000 k( 59) = ( 0.2000000 0.4618802 0.2300613), wk = 0.0300000 k( 60) = ( 0.2000000 0.4618802 -0.3067485), wk = 0.0300000 k( 61) = ( 0.2000000 0.5773503 0.0000000), wk = 0.0150000 k( 62) = ( 0.2000000 0.5773503 0.0766871), wk = 0.0300000 k( 63) = ( 0.2000000 0.5773503 0.1533742), wk = 0.0300000 k( 64) = ( 0.2000000 0.5773503 0.2300613), wk = 0.0300000 k( 65) = ( 0.2000000 0.5773503 -0.3067485), wk = 0.0150000 k( 66) = ( 0.3000000 0.5196152 0.0000000), wk = 0.0150000 k( 67) = ( 0.3000000 0.5196152 0.0766871), wk = 0.0300000 k( 68) = ( 0.3000000 0.5196152 0.1533742), wk = 0.0300000 k( 69) = ( 0.3000000 0.5196152 0.2300613), wk = 0.0300000 k( 70) = ( 0.3000000 0.5196152 -0.3067485), wk = 0.0150000 k( 71) = ( 0.0000000 -0.1154701 0.0766871), wk = 0.0150000 k( 72) = ( 0.0000000 -0.1154701 0.1533742), wk = 0.0150000 k( 73) = ( 0.0000000 -0.1154701 0.2300613), wk = 0.0150000 k( 74) = ( 0.0000000 -0.2309401 0.0766871), wk = 0.0150000 k( 75) = ( 0.0000000 -0.2309401 0.1533742), wk = 0.0150000 k( 76) = ( 0.0000000 -0.2309401 0.2300613), wk = 0.0150000 k( 77) = ( 0.0000000 -0.3464102 0.0766871), wk = 0.0150000 k( 78) = ( 0.0000000 -0.3464102 0.1533742), wk = 0.0150000 k( 79) = ( 0.0000000 -0.3464102 0.2300613), wk = 0.0150000 k( 80) = ( 0.0000000 -0.4618802 0.0766871), wk = 0.0150000 k( 81) = ( 0.0000000 -0.4618802 0.1533742), wk = 0.0150000 k( 82) = ( 0.0000000 -0.4618802 0.2300613), wk = 0.0150000 k( 83) = ( -0.1000000 -0.2886751 0.0766871), wk = 0.0300000 k( 84) = ( -0.1000000 -0.2886751 0.1533742), wk = 0.0300000 k( 85) = ( -0.1000000 -0.2886751 0.2300613), wk = 0.0300000 k( 86) = ( -0.1000000 -0.4041452 0.0766871), wk = 0.0300000 k( 87) = ( -0.1000000 -0.4041452 0.1533742), wk = 0.0300000 k( 88) = ( -0.1000000 -0.4041452 0.2300613), wk = 0.0300000 k( 89) = ( -0.1000000 -0.5196152 0.0766871), wk = 0.0300000 k( 90) = ( -0.1000000 -0.5196152 0.1533742), wk = 0.0300000 k( 91) = ( -0.1000000 -0.5196152 0.2300613), wk = 0.0300000 k( 92) = ( -0.2000000 -0.4618802 0.0766871), wk = 0.0300000 k( 93) = ( -0.2000000 -0.4618802 0.1533742), wk = 0.0300000 k( 94) = ( -0.2000000 -0.4618802 0.2300613), wk = 0.0300000 PseudoPot. # 1 for N read from file: ./pseudo/N.pbesol-n-kjpaw_psl.0.1.UPF MD5 check sum: b3453f89936d6b99c7e663f1fa8e2231 Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ga read from file: ./pseudo/Ga.pbesol-dn-kjpaw_psl.0.2.UPF MD5 check sum: 09b753c83060418af1e5949ef207b022 Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1205 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, C_3v (3m) point group: Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 8 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 1 modes -A_1 L_1 To be done Representation 4 1 modes -A_1 L_1 To be done Representation 5 2 modes -E L_3 To be done Representation 6 2 modes -E L_3 To be done Representation 7 2 modes -E L_3 To be done Representation 8 2 modes -E L_3 To be done Alpha used in Ewald sum = 1.9000 PHONON : 7.46s CPU 8.00s WALL Electric Fields Calculation iter # 1 total cpu time : 61.4 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.219E-08 iter # 2 total cpu time : 76.7 secs av.it.: 12.9 thresh= 2.054E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.214E-09 iter # 3 total cpu time : 90.6 secs av.it.: 12.9 thresh= 3.484E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.455E-10 iter # 4 total cpu time : 103.9 secs av.it.: 12.0 thresh= 1.567E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.343E-10 iter # 5 total cpu time : 116.0 secs av.it.: 11.1 thresh= 1.159E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.079E-11 iter # 6 total cpu time : 127.8 secs av.it.: 10.5 thresh= 3.285E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.469E-12 iter # 7 total cpu time : 140.6 secs av.it.: 11.6 thresh= 1.212E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.138E-14 iter # 8 total cpu time : 153.9 secs av.it.: 12.5 thresh= 1.462E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.548E-15 End of electric fields calculation Dielectric constant in cartesian axis ( 5.825179845 -0.000000000 -0.000000000 ) ( 0.000000000 5.825179845 -0.000000000 ) ( -0.000000000 -0.000000000 5.979372119 ) Effective charges (d Force / dE) in cartesian axis atom 1 Ga Ex ( 2.62555 0.00000 0.00000 ) Ey ( 0.00000 2.62555 0.00000 ) Ez ( 0.00000 -0.00000 2.77694 ) atom 2 Ga Ex ( 2.62486 0.00000 -0.00000 ) Ey ( 0.00000 2.62486 -0.00000 ) Ez ( 0.00000 -0.00000 2.76810 ) atom 3 N Ex ( -2.60612 0.00000 0.00000 ) Ey ( 0.00000 -2.60612 -0.00000 ) Ez ( 0.00000 -0.00000 -2.74698 ) atom 4 N Ex ( -2.60670 0.00000 0.00000 ) Ey ( 0.00000 -2.60670 -0.00000 ) Ez ( 0.00000 0.00000 -2.74917 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 168.5 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.134E-05 iter # 2 total cpu time : 172.5 secs av.it.: 11.0 thresh= 4.620E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.982E-05 iter # 3 total cpu time : 176.4 secs av.it.: 10.4 thresh= 4.452E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.174E-07 iter # 4 total cpu time : 180.5 secs av.it.: 11.4 thresh= 3.426E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.810E-08 iter # 5 total cpu time : 184.4 secs av.it.: 10.2 thresh= 2.610E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.339E-10 iter # 6 total cpu time : 188.6 secs av.it.: 11.8 thresh= 2.888E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.496E-11 iter # 7 total cpu time : 192.9 secs av.it.: 11.8 thresh= 4.996E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.145E-12 iter # 8 total cpu time : 197.3 secs av.it.: 11.7 thresh= 1.465E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.947E-14 iter # 9 total cpu time : 201.7 secs av.it.: 12.1 thresh= 2.224E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.123E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 205.3 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.061E-04 iter # 2 total cpu time : 209.4 secs av.it.: 11.3 thresh= 1.030E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.111E-04 iter # 3 total cpu time : 213.3 secs av.it.: 10.6 thresh= 1.054E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.291E-06 iter # 4 total cpu time : 217.2 secs av.it.: 10.5 thresh= 2.300E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.261E-07 iter # 5 total cpu time : 221.2 secs av.it.: 10.6 thresh= 4.755E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.975E-09 iter # 6 total cpu time : 225.4 secs av.it.: 11.8 thresh= 9.987E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.359E-10 iter # 7 total cpu time : 231.4 secs av.it.: 11.9 thresh= 2.315E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.215E-11 iter # 8 total cpu time : 235.5 secs av.it.: 11.7 thresh= 6.492E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.918E-13 iter # 9 total cpu time : 239.9 secs av.it.: 12.2 thresh= 7.013E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.012E-13 iter # 10 total cpu time : 244.0 secs av.it.: 11.5 thresh= 5.488E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.662E-14 iter # 11 total cpu time : 248.1 secs av.it.: 11.3 thresh= 1.289E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.702E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 251.2 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.134E-05 iter # 2 total cpu time : 255.2 secs av.it.: 11.0 thresh= 4.620E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.982E-05 iter # 3 total cpu time : 259.1 secs av.it.: 10.4 thresh= 4.452E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.174E-07 iter # 4 total cpu time : 263.2 secs av.it.: 11.4 thresh= 3.426E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.802E-08 iter # 5 total cpu time : 267.0 secs av.it.: 10.2 thresh= 2.608E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.316E-10 iter # 6 total cpu time : 271.3 secs av.it.: 11.9 thresh= 2.884E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.499E-11 iter # 7 total cpu time : 275.5 secs av.it.: 11.9 thresh= 4.999E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-12 iter # 8 total cpu time : 279.8 secs av.it.: 11.8 thresh= 1.472E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.382E-14 iter # 9 total cpu time : 284.1 secs av.it.: 12.4 thresh= 2.895E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.520E-14 iter # 10 total cpu time : 292.4 secs av.it.: 11.5 thresh= 1.587E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.006E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 300.3 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.062E-04 iter # 2 total cpu time : 310.3 secs av.it.: 11.3 thresh= 1.030E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.111E-04 iter # 3 total cpu time : 317.1 secs av.it.: 10.6 thresh= 1.054E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.278E-06 iter # 4 total cpu time : 321.2 secs av.it.: 10.5 thresh= 2.297E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.249E-07 iter # 5 total cpu time : 325.1 secs av.it.: 10.6 thresh= 4.742E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.858E-09 iter # 6 total cpu time : 329.4 secs av.it.: 11.7 thresh= 9.929E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.251E-10 iter # 7 total cpu time : 333.7 secs av.it.: 11.9 thresh= 2.292E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.051E-11 iter # 8 total cpu time : 337.9 secs av.it.: 11.5 thresh= 6.365E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.744E-13 iter # 9 total cpu time : 342.1 secs av.it.: 12.0 thresh= 5.238E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.502E-14 iter # 10 total cpu time : 346.4 secs av.it.: 11.7 thresh= 2.739E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.083E-14 iter # 11 total cpu time : 350.6 secs av.it.: 11.6 thresh= 1.443E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.346E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 359.9 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-06 iter # 2 total cpu time : 368.8 secs av.it.: 12.2 thresh= 1.638E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.797E-08 iter # 3 total cpu time : 377.5 secs av.it.: 12.2 thresh= 1.341E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.051E-10 iter # 4 total cpu time : 386.0 secs av.it.: 11.7 thresh= 3.009E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.543E-11 iter # 5 total cpu time : 394.3 secs av.it.: 11.2 thresh= 8.089E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.132E-13 iter # 6 total cpu time : 402.8 secs av.it.: 11.9 thresh= 4.617E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.072E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 7 8 Self-consistent Calculation iter # 1 total cpu time : 409.1 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-06 iter # 2 total cpu time : 418.0 secs av.it.: 12.2 thresh= 1.638E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.791E-08 iter # 3 total cpu time : 426.8 secs av.it.: 12.2 thresh= 1.338E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.989E-10 iter # 4 total cpu time : 435.2 secs av.it.: 11.7 thresh= 2.998E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.516E-11 iter # 5 total cpu time : 445.9 secs av.it.: 11.2 thresh= 8.072E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.125E-13 iter # 6 total cpu time : 454.3 secs av.it.: 11.9 thresh= 4.610E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.064E-15 End of self-consistent calculation Convergence has been achieved Representation # 7 modes # 9 10 Self-consistent Calculation iter # 1 total cpu time : 460.0 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.139E-07 iter # 2 total cpu time : 468.8 secs av.it.: 12.3 thresh= 7.168E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.347E-09 iter # 3 total cpu time : 479.9 secs av.it.: 12.3 thresh= 9.136E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.849E-11 iter # 4 total cpu time : 495.9 secs av.it.: 11.6 thresh= 8.276E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.561E-12 iter # 5 total cpu time : 503.9 secs av.it.: 11.0 thresh= 1.887E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.238E-14 iter # 6 total cpu time : 512.6 secs av.it.: 12.2 thresh= 2.059E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.802E-16 End of self-consistent calculation Convergence has been achieved Representation # 8 modes # 11 12 Self-consistent Calculation iter # 1 total cpu time : 518.2 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.136E-07 iter # 2 total cpu time : 526.9 secs av.it.: 12.3 thresh= 7.167E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.341E-09 iter # 3 total cpu time : 535.7 secs av.it.: 12.3 thresh= 9.133E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.848E-11 iter # 4 total cpu time : 544.0 secs av.it.: 11.6 thresh= 8.275E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.553E-12 iter # 5 total cpu time : 552.0 secs av.it.: 11.0 thresh= 1.885E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.245E-14 iter # 6 total cpu time : 560.7 secs av.it.: 12.2 thresh= 2.060E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.787E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 5.825179845 -0.000000000 -0.000000000 ) ( 0.000000000 5.825179845 -0.000000000 ) ( -0.000000000 -0.000000000 5.979372119 ) Effective charges (d Force / dE) in cartesian axis atom 1 Ga Ex ( 2.62555 0.00000 0.00000 ) Ey ( 0.00000 2.62555 0.00000 ) Ez ( 0.00000 -0.00000 2.77694 ) atom 2 Ga Ex ( 2.62486 0.00000 -0.00000 ) Ey ( 0.00000 2.62486 -0.00000 ) Ez ( 0.00000 -0.00000 2.76810 ) atom 3 N Ex ( -2.60612 0.00000 0.00000 ) Ey ( 0.00000 -2.60612 -0.00000 ) Ez ( 0.00000 -0.00000 -2.74698 ) atom 4 N Ex ( -2.60670 0.00000 0.00000 ) Ey ( 0.00000 -2.60670 -0.00000 ) Ez ( 0.00000 0.00000 -2.74917 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -0.861081 [THz] = -28.722558 [cm-1] freq ( 2) = -0.861081 [THz] = -28.722558 [cm-1] freq ( 3) = 0.290776 [THz] = 9.699259 [cm-1] freq ( 4) = 4.004845 [THz] = 133.587259 [cm-1] freq ( 5) = 4.004845 [THz] = 133.587259 [cm-1] freq ( 6) = 9.811711 [THz] = 327.283458 [cm-1] freq ( 7) = 15.564963 [THz] = 519.191266 [cm-1] freq ( 8) = 16.231642 [THz] = 541.429307 [cm-1] freq ( 9) = 16.231642 [THz] = 541.429307 [cm-1] freq ( 10) = 16.510116 [THz] = 550.718195 [cm-1] freq ( 11) = 16.510116 [THz] = 550.718195 [cm-1] freq ( 12) = 20.314461 [THz] = 677.617466 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = -28.7 [cm-1] --> E L_3 I+R freq ( 3 - 3) = 9.7 [cm-1] --> A_1 L_1 I+R freq ( 4 - 5) = 133.6 [cm-1] --> E L_3 I+R freq ( 6 - 6) = 327.3 [cm-1] --> A_1 L_1 I+R freq ( 7 - 7) = 519.2 [cm-1] --> A_1 L_1 I+R freq ( 8 - 9) = 541.4 [cm-1] --> E L_3 I+R freq ( 10 - 11) = 550.7 [cm-1] --> E L_3 I+R freq ( 12 - 12) = 677.6 [cm-1] --> A_1 L_1 I+R PHONON : 9m 3.29s CPU 9m20.83s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 5.50s CPU 5.81s WALL ( 1 calls) phq_init : 5.50s CPU 5.81s WALL ( 1 calls) set_drhoc : 0.07s CPU 0.07s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.07s CPU 0.21s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) dvanqq : 0.07s CPU 0.07s WALL ( 1 calls) drho : 4.66s CPU 4.95s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 139.24s CPU 145.92s WALL ( 1 calls) dielec : 0.00s CPU 0.01s WALL ( 1 calls) zstar_eu : 11.34s CPU 11.63s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.59s CPU 0.61s WALL ( 1 calls) phqscf : 385.24s CPU 395.24s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 385.24s CPU 395.24s WALL ( 1 calls) solve_linter : 384.40s CPU 394.37s WALL ( 8 calls) drhodv : 0.82s CPU 0.84s WALL ( 8 calls) dynmat0 : 0.59s CPU 0.61s WALL ( 1 calls) dynmat_us : 0.50s CPU 0.51s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.07s CPU 0.07s WALL ( 1 calls) dynmat_us : 0.50s CPU 0.51s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 385.24s CPU 395.24s WALL ( 1 calls) solve_linter : 384.40s CPU 394.37s WALL ( 8 calls) solve_linter : 384.40s CPU 394.37s WALL ( 8 calls) dvqpsi_us : 9.20s CPU 9.39s WALL ( 2256 calls) ortho : 4.36s CPU 3.99s WALL ( 10904 calls) cgsolve : 432.64s CPU 443.42s WALL ( 10904 calls) incdrhoscf : 32.38s CPU 32.77s WALL ( 10904 calls) addusddens : 0.35s CPU 0.34s WALL ( 73 calls) vpsifft : 18.16s CPU 18.57s WALL ( 7238 calls) dv_of_drho : 0.14s CPU 0.14s WALL ( 116 calls) mix_pot : 0.06s CPU 0.12s WALL ( 73 calls) psymdvscf : 0.79s CPU 0.81s WALL ( 65 calls) newdq : 0.46s CPU 0.46s WALL ( 73 calls) adddvscf : 1.38s CPU 1.44s WALL ( 9212 calls) drhodvus : 0.00s CPU 0.00s WALL ( 8 calls) dvqpsi_us : 9.20s CPU 9.39s WALL ( 2256 calls) dvqpsi_us_on : 3.16s CPU 3.28s WALL ( 2256 calls) cgsolve : 432.64s CPU 443.42s WALL ( 10904 calls) ch_psi : 419.56s CPU 429.12s WALL ( 194596 calls) ch_psi : 419.56s CPU 429.12s WALL ( 194596 calls) h_psiq : 371.07s CPU 384.52s WALL ( 194596 calls) last : 47.83s CPU 43.72s WALL ( 194596 calls) h_psiq : 371.07s CPU 384.52s WALL ( 194596 calls) firstfft : 157.65s CPU 166.74s WALL ( 2352460 calls) secondfft : 169.52s CPU 169.46s WALL ( 2352460 calls) add_vuspsi : 10.56s CPU 11.11s WALL ( 194596 calls) incdrhoscf : 32.38s CPU 32.77s WALL ( 10904 calls) addusdbec : 2.36s CPU 1.99s WALL ( 12032 calls) drhodvus : 0.00s CPU 0.00s WALL ( 8 calls) General routines calbec : 40.53s CPU 45.50s WALL ( 445216 calls) fft : 0.34s CPU 0.29s WALL ( 2207 calls) ffts : 0.37s CPU 0.25s WALL ( 2364 calls) fftw : 377.31s CPU 387.88s WALL ( 5532308 calls) davcio : 0.16s CPU 5.19s WALL ( 51727 calls) write_rec : 0.05s CPU 0.18s WALL ( 81 calls) PHONON : 9m 3.29s CPU 9m20.83s WALL This run was terminated on: 4:42:21 17Feb2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=