Program PHONON v.5.4.0 (svn rev. 12522) starts on 22Jun2016 at 12:37:40 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 HOST : @host@ ARCH : x86_64 CC : cc CPP : cpp F90 : mpif90 F77 : gfortran DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a FFT LIBS : MASS LIBS : Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Reading data from directory: ./gan.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 = PZ ( 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 145 145 42 4675 4675 755 Max 146 146 43 4684 4684 758 Sum 583 583 169 18725 18725 3027 Dynamical matrices for ( 2, 2, 2) uniform grid of q-points ( 4q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 -0.306727120 3 0.000000000 -0.577350269 0.000000000 4 0.000000000 -0.577350269 -0.306727120 Eigenvectors exchange needed 1 3 Eigenvectors exchange needed 3 4 Eigenvectors exchange needed 5 9 Eigenvectors exchange needed 5 10 Eigenvectors exchange needed 6 9 Eigenvectors exchange needed 7 10 Eigenvectors exchange needed 9 11 Eigenvectors exchange needed 9 12 Eigenvectors exchange needed 10 11 Eigenvectors exchange needed 11 12 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 4 lattice parameter (alat) = 5.9548 a.u. unit-cell volume = 298.0982 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PZ ( 1 1 0 0 0 0) celldm(1)= 5.95484 celldm(2)= 0.00000 celldm(3)= 1.63011 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 1.6301 ) 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) = ( 0.50000 0.28868 0.00000 ) 2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61362 ) 3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81506 ) 4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42868 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 215.5719 ( 4684 G-vectors) FFT grid: ( 30, 30, 48) number of k points= 6 PseudoPot. # 1 for Ga read from file: ../../pp/Ga_ONCV_LDA-1.0.upf MD5 check sum: aa53f01b5b1bc262ee90d3e7364c05dc Pseudo is Norm-conserving, Zval = 13.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1836 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for N read from file: ../../pp/N_ONCV_LDA-1.0.upf MD5 check sum: a8d62861a3c272bdc607823331005e61 Pseudo is Norm-conserving, Zval = 5.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1058 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Mode symmetry, C_6v (6mm) point group: Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 8 irreducible representations Representation 1 1 modes -A_1 To be done Representation 2 1 modes -A_1 To be done Representation 3 1 modes -B_2 To be done Representation 4 1 modes -B_2 To be done Representation 5 2 modes -E_1 To be done Representation 6 2 modes -E_1 To be done Representation 7 2 modes -E_2 To be done Representation 8 2 modes -E_2 To be done Alpha used in Ewald sum = 2.2000 PHONON : 1.00s CPU 1.00s WALL Electric Fields Calculation iter # 1 total cpu time : 25.2 secs av.it.: 8.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.134E-08 iter # 2 total cpu time : 35.1 secs av.it.: 15.1 thresh= 2.671E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.141E-09 iter # 3 total cpu time : 44.9 secs av.it.: 15.0 thresh= 7.837E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.035E-10 iter # 4 total cpu time : 54.7 secs av.it.: 15.0 thresh= 2.009E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.326E-11 End of electric fields calculation Dielectric constant in cartesian axis ( 9.200434533 -0.000000000 0.000000000 ) ( -0.000000000 9.200434533 -0.000000000 ) ( 0.000000000 0.000000000 7.527171826 ) Effective charges (d Force / dE) in cartesian axis atom 1 Ga Ex ( 2.54380 -0.00000 0.00000 ) Ey ( -0.00000 2.54380 -0.00000 ) Ez ( -0.00000 0.00000 2.73149 ) atom 2 N Ex ( -3.63682 -0.00000 0.00000 ) Ey ( -0.00000 -3.63682 -0.00000 ) Ez ( 0.00000 -0.00000 -2.85650 ) atom 3 Ga Ex ( 2.54380 0.00000 0.00000 ) Ey ( 0.00000 2.54380 -0.00000 ) Ez ( 0.00000 0.00000 2.73149 ) atom 4 N Ex ( -3.63682 -0.00000 0.00000 ) Ey ( 0.00000 -3.63682 -0.00000 ) Ez ( 0.00000 0.00000 -2.85650 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 59.3 secs av.it.: 9.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.766E-05 iter # 2 total cpu time : 62.2 secs av.it.: 13.3 thresh= 6.137E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.831E-06 iter # 3 total cpu time : 65.1 secs av.it.: 12.8 thresh= 2.415E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.148E-08 iter # 4 total cpu time : 67.9 secs av.it.: 12.3 thresh= 1.071E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.167E-09 iter # 5 total cpu time : 70.8 secs av.it.: 12.5 thresh= 4.655E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.186E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 72.8 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.928E-06 iter # 2 total cpu time : 75.6 secs av.it.: 12.3 thresh= 1.711E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.582E-08 iter # 3 total cpu time : 78.4 secs av.it.: 12.8 thresh= 2.754E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.028E-09 iter # 4 total cpu time : 81.3 secs av.it.: 12.5 thresh= 3.207E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.057E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 83.4 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.385E-05 iter # 2 total cpu time : 86.1 secs av.it.: 12.0 thresh= 7.990E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.732E-05 iter # 3 total cpu time : 88.7 secs av.it.: 11.3 thresh= 8.793E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.272E-07 iter # 4 total cpu time : 91.3 secs av.it.: 11.5 thresh= 7.919E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.804E-08 iter # 5 total cpu time : 94.0 secs av.it.: 11.8 thresh= 1.674E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.473E-10 iter # 6 total cpu time : 96.8 secs av.it.: 12.5 thresh= 2.544E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.105E-11 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 99.3 secs av.it.: 10.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.679E-04 iter # 2 total cpu time : 102.1 secs av.it.: 12.5 thresh= 2.163E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.810E-04 iter # 3 total cpu time : 104.8 secs av.it.: 11.5 thresh= 2.795E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.435E-06 iter # 4 total cpu time : 107.4 secs av.it.: 11.7 thresh= 2.331E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.217E-07 iter # 5 total cpu time : 110.1 secs av.it.: 11.7 thresh= 6.494E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.657E-09 iter # 6 total cpu time : 112.9 secs av.it.: 12.0 thresh= 8.750E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.138E-11 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 117.0 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.411E-07 iter # 2 total cpu time : 123.4 secs av.it.: 13.8 thresh= 8.609E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.862E-08 iter # 3 total cpu time : 129.8 secs av.it.: 14.2 thresh= 1.364E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.054E-10 iter # 4 total cpu time : 136.2 secs av.it.: 14.4 thresh= 1.433E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.085E-12 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 7 8 Self-consistent Calculation iter # 1 total cpu time : 141.0 secs av.it.: 9.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.480E-06 iter # 2 total cpu time : 147.6 secs av.it.: 14.8 thresh= 3.079E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.470E-06 iter # 3 total cpu time : 154.0 secs av.it.: 14.4 thresh= 1.212E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.143E-10 iter # 4 total cpu time : 160.3 secs av.it.: 14.6 thresh= 2.673E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.841E-12 End of self-consistent calculation Convergence has been achieved Representation # 7 modes # 9 10 Self-consistent Calculation iter # 1 total cpu time : 165.2 secs av.it.: 10.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-05 iter # 2 total cpu time : 171.7 secs av.it.: 14.8 thresh= 3.311E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.062E-06 iter # 3 total cpu time : 178.1 secs av.it.: 14.4 thresh= 1.436E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.888E-10 iter # 4 total cpu time : 184.4 secs av.it.: 14.0 thresh= 2.427E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.549E-11 End of self-consistent calculation Convergence has been achieved Representation # 8 modes # 11 12 Self-consistent Calculation iter # 1 total cpu time : 188.3 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.081E-07 iter # 2 total cpu time : 194.5 secs av.it.: 13.8 thresh= 9.530E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.164E-08 iter # 3 total cpu time : 200.9 secs av.it.: 14.5 thresh= 2.272E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.137E-09 iter # 4 total cpu time : 207.2 secs av.it.: 14.6 thresh= 3.373E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.054E-12 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 ( 9.200434533 -0.000000000 0.000000000 ) ( -0.000000000 9.200434533 -0.000000000 ) ( 0.000000000 0.000000000 7.527171826 ) Effective charges (d Force / dE) in cartesian axis atom 1 Ga Ex ( 2.54380 -0.00000 0.00000 ) Ey ( -0.00000 2.54380 -0.00000 ) Ez ( -0.00000 0.00000 2.73149 ) atom 2 N Ex ( -3.63682 -0.00000 0.00000 ) Ey ( -0.00000 -3.63682 -0.00000 ) Ez ( 0.00000 -0.00000 -2.85650 ) atom 3 Ga Ex ( 2.54380 0.00000 0.00000 ) Ey ( 0.00000 2.54380 -0.00000 ) Ez ( 0.00000 0.00000 2.73149 ) atom 4 N Ex ( -3.63682 -0.00000 0.00000 ) Ey ( 0.00000 -3.63682 -0.00000 ) Ez ( 0.00000 0.00000 -2.85650 ) Effective charges (d P / du) in cartesian axis atom 1 Ga Px ( 2.54318 0.00000 0.00000 ) Py ( 0.00000 2.54318 0.00000 ) Pz ( 0.00000 0.00000 2.72723 ) atom 2 N Px ( -3.65075 0.00000 0.00000 ) Py ( 0.00000 -3.65075 -0.00000 ) Pz ( 0.00000 -0.00000 -2.86463 ) atom 3 Ga Px ( 2.54318 0.00000 0.00000 ) Py ( 0.00000 2.54318 0.00000 ) Pz ( 0.00000 0.00000 2.72723 ) atom 4 N Px ( -3.65075 0.00000 0.00000 ) Py ( 0.00000 -3.65075 -0.00000 ) Pz ( 0.00000 -0.00000 -2.86463 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -3.481955 [THz] = -116.145503 [cm-1] freq ( 2) = -3.481955 [THz] = -116.145503 [cm-1] freq ( 3) = -1.002577 [THz] = -33.442379 [cm-1] freq ( 4) = -0.987596 [THz] = -32.942659 [cm-1] freq ( 5) = -0.987596 [THz] = -32.942659 [cm-1] freq ( 6) = 9.298687 [THz] = 310.170812 [cm-1] freq ( 7) = 16.099812 [THz] = 537.031924 [cm-1] freq ( 8) = 16.879849 [THz] = 563.051155 [cm-1] freq ( 9) = 16.879849 [THz] = 563.051155 [cm-1] freq ( 10) = 16.901874 [THz] = 563.785834 [cm-1] freq ( 11) = 16.901874 [THz] = 563.785834 [cm-1] freq ( 12) = 20.893198 [THz] = 696.922067 [cm-1] ************************************************************************** Mode symmetry, C_6v (6mm) point group: freq ( 1 - 2) = -116.1 [cm-1] --> E_2 R freq ( 3 - 3) = -33.4 [cm-1] --> A_1 I+R freq ( 4 - 5) = -32.9 [cm-1] --> E_1 I+R freq ( 6 - 6) = 310.2 [cm-1] --> B_2 freq ( 7 - 7) = 537.0 [cm-1] --> A_1 I+R freq ( 8 - 9) = 563.1 [cm-1] --> E_2 R freq ( 10 - 11) = 563.8 [cm-1] --> E_1 I+R freq ( 12 - 12) = 696.9 [cm-1] --> B_2 Calculation of q = 0.0000000 0.0000000 -0.3067271 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 145 145 42 4675 4675 759 Max 146 146 43 4684 4684 760 Sum 583 583 169 18725 18725 3039 bravais-lattice index = 4 lattice parameter (alat) = 5.9548 a.u. unit-cell volume = 298.0982 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = PZ ( 1 1 0 0 0 0) celldm(1)= 5.954843 celldm(2)= 0.000000 celldm(3)= 1.630113 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 1.630113 ) 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 0.613454 ) PseudoPot. # 1 for Ga read from file: ../../pp/Ga_ONCV_LDA-1.0.upf MD5 check sum: aa53f01b5b1bc262ee90d3e7364c05dc Pseudo is Norm-conserving, Zval = 13.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1836 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for N read from file: ../../pp/N_ONCV_LDA-1.0.upf MD5 check sum: a8d62861a3c272bdc607823331005e61 Pseudo is Norm-conserving, Zval = 5.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1058 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) N 5.00 14.00700 N ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( 0.5000000 0.2886751 0.0000000 ) 2 N tau( 2) = ( 0.5000000 0.2886751 0.6136223 ) 3 Ga tau( 3) = ( -0.0000000 0.5773503 0.8150567 ) 4 N tau( 4) = ( -0.0000000 0.5773503 1.4286791 ) number of k points= 12 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000000 0.0000000 -0.3067271), wk = 0.0000000 k( 3) = ( 0.0000000 0.0000000 0.2044847), wk = 0.1481481 k( 4) = ( 0.0000000 0.0000000 -0.1022424), wk = 0.0000000 k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.4444444 k( 6) = ( 0.0000000 0.3849002 -0.3067271), wk = 0.0000000 k( 7) = ( 0.0000000 0.3849002 0.2044847), wk = 0.8888889 k( 8) = ( 0.0000000 0.3849002 -0.1022424), wk = 0.0000000 k( 9) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1481481 k( 10) = ( 0.3333333 0.5773503 -0.3067271), wk = 0.0000000 k( 11) = ( 0.3333333 0.5773503 0.2044847), wk = 0.2962963 k( 12) = ( 0.3333333 0.5773503 -0.1022424), wk = 0.0000000 Dense grid: 18725 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 592, 18) NL pseudopotentials 0.47 Mb ( 592, 52) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4684) G-vector shells 0.01 Mb ( 889) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 592, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 52, 18) The potential is recalculated from file : ./_ph0/gan.q_2/gan.save/charge-density.dat Starting wfc are 26 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 11.6 total cpu time spent up to now is 4.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2333 PWs) bands (ev): -5.1280 -4.2021 -2.7268 -2.7108 -2.7108 -2.6457 -2.6457 -2.4375 -2.4375 -2.3303 -2.3303 -0.9009 3.6231 9.9410 9.9410 10.9719 11.0315 11.0315 k = 0.0000 0.0000-0.3067 ( 2364 PWs) bands (ev): -4.5353 -4.5353 -2.6890 -2.6890 -2.6890 -2.6890 -2.3740 -2.3740 -2.3740 -2.3740 -2.3485 -2.3485 7.0760 7.0760 10.4724 10.4724 10.4724 10.4724 k = 0.0000 0.0000 0.2045 ( 2364 PWs) bands (ev): -4.8125 -4.3280 -2.7029 -2.7029 -2.6699 -2.6699 -2.6062 -2.4027 -2.4027 -2.3500 -2.3500 -1.8549 5.4844 8.7035 10.2019 10.2019 10.7492 10.7492 k = 0.0000 0.0000-0.1022 ( 2364 PWs) bands (ev): -5.0415 -4.2284 -2.7094 -2.7094 -2.7041 -2.6529 -2.6529 -2.4277 -2.4277 -2.3353 -2.3353 -1.2318 4.1816 10.0097 10.0097 10.1716 10.9538 10.9538 k = 0.0000 0.3849 0.0000 ( 2325 PWs) bands (ev): -4.3766 -4.0663 -2.6553 -2.6327 -2.5481 -2.4812 -2.4809 -2.4452 -2.3892 -2.3124 -1.9777 -0.2624 4.8110 5.8852 7.0090 8.5150 9.6690 10.2391 k = 0.0000 0.3849-0.3067 ( 2336 PWs) bands (ev): -4.1411 -4.1411 -2.6478 -2.6478 -2.5536 -2.5536 -2.4442 -2.4442 -2.3578 -2.3578 -1.3915 -1.3915 5.3773 5.3773 8.8132 8.8132 9.3080 9.3080 k = 0.0000 0.3849 0.2045 ( 2339 PWs) bands (ev): -4.2383 -4.0855 -2.6645 -2.6084 -2.5930 -2.5157 -2.4703 -2.4263 -2.3751 -2.3373 -1.7314 -0.9241 4.9637 5.9365 7.6557 8.8980 9.6238 9.7507 k = 0.0000 0.3849-0.1022 ( 2329 PWs) bands (ev): -4.3358 -4.0683 -2.6606 -2.6220 -2.5651 -2.4900 -2.4865 -2.4298 -2.3858 -2.3195 -1.9197 -0.4654 4.7942 6.2237 6.8800 8.6152 9.7740 10.1025 k = 0.3333 0.5774 0.0000 ( 2334 PWs) bands (ev): -4.0802 -4.0802 -2.7145 -2.4876 -2.4876 -2.4724 -2.4553 -2.4553 -2.4055 -2.3540 -0.4058 -0.4058 5.4313 5.4773 5.4773 7.8623 7.8623 8.1351 k = 0.3333 0.5774-0.3067 ( 2322 PWs) bands (ev): -4.0312 -4.0312 -2.5841 -2.5841 -2.5653 -2.5653 -2.4185 -2.4185 -2.3885 -2.3885 -0.3802 -0.3802 4.5919 4.5919 6.5749 6.5749 9.4521 9.4521 k = 0.3333 0.5774 0.2045 ( 2310 PWs) bands (ev): -4.0437 -4.0437 -2.6405 -2.5668 -2.5668 -2.4988 -2.4135 -2.4093 -2.3979 -2.3979 -0.3865 -0.3865 4.7634 4.7634 5.9722 7.2736 9.0825 9.0825 k = 0.3333 0.5774-0.1022 ( 2337 PWs) bands (ev): -4.0682 -4.0682 -2.6951 -2.5252 -2.5252 -2.4752 -2.4253 -2.4253 -2.4079 -2.3740 -0.3998 -0.3998 5.1873 5.1873 5.5710 7.8818 8.3073 8.3073 highest occupied level (ev): 11.0315 Writing output data file gan.save bravais-lattice index = 4 lattice parameter (alat) = 5.9548 a.u. unit-cell volume = 298.0982 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PZ ( 1 1 0 0 0 0) celldm(1)= 5.95484 celldm(2)= 0.00000 celldm(3)= 1.63011 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 1.6301 ) 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) = ( 0.50000 0.28868 0.00000 ) 2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61362 ) 3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81506 ) 4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42868 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 -0.3067271 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 215.5719 ( 4684 G-vectors) FFT grid: ( 30, 30, 48) number of k points= 12 PseudoPot. # 1 for Ga read from file: ../../pp/Ga_ONCV_LDA-1.0.upf MD5 check sum: aa53f01b5b1bc262ee90d3e7364c05dc Pseudo is Norm-conserving, Zval = 13.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1836 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for N read from file: ../../pp/N_ONCV_LDA-1.0.upf MD5 check sum: a8d62861a3c272bdc607823331005e61 Pseudo is Norm-conserving, Zval = 5.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1058 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Mode symmetry, C_6v (6mm) point group: Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -A_1 To be done Representation 2 2 modes -A_1 To be done Representation 3 4 modes -E_1 To be done Representation 4 4 modes -E_1 To be done Alpha used in Ewald sum = 2.2000 PHONON : 3m32.35s CPU 3m32.96s WALL Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 216.9 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.032E-04 iter # 2 total cpu time : 222.4 secs av.it.: 12.2 thresh= 1.016E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.617E-04 iter # 3 total cpu time : 227.3 secs av.it.: 10.8 thresh= 2.149E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.792E-07 iter # 4 total cpu time : 233.0 secs av.it.: 12.8 thresh= 6.158E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.113E-08 iter # 5 total cpu time : 238.4 secs av.it.: 11.9 thresh= 2.848E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-10 iter # 6 total cpu time : 244.6 secs av.it.: 13.6 thresh= 1.432E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.862E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 249.6 secs av.it.: 10.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.529E-04 iter # 2 total cpu time : 255.4 secs av.it.: 12.9 thresh= 2.555E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.281E-03 iter # 3 total cpu time : 260.5 secs av.it.: 10.8 thresh= 5.728E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-06 iter # 4 total cpu time : 266.7 secs av.it.: 14.0 thresh= 1.121E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.213E-07 iter # 5 total cpu time : 272.2 secs av.it.: 11.9 thresh= 6.491E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.903E-09 iter # 6 total cpu time : 278.1 secs av.it.: 12.8 thresh= 5.388E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.382E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 5 6 7 8 Self-consistent Calculation iter # 1 total cpu time : 287.9 secs av.it.: 10.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.543E-06 iter # 2 total cpu time : 302.0 secs av.it.: 16.2 thresh= 1.595E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.334E-07 iter # 3 total cpu time : 315.7 secs av.it.: 15.3 thresh= 6.583E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.662E-10 iter # 4 total cpu time : 329.3 secs av.it.: 15.3 thresh= 1.289E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.153E-12 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 9 10 11 12 Self-consistent Calculation iter # 1 total cpu time : 337.3 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.041E-07 iter # 2 total cpu time : 350.9 secs av.it.: 15.3 thresh= 4.517E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.089E-09 iter # 3 total cpu time : 364.7 secs av.it.: 15.6 thresh= 8.994E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.868E-10 iter # 4 total cpu time : 378.4 secs av.it.: 15.4 thresh= 1.367E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.297E-12 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 -0.306727120 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 -0.306727120 ) ************************************************************************** freq ( 1) = -3.536519 [THz] = -117.965568 [cm-1] freq ( 2) = -3.536519 [THz] = -117.965568 [cm-1] freq ( 3) = -3.536519 [THz] = -117.965568 [cm-1] freq ( 4) = -3.536519 [THz] = -117.965568 [cm-1] freq ( 5) = 5.753201 [THz] = 191.906134 [cm-1] freq ( 6) = 5.753201 [THz] = 191.906134 [cm-1] freq ( 7) = 16.757399 [THz] = 558.966668 [cm-1] freq ( 8) = 16.757399 [THz] = 558.966668 [cm-1] freq ( 9) = 16.757399 [THz] = 558.966668 [cm-1] freq ( 10) = 16.757399 [THz] = 558.966668 [cm-1] freq ( 11) = 21.223837 [THz] = 707.951013 [cm-1] freq ( 12) = 21.223837 [THz] = 707.951013 [cm-1] ************************************************************************** Mode symmetry, C_6v (6mm) point group: freq ( 1 - 2) = -118.0 [cm-1] --> E_1 freq ( 3 - 4) = -118.0 [cm-1] --> E_2 freq ( 5 - 5) = 191.9 [cm-1] --> A_1 freq ( 6 - 6) = 191.9 [cm-1] --> B_2 freq ( 7 - 8) = 559.0 [cm-1] --> E_1 freq ( 9 - 10) = 559.0 [cm-1] --> E_2 freq ( 11 - 11) = 708.0 [cm-1] --> A_1 freq ( 12 - 12) = 708.0 [cm-1] --> B_2 Calculation of q = 0.0000000 -0.5773503 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 145 145 46 4675 4675 819 Max 146 146 47 4684 4684 823 Sum 583 583 187 18725 18725 3285 bravais-lattice index = 4 lattice parameter (alat) = 5.9548 a.u. unit-cell volume = 298.0982 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = PZ ( 1 1 0 0 0 0) celldm(1)= 5.954843 celldm(2)= 0.000000 celldm(3)= 1.630113 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 1.630113 ) 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 0.613454 ) PseudoPot. # 1 for Ga read from file: ../../pp/Ga_ONCV_LDA-1.0.upf MD5 check sum: aa53f01b5b1bc262ee90d3e7364c05dc Pseudo is Norm-conserving, Zval = 13.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1836 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for N read from file: ../../pp/N_ONCV_LDA-1.0.upf MD5 check sum: a8d62861a3c272bdc607823331005e61 Pseudo is Norm-conserving, Zval = 5.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1058 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) N 5.00 14.00700 N ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( 0.5000000 0.2886751 0.0000000 ) 2 N tau( 2) = ( 0.5000000 0.2886751 0.6136223 ) 3 Ga tau( 3) = ( -0.0000000 0.5773503 0.8150567 ) 4 N tau( 4) = ( -0.0000000 0.5773503 1.4286791 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0000000 k( 3) = ( 0.0000000 0.0000000 0.2044847), wk = 0.1481481 k( 4) = ( 0.0000000 -0.5773503 0.2044847), wk = 0.0000000 k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1481481 k( 6) = ( 0.0000000 -0.1924501 0.0000000), wk = 0.0000000 k( 7) = ( 0.0000000 0.3849002 0.2044847), wk = 0.2962963 k( 8) = ( 0.0000000 -0.1924501 0.2044847), wk = 0.0000000 k( 9) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1481481 k( 10) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( 0.3333333 0.5773503 0.2044847), wk = 0.2962963 k( 12) = ( 0.3333333 0.0000000 0.2044847), wk = 0.0000000 k( 13) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.2962963 k( 14) = ( -0.3333333 -0.7698004 0.0000000), wk = 0.0000000 k( 15) = ( -0.3333333 -0.1924501 0.2044847), wk = 0.5925926 k( 16) = ( -0.3333333 -0.7698004 0.2044847), wk = 0.0000000 Dense grid: 18725 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 604, 18) NL pseudopotentials 0.48 Mb ( 604, 52) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4684) G-vector shells 0.01 Mb ( 911) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 604, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 52, 18) The potential is recalculated from file : ./_ph0/gan.q_3/gan.save/charge-density.dat Starting wfc are 26 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 11.7 total cpu time spent up to now is 11.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2333 PWs) bands (ev): -5.1280 -4.2021 -2.7268 -2.7108 -2.7108 -2.6457 -2.6457 -2.4375 -2.4375 -2.3303 -2.3303 -0.9009 3.6231 9.9410 9.9410 10.9719 11.0315 11.0315 k = 0.0000-0.5774 0.0000 ( 2336 PWs) bands (ev): -4.2095 -4.0460 -2.6606 -2.6302 -2.5278 -2.4848 -2.4327 -2.4221 -2.3417 -2.3027 -1.0214 -0.4091 4.2974 5.5278 6.5878 8.1296 8.6605 9.9755 k = 0.0000 0.0000 0.2045 ( 2364 PWs) bands (ev): -4.8125 -4.3280 -2.7029 -2.7029 -2.6699 -2.6699 -2.6062 -2.4027 -2.4027 -2.3500 -2.3500 -1.8549 5.4844 8.7035 10.2019 10.2019 10.7492 10.7492 k = 0.0000-0.5774 0.2045 ( 2338 PWs) bands (ev): -4.1274 -4.0459 -2.6777 -2.6144 -2.5776 -2.4748 -2.4568 -2.3771 -2.3386 -2.3230 -0.9007 -0.5809 3.9557 4.5986 8.0890 8.5378 9.3505 9.4478 k = 0.0000 0.3849 0.0000 ( 2325 PWs) bands (ev): -4.3766 -4.0663 -2.6553 -2.6327 -2.5481 -2.4812 -2.4809 -2.4452 -2.3892 -2.3124 -1.9777 -0.2624 4.8110 5.8852 7.0090 8.5150 9.6690 10.2391 k = 0.0000-0.1925 0.0000 ( 2339 PWs) bands (ev): -4.8558 -4.1422 -2.6939 -2.6729 -2.6280 -2.5942 -2.5903 -2.4613 -2.4370 -2.3719 -2.3244 -0.6907 4.0278 8.1815 9.3075 9.3982 10.6691 10.7752 k = 0.0000 0.3849 0.2045 ( 2339 PWs) bands (ev): -4.2383 -4.0855 -2.6645 -2.6084 -2.5930 -2.5157 -2.4703 -2.4263 -2.3751 -2.3373 -1.7314 -0.9241 4.9637 5.9365 7.6557 8.8980 9.6238 9.7507 k = 0.0000-0.1925 0.2045 ( 2347 PWs) bands (ev): -4.5903 -4.2245 -2.6787 -2.6582 -2.6429 -2.6167 -2.5387 -2.4241 -2.4040 -2.3481 -2.3274 -1.5909 5.6475 8.0547 8.7316 9.7161 9.9636 10.4015 k = 0.3333 0.5774 0.0000 ( 2334 PWs) bands (ev): -4.0802 -4.0802 -2.7145 -2.4876 -2.4876 -2.4724 -2.4553 -2.4553 -2.4055 -2.3540 -0.4058 -0.4058 5.4313 5.4773 5.4773 7.8623 7.8623 8.1351 k = 0.3333 0.0000 0.0000 ( 2335 PWs) bands (ev): -4.4797 -4.0801 -2.6596 -2.6332 -2.5639 -2.5375 -2.4830 -2.4185 -2.4047 -2.3569 -2.1804 -0.3467 4.7061 6.7597 7.2616 8.5114 9.9432 10.0628 k = 0.3333 0.5774 0.2045 ( 2310 PWs) bands (ev): -4.0437 -4.0437 -2.6405 -2.5668 -2.5668 -2.4988 -2.4135 -2.4093 -2.3979 -2.3979 -0.3865 -0.3865 4.7634 4.7634 5.9722 7.2736 9.0825 9.0825 k = 0.3333 0.0000 0.2045 ( 2351 PWs) bands (ev): -4.3086 -4.1110 -2.6381 -2.6244 -2.5896 -2.5742 -2.4691 -2.4665 -2.3727 -2.3618 -1.9522 -1.1118 5.4807 6.6794 7.8545 8.5381 9.4062 9.8277 k =-0.3333-0.1925 0.0000 ( 2325 PWs) bands (ev): -4.3766 -4.0663 -2.6553 -2.6327 -2.5481 -2.4812 -2.4809 -2.4452 -2.3892 -2.3124 -1.9777 -0.2624 4.8110 5.8852 7.0090 8.5150 9.6690 10.2391 k =-0.3333-0.7698 0.0000 ( 2338 PWs) bands (ev): -4.1941 -4.0500 -2.6831 -2.5930 -2.4972 -2.4835 -2.4595 -2.4380 -2.3695 -2.3331 -1.2208 -0.1563 4.7448 5.7780 6.6153 7.1862 8.8896 9.1434 k =-0.3333-0.1925 0.2045 ( 2339 PWs) bands (ev): -4.2383 -4.0855 -2.6645 -2.6084 -2.5930 -2.5157 -2.4703 -2.4263 -2.3751 -2.3373 -1.7314 -0.9241 4.9637 5.9365 7.6557 8.8980 9.6238 9.7507 k =-0.3333-0.7698 0.2045 ( 2333 PWs) bands (ev): -4.1147 -4.0440 -2.6384 -2.6092 -2.5774 -2.4991 -2.4530 -2.4168 -2.3623 -2.3486 -1.0214 -0.4868 4.4426 5.0697 7.2692 8.2788 8.4862 9.5574 highest occupied level (ev): 11.0315 Writing output data file gan.save bravais-lattice index = 4 lattice parameter (alat) = 5.9548 a.u. unit-cell volume = 298.0982 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PZ ( 1 1 0 0 0 0) celldm(1)= 5.95484 celldm(2)= 0.00000 celldm(3)= 1.63011 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 1.6301 ) 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) = ( 0.50000 0.28868 0.00000 ) 2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61362 ) 3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81506 ) 4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42868 ) Computing dynamical matrix for q = ( 0.0000000 -0.5773503 0.0000000 ) 5 Sym.Ops. (with q -> -q+G ) G cutoff = 215.5719 ( 4684 G-vectors) FFT grid: ( 30, 30, 48) number of k points= 16 PseudoPot. # 1 for Ga read from file: ../../pp/Ga_ONCV_LDA-1.0.upf MD5 check sum: aa53f01b5b1bc262ee90d3e7364c05dc Pseudo is Norm-conserving, Zval = 13.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1836 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for N read from file: ../../pp/N_ONCV_LDA-1.0.upf MD5 check sum: a8d62861a3c272bdc607823331005e61 Pseudo is Norm-conserving, Zval = 5.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1058 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Atomic displacements: There are 12 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Representation 7 1 modes - To be done Representation 8 1 modes - To be done Representation 9 1 modes - To be done Representation 10 1 modes - To be done Representation 11 1 modes - To be done Representation 12 1 modes - To be done Alpha used in Ewald sum = 2.2000 PHONON : 6m24.93s CPU 6m26.13s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 389.6 secs av.it.: 11.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.084E-04 iter # 2 total cpu time : 393.7 secs av.it.: 14.0 thresh= 2.255E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.145E-03 iter # 3 total cpu time : 397.4 secs av.it.: 12.2 thresh= 3.384E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.336E-05 iter # 4 total cpu time : 401.3 secs av.it.: 12.8 thresh= 3.655E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.137E-07 iter # 5 total cpu time : 405.2 secs av.it.: 13.1 thresh= 5.601E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.038E-09 iter # 6 total cpu time : 409.2 secs av.it.: 13.0 thresh= 8.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.417E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 412.0 secs av.it.: 8.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.585E-05 iter # 2 total cpu time : 416.0 secs av.it.: 13.2 thresh= 8.115E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.697E-05 iter # 3 total cpu time : 419.8 secs av.it.: 12.0 thresh= 9.847E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.024E-06 iter # 4 total cpu time : 423.5 secs av.it.: 12.1 thresh= 1.423E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.989E-08 iter # 5 total cpu time : 427.4 secs av.it.: 13.0 thresh= 1.997E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.364E-10 iter # 6 total cpu time : 431.5 secs av.it.: 13.4 thresh= 2.089E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.606E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 434.7 secs av.it.: 9.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.364E-05 iter # 2 total cpu time : 438.9 secs av.it.: 13.6 thresh= 6.606E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.163E-06 iter # 3 total cpu time : 442.9 secs av.it.: 13.5 thresh= 2.857E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.434E-09 iter # 4 total cpu time : 446.8 secs av.it.: 13.1 thresh= 4.933E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.432E-10 iter # 5 total cpu time : 450.9 secs av.it.: 13.6 thresh= 1.197E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.038E-12 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 453.7 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.181E-05 iter # 2 total cpu time : 457.6 secs av.it.: 12.9 thresh= 4.671E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-05 iter # 3 total cpu time : 461.3 secs av.it.: 12.1 thresh= 3.321E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.552E-07 iter # 4 total cpu time : 465.0 secs av.it.: 12.5 thresh= 6.747E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.010E-08 iter # 5 total cpu time : 468.9 secs av.it.: 12.6 thresh= 1.735E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.436E-11 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 472.2 secs av.it.: 10.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.482E-05 iter # 2 total cpu time : 476.3 secs av.it.: 13.9 thresh= 8.051E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.911E-05 iter # 3 total cpu time : 480.3 secs av.it.: 13.2 thresh= 4.372E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.358E-09 iter # 4 total cpu time : 484.3 secs av.it.: 13.5 thresh= 5.795E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.272E-10 iter # 5 total cpu time : 488.3 secs av.it.: 13.5 thresh= 1.507E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.474E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 491.7 secs av.it.: 10.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.201E-04 iter # 2 total cpu time : 495.9 secs av.it.: 14.1 thresh= 1.096E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.062E-04 iter # 3 total cpu time : 499.8 secs av.it.: 12.9 thresh= 1.030E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.053E-06 iter # 4 total cpu time : 503.7 secs av.it.: 12.6 thresh= 2.838E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.568E-08 iter # 5 total cpu time : 507.6 secs av.it.: 13.1 thresh= 2.137E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.536E-09 iter # 6 total cpu time : 511.6 secs av.it.: 13.1 thresh= 5.036E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.239E-11 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 515.0 secs av.it.: 10.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.344E-04 iter # 2 total cpu time : 519.3 secs av.it.: 14.0 thresh= 1.159E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-04 iter # 3 total cpu time : 523.2 secs av.it.: 13.0 thresh= 1.043E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.162E-06 iter # 4 total cpu time : 527.2 secs av.it.: 13.5 thresh= 1.078E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.321E-07 iter # 5 total cpu time : 531.0 secs av.it.: 12.5 thresh= 4.818E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.784E-08 iter # 6 total cpu time : 534.9 secs av.it.: 12.4 thresh= 1.668E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.898E-10 iter # 7 total cpu time : 539.0 secs av.it.: 13.6 thresh= 1.702E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.702E-11 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 541.8 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-05 iter # 2 total cpu time : 545.8 secs av.it.: 13.5 thresh= 3.430E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.476E-06 iter # 3 total cpu time : 549.8 secs av.it.: 13.1 thresh= 1.864E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.758E-07 iter # 4 total cpu time : 553.6 secs av.it.: 12.6 thresh= 5.252E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.597E-08 iter # 5 total cpu time : 557.5 secs av.it.: 12.8 thresh= 1.611E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.954E-11 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 560.3 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.047E-06 iter # 2 total cpu time : 564.4 secs av.it.: 13.6 thresh= 3.008E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.668E-06 iter # 3 total cpu time : 568.3 secs av.it.: 12.8 thresh= 1.915E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.665E-07 iter # 4 total cpu time : 572.0 secs av.it.: 12.2 thresh= 6.054E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.198E-08 iter # 5 total cpu time : 575.9 secs av.it.: 12.6 thresh= 1.788E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-10 iter # 6 total cpu time : 579.9 secs av.it.: 13.4 thresh= 1.164E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.762E-12 End of self-consistent calculation Convergence has been achieved Representation # 10 mode # 10 Self-consistent Calculation iter # 1 total cpu time : 582.6 secs av.it.: 7.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.603E-06 iter # 2 total cpu time : 586.7 secs av.it.: 13.4 thresh= 1.898E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-07 iter # 3 total cpu time : 590.7 secs av.it.: 13.5 thresh= 4.470E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.750E-09 iter # 4 total cpu time : 594.8 secs av.it.: 13.6 thresh= 6.892E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.003E-11 End of self-consistent calculation Convergence has been achieved Representation # 11 mode # 11 Self-consistent Calculation iter # 1 total cpu time : 597.5 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.149E-06 iter # 2 total cpu time : 601.6 secs av.it.: 13.2 thresh= 2.480E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.048E-07 iter # 3 total cpu time : 605.6 secs av.it.: 13.4 thresh= 9.512E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.064E-09 iter # 4 total cpu time : 609.6 secs av.it.: 13.5 thresh= 9.521E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.448E-11 End of self-consistent calculation Convergence has been achieved Representation # 12 mode # 12 Self-consistent Calculation iter # 1 total cpu time : 613.0 secs av.it.: 10.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.471E-04 iter # 2 total cpu time : 617.1 secs av.it.: 14.0 thresh= 1.213E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.859E-04 iter # 3 total cpu time : 621.0 secs av.it.: 12.6 thresh= 1.363E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-05 iter # 4 total cpu time : 624.8 secs av.it.: 12.6 thresh= 3.298E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.489E-08 iter # 5 total cpu time : 628.8 secs av.it.: 13.2 thresh= 1.868E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.766E-09 iter # 6 total cpu time : 632.7 secs av.it.: 13.0 thresh= 5.259E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.545E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -0.577350269 0.000000000 2 0.500000000 0.288675135 0.000000000 3 -0.500000000 0.288675135 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -0.577350269 0.000000000 ) ************************************************************************** freq ( 1) = 3.539452 [THz] = 118.063413 [cm-1] freq ( 2) = 4.431210 [THz] = 147.809250 [cm-1] freq ( 3) = 5.915099 [THz] = 197.306451 [cm-1] freq ( 4) = 6.526012 [THz] = 217.684324 [cm-1] freq ( 5) = 8.884622 [THz] = 296.359092 [cm-1] freq ( 6) = 9.125113 [THz] = 304.380992 [cm-1] freq ( 7) = 17.346437 [THz] = 578.614865 [cm-1] freq ( 8) = 17.377832 [THz] = 579.662081 [cm-1] freq ( 9) = 18.338209 [THz] = 611.696796 [cm-1] freq ( 10) = 19.278718 [THz] = 643.068796 [cm-1] freq ( 11) = 20.916079 [THz] = 697.685312 [cm-1] freq ( 12) = 21.314264 [THz] = 710.967316 [cm-1] ************************************************************************** Calculation of q = 0.0000000 -0.5773503 -0.3067271 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 145 145 46 4675 4675 830 Max 146 146 47 4684 4684 835 Sum 583 583 187 18725 18725 3333 bravais-lattice index = 4 lattice parameter (alat) = 5.9548 a.u. unit-cell volume = 298.0982 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = PZ ( 1 1 0 0 0 0) celldm(1)= 5.954843 celldm(2)= 0.000000 celldm(3)= 1.630113 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 1.630113 ) 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 0.613454 ) PseudoPot. # 1 for Ga read from file: ../../pp/Ga_ONCV_LDA-1.0.upf MD5 check sum: aa53f01b5b1bc262ee90d3e7364c05dc Pseudo is Norm-conserving, Zval = 13.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1836 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for N read from file: ../../pp/N_ONCV_LDA-1.0.upf MD5 check sum: a8d62861a3c272bdc607823331005e61 Pseudo is Norm-conserving, Zval = 5.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1058 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) N 5.00 14.00700 N ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( 0.5000000 0.2886751 0.0000000 ) 2 N tau( 2) = ( 0.5000000 0.2886751 0.6136223 ) 3 Ga tau( 3) = ( -0.0000000 0.5773503 0.8150567 ) 4 N tau( 4) = ( -0.0000000 0.5773503 1.4286791 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000000 -0.5773503 -0.3067271), wk = 0.0000000 k( 3) = ( 0.0000000 0.0000000 0.2044847), wk = 0.1481481 k( 4) = ( 0.0000000 -0.5773503 -0.1022424), wk = 0.0000000 k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1481481 k( 6) = ( 0.0000000 -0.1924501 -0.3067271), wk = 0.0000000 k( 7) = ( 0.0000000 0.3849002 0.2044847), wk = 0.2962963 k( 8) = ( 0.0000000 -0.1924501 -0.1022424), wk = 0.0000000 k( 9) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1481481 k( 10) = ( 0.3333333 0.0000000 -0.3067271), wk = 0.0000000 k( 11) = ( 0.3333333 0.5773503 0.2044847), wk = 0.2962963 k( 12) = ( 0.3333333 0.0000000 -0.1022424), wk = 0.0000000 k( 13) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.2962963 k( 14) = ( -0.3333333 -0.7698004 -0.3067271), wk = 0.0000000 k( 15) = ( -0.3333333 -0.1924501 0.2044847), wk = 0.5925926 k( 16) = ( -0.3333333 -0.7698004 -0.1022424), wk = 0.0000000 Dense grid: 18725 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 603, 18) NL pseudopotentials 0.48 Mb ( 603, 52) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4684) G-vector shells 0.01 Mb ( 911) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 603, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 52, 18) The potential is recalculated from file : ./_ph0/gan.q_4/gan.save/charge-density.dat Starting wfc are 26 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 11.8 total cpu time spent up to now is 18.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2333 PWs) bands (ev): -5.1280 -4.2021 -2.7268 -2.7108 -2.7108 -2.6457 -2.6457 -2.4375 -2.4375 -2.3303 -2.3303 -0.9009 3.6231 9.9410 9.9410 10.9719 11.0315 11.0315 k = 0.0000-0.5774-0.3067 ( 2340 PWs) bands (ev): -4.0725 -4.0725 -2.6639 -2.6639 -2.5249 -2.5249 -2.4043 -2.4043 -2.3332 -2.3332 -0.7515 -0.7515 4.1239 4.1239 8.9738 8.9738 9.0222 9.0222 k = 0.0000 0.0000 0.2045 ( 2364 PWs) bands (ev): -4.8125 -4.3280 -2.7029 -2.7029 -2.6699 -2.6699 -2.6062 -2.4027 -2.4027 -2.3500 -2.3500 -1.8549 5.4844 8.7035 10.2019 10.2019 10.7492 10.7492 k = 0.0000-0.5774-0.1022 ( 2332 PWs) bands (ev): -4.1850 -4.0435 -2.6685 -2.6163 -2.5399 -2.5067 -2.4428 -2.3903 -2.3410 -2.3095 -0.9918 -0.4534 4.1138 5.2023 7.0796 8.2369 8.9800 9.8280 k = 0.0000 0.3849 0.0000 ( 2325 PWs) bands (ev): -4.3766 -4.0663 -2.6553 -2.6327 -2.5481 -2.4812 -2.4809 -2.4452 -2.3892 -2.3124 -1.9777 -0.2624 4.8110 5.8852 7.0090 8.5150 9.6690 10.2391 k = 0.0000-0.1925-0.3067 ( 2334 PWs) bands (ev): -4.3736 -4.3736 -2.6611 -2.6611 -2.6391 -2.6391 -2.4696 -2.4696 -2.3744 -2.3744 -2.0811 -2.0811 6.9343 6.9343 9.2830 9.2830 10.0499 10.0499 k = 0.0000 0.3849 0.2045 ( 2339 PWs) bands (ev): -4.2383 -4.0855 -2.6645 -2.6084 -2.5930 -2.5157 -2.4703 -2.4263 -2.3751 -2.3373 -1.7314 -0.9241 4.9637 5.9365 7.6557 8.8980 9.6238 9.7507 k = 0.0000-0.1925-0.1022 ( 2350 PWs) bands (ev): -4.7814 -4.1585 -2.6907 -2.6695 -2.6307 -2.5978 -2.5846 -2.4403 -2.4278 -2.3764 -2.3306 -0.9951 4.5181 8.2881 8.9795 9.4814 10.4939 10.6727 k = 0.3333 0.5774 0.0000 ( 2334 PWs) bands (ev): -4.0802 -4.0802 -2.7145 -2.4876 -2.4876 -2.4724 -2.4553 -2.4553 -2.4055 -2.3540 -0.4058 -0.4058 5.4313 5.4773 5.4773 7.8623 7.8623 8.1351 k = 0.3333 0.0000-0.3067 ( 2346 PWs) bands (ev): -4.1849 -4.1849 -2.6200 -2.6200 -2.5924 -2.5924 -2.4800 -2.4800 -2.3632 -2.3632 -1.6113 -1.6113 6.0791 6.0791 8.7753 8.7753 9.0979 9.0979 k = 0.3333 0.5774 0.2045 ( 2310 PWs) bands (ev): -4.0437 -4.0437 -2.6405 -2.5668 -2.5668 -2.4988 -2.4135 -2.4093 -2.3979 -2.3979 -0.3865 -0.3865 4.7634 4.7634 5.9722 7.2736 9.0825 9.0825 k = 0.3333 0.0000-0.1022 ( 2345 PWs) bands (ev): -4.4298 -4.0848 -2.6498 -2.6379 -2.5706 -2.5557 -2.4643 -2.4410 -2.3884 -2.3616 -2.1291 -0.5898 4.9527 7.0458 7.1272 8.4376 9.7886 10.1058 k =-0.3333-0.1925 0.0000 ( 2325 PWs) bands (ev): -4.3766 -4.0663 -2.6553 -2.6327 -2.5481 -2.4812 -2.4809 -2.4452 -2.3892 -2.3124 -1.9777 -0.2624 4.8110 5.8852 7.0090 8.5150 9.6690 10.2391 k =-0.3333-0.7698-0.3067 ( 2336 PWs) bands (ev): -4.0647 -4.0647 -2.6248 -2.6248 -2.5472 -2.5472 -2.4365 -2.4365 -2.3523 -2.3523 -0.7774 -0.7774 4.6279 4.6279 7.7911 7.7911 9.2655 9.2655 k =-0.3333-0.1925 0.2045 ( 2339 PWs) bands (ev): -4.2383 -4.0855 -2.6645 -2.6084 -2.5930 -2.5157 -2.4703 -2.4263 -2.3751 -2.3373 -1.7314 -0.9241 4.9637 5.9365 7.6557 8.8980 9.6238 9.7507 k =-0.3333-0.7698-0.1022 ( 2344 PWs) bands (ev): -4.1701 -4.0460 -2.6675 -2.6049 -2.5288 -2.4785 -2.4657 -2.4199 -2.3628 -2.3449 -1.1716 -0.2479 4.5654 5.5711 6.8720 7.4602 8.8928 9.2301 highest occupied level (ev): 11.0315 Writing output data file gan.save bravais-lattice index = 4 lattice parameter (alat) = 5.9548 a.u. unit-cell volume = 298.0982 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PZ ( 1 1 0 0 0 0) celldm(1)= 5.95484 celldm(2)= 0.00000 celldm(3)= 1.63011 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 1.6301 ) 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) = ( 0.50000 0.28868 0.00000 ) 2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61362 ) 3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81506 ) 4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42868 ) Computing dynamical matrix for q = ( 0.0000000 -0.5773503 -0.3067271 ) 5 Sym.Ops. (with q -> -q+G ) G cutoff = 215.5719 ( 4684 G-vectors) FFT grid: ( 30, 30, 48) number of k points= 16 PseudoPot. # 1 for Ga read from file: ../../pp/Ga_ONCV_LDA-1.0.upf MD5 check sum: aa53f01b5b1bc262ee90d3e7364c05dc Pseudo is Norm-conserving, Zval = 13.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1836 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for N read from file: ../../pp/N_ONCV_LDA-1.0.upf MD5 check sum: a8d62861a3c272bdc607823331005e61 Pseudo is Norm-conserving, Zval = 5.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1058 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 2 modes - To be done Representation 4 2 modes - To be done Representation 5 2 modes - To be done Representation 6 2 modes - To be done Alpha used in Ewald sum = 2.2000 PHONON : 10m38.65s CPU 10m40.40s WALL Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 645.9 secs av.it.: 8.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.035E-05 iter # 2 total cpu time : 654.4 secs av.it.: 14.2 thresh= 3.218E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.194E-06 iter # 3 total cpu time : 660.0 secs av.it.: 13.6 thresh= 2.863E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.242E-08 iter # 4 total cpu time : 664.7 secs av.it.: 13.9 thresh= 2.691E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.194E-09 iter # 5 total cpu time : 669.3 secs av.it.: 13.8 thresh= 9.052E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.289E-10 iter # 6 total cpu time : 674.1 secs av.it.: 14.5 thresh= 1.135E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.269E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 678.0 secs av.it.: 10.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.770E-05 iter # 2 total cpu time : 683.0 secs av.it.: 15.2 thresh= 6.906E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.246E-05 iter # 3 total cpu time : 687.7 secs av.it.: 14.0 thresh= 7.903E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.585E-06 iter # 4 total cpu time : 692.6 secs av.it.: 13.8 thresh= 1.608E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.727E-08 iter # 5 total cpu time : 697.3 secs av.it.: 14.0 thresh= 2.393E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.980E-10 iter # 6 total cpu time : 702.0 secs av.it.: 14.1 thresh= 2.997E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.185E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 705.7 secs av.it.: 10.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.340E-05 iter # 2 total cpu time : 710.7 secs av.it.: 15.1 thresh= 3.660E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.221E-06 iter # 3 total cpu time : 715.5 secs av.it.: 14.5 thresh= 1.795E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.172E-10 iter # 4 total cpu time : 723.2 secs av.it.: 14.2 thresh= 2.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.993E-11 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 7 8 Self-consistent Calculation iter # 1 total cpu time : 728.7 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.882E-06 iter # 2 total cpu time : 737.3 secs av.it.: 14.5 thresh= 1.372E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.505E-07 iter # 3 total cpu time : 745.7 secs av.it.: 14.0 thresh= 7.420E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.992E-08 iter # 4 total cpu time : 753.4 secs av.it.: 13.5 thresh= 2.448E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.015E-08 iter # 5 total cpu time : 757.9 secs av.it.: 13.4 thresh= 1.007E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.358E-10 iter # 6 total cpu time : 762.8 secs av.it.: 14.7 thresh= 1.165E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.483E-12 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 9 10 Self-consistent Calculation iter # 1 total cpu time : 765.9 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-06 iter # 2 total cpu time : 770.7 secs av.it.: 14.5 thresh= 1.095E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.203E-07 iter # 3 total cpu time : 775.6 secs av.it.: 14.6 thresh= 3.469E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.809E-09 iter # 4 total cpu time : 780.4 secs av.it.: 14.5 thresh= 4.253E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.084E-12 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 11 12 Self-consistent Calculation iter # 1 total cpu time : 784.3 secs av.it.: 10.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.137E-05 iter # 2 total cpu time : 789.3 secs av.it.: 15.2 thresh= 7.167E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.898E-05 iter # 3 total cpu time : 794.0 secs av.it.: 14.0 thresh= 8.305E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.462E-06 iter # 4 total cpu time : 798.6 secs av.it.: 13.9 thresh= 1.569E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.960E-08 iter # 5 total cpu time : 803.3 secs av.it.: 14.0 thresh= 2.441E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.475E-09 iter # 6 total cpu time : 808.0 secs av.it.: 14.0 thresh= 3.841E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.208E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -0.577350269 -0.306727120 2 0.500000000 0.288675135 -0.306727120 3 -0.500000000 0.288675135 -0.306727120 Diagonalizing the dynamical matrix q = ( 0.000000000 -0.577350269 -0.306727120 ) ************************************************************************** freq ( 1) = -3.031792 [THz] = -101.129684 [cm-1] freq ( 2) = -3.031792 [THz] = -101.129684 [cm-1] freq ( 3) = 2.820679 [THz] = 94.087709 [cm-1] freq ( 4) = 2.820679 [THz] = 94.087709 [cm-1] freq ( 5) = 9.657041 [THz] = 322.124217 [cm-1] freq ( 6) = 9.657041 [THz] = 322.124217 [cm-1] freq ( 7) = 17.803431 [THz] = 593.858528 [cm-1] freq ( 8) = 17.803431 [THz] = 593.858528 [cm-1] freq ( 9) = 17.982293 [THz] = 599.824720 [cm-1] freq ( 10) = 17.982293 [THz] = 599.824720 [cm-1] freq ( 11) = 20.961429 [THz] = 699.198021 [cm-1] freq ( 12) = 20.961429 [THz] = 699.198021 [cm-1] ************************************************************************** init_run : 0.77s CPU 0.77s WALL ( 3 calls) electrons : 17.72s CPU 17.74s WALL ( 3 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) potinit : 0.02s CPU 0.02s WALL ( 3 calls) Called by electrons: c_bands : 17.72s CPU 17.74s WALL ( 3 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 4 calls) Called by c_bands: init_us_2 : 1.19s CPU 1.25s WALL ( 1512 calls) cegterg : 15.32s CPU 15.33s WALL ( 44 calls) Called by sum_band: Called by *egterg: h_psi : 620.80s CPU 622.12s WALL ( 29990 calls) g_psi : 0.13s CPU 0.13s WALL ( 514 calls) cdiaghg : 0.96s CPU 0.96s WALL ( 558 calls) Called by h_psi: add_vuspsi : 28.22s CPU 28.23s WALL ( 29990 calls) General routines calbec : 69.45s CPU 69.46s WALL ( 61020 calls) fft : 1.16s CPU 1.21s WALL ( 766 calls) ffts : 0.75s CPU 0.76s WALL ( 768 calls) fftw : 596.18s CPU 597.78s WALL ( 1008812 calls) davcio : 0.64s CPU 0.70s WALL ( 9038 calls) Parallel routines fft_scatter : 104.63s CPU 105.05s WALL ( 1010346 calls) PHONON : 13m25.82s CPU 13m28.08s WALL INITIALIZATION: phq_setup : 0.03s CPU 0.03s WALL ( 4 calls) phq_init : 2.72s CPU 2.71s WALL ( 4 calls) phq_init : 2.72s CPU 2.71s WALL ( 4 calls) init_vloc : 0.30s CPU 0.30s WALL ( 4 calls) init_us_1 : 0.13s CPU 0.13s WALL ( 4 calls) DYNAMICAL MATRIX: dynmat0 : 0.88s CPU 0.88s WALL ( 4 calls) phqscf : 728.23s CPU 730.28s WALL ( 4 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 4 calls) phqscf : 728.23s CPU 730.28s WALL ( 4 calls) solve_linter : 725.45s CPU 727.44s WALL ( 30 calls) drhodv : 2.68s CPU 2.70s WALL ( 30 calls) dynmat0 : 0.88s CPU 0.88s WALL ( 4 calls) dynmat_us : 0.76s CPU 0.76s WALL ( 4 calls) d2ionq : 0.11s CPU 0.11s WALL ( 4 calls) dynmat_us : 0.76s CPU 0.76s WALL ( 4 calls) phqscf : 728.23s CPU 730.28s WALL ( 4 calls) solve_linter : 725.45s CPU 727.44s WALL ( 30 calls) solve_linter : 725.45s CPU 727.44s WALL ( 30 calls) dvqpsi_us : 12.01s CPU 12.05s WALL ( 408 calls) ortho : 1.86s CPU 1.87s WALL ( 1776 calls) cgsolve : 682.06s CPU 683.44s WALL ( 1776 calls) incdrhoscf : 41.11s CPU 41.38s WALL ( 1758 calls) vpsifft : 30.95s CPU 31.17s WALL ( 1350 calls) dv_of_drho : 1.22s CPU 1.27s WALL ( 250 calls) mix_pot : 0.29s CPU 0.35s WALL ( 158 calls) psymdvscf : 7.61s CPU 7.60s WALL ( 154 calls) dvqpsi_us : 12.01s CPU 12.05s WALL ( 408 calls) dvqpsi_us_on : 1.88s CPU 1.88s WALL ( 408 calls) cgsolve : 682.06s CPU 683.44s WALL ( 1776 calls) ch_psi : 673.10s CPU 674.48s WALL ( 29388 calls) ch_psi : 673.10s CPU 674.48s WALL ( 29388 calls) last : 64.39s CPU 64.43s WALL ( 29388 calls) add_vuspsi : 28.22s CPU 28.23s WALL ( 29990 calls) incdrhoscf : 41.11s CPU 41.38s WALL ( 1758 calls) General routines calbec : 69.45s CPU 69.46s WALL ( 61020 calls) fft : 1.16s CPU 1.21s WALL ( 766 calls) ffts : 0.75s CPU 0.76s WALL ( 768 calls) fftw : 596.18s CPU 597.78s WALL ( 1008812 calls) davcio : 0.64s CPU 0.70s WALL ( 9038 calls) write_rec : 0.18s CPU 0.23s WALL ( 188 calls) PHONON : 13m25.82s CPU 13m28.08s WALL This run was terminated on: 12:51: 8 22Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=