Program PHONON v.6.0 starts on 5Feb2017 at 20:54:51 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 Serial multi-threaded version, running on 1 processor cores Reading data from directory: ./MgB2.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 121 6657 6657 1215 Dynamical matrices for ( 3, 3, 3) uniform grid of q-points ( 6q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 0.291867841 3 0.000000000 0.384900179 0.000000000 4 0.000000000 0.384900179 0.291867841 5 0.333333333 0.577350269 0.000000000 6 0.333333333 0.577350269 0.291867841 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207 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 1.1421 ) 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 0.8756 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 ) 3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27) number of k points= 28 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ./B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 Mode symmetry, D_6h(6/mmm) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_1g To be done Representation 2 2 modes -E_2g To be done Representation 3 1 modes -A_2u To be done Representation 4 1 modes -A_2u To be done Representation 5 2 modes -E_1u To be done Representation 6 2 modes -E_1u To be done Alpha used in Ewald sum = 1.7000 PHONON : 0.49s CPU 0.68s WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.8070E-20 3.8265E-42 iter # 1 total cpu time : 1.2 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.449E-07 Pert. # 1: Fermi energy shift (Ry) = -1.8070E-20 -1.2245E-40 iter # 2 total cpu time : 1.8 secs av.it.: 6.9 thresh= 3.807E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-09 Pert. # 1: Fermi energy shift (Ry) = -1.8070E-20 -1.9132E-42 iter # 3 total cpu time : 2.4 secs av.it.: 6.6 thresh= 3.940E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.422E-11 Pert. # 1: Fermi energy shift (Ry) = 1.8070E-20 3.8265E-42 iter # 4 total cpu time : 3.0 secs av.it.: 5.8 thresh= 8.014E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.018E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 2.8912E-19 3.8265E-42 Pert. # 2: Fermi energy shift (Ry) = 8.6736E-19 0.0000E+00 iter # 1 total cpu time : 4.1 secs av.it.: 4.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.855E-07 Pert. # 1: Fermi energy shift (Ry) = 7.2280E-19 -1.9132E-42 Pert. # 2: Fermi energy shift (Ry) = -4.3368E-19 -9.5662E-43 iter # 2 total cpu time : 5.4 secs av.it.: 8.1 thresh= 6.968E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.123E-09 Pert. # 1: Fermi energy shift (Ry) = 2.8912E-19 3.8265E-42 Pert. # 2: Fermi energy shift (Ry) = -2.1684E-19 3.8265E-42 iter # 3 total cpu time : 6.7 secs av.it.: 8.1 thresh= 5.589E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.113E-11 Pert. # 1: Fermi energy shift (Ry) = 4.3368E-19 9.5662E-43 Pert. # 2: Fermi energy shift (Ry) = 2.1684E-19 9.5662E-43 iter # 4 total cpu time : 7.9 secs av.it.: 7.2 thresh= 6.414E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.547E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 4 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.0771E-27 0.0000E+00 iter # 1 total cpu time : 8.5 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.514E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 9.1 secs av.it.: 6.7 thresh= 5.928E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.096E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 9.6 secs av.it.: 6.4 thresh= 2.845E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.306E-10 Pert. # 1: Fermi energy shift (Ry) = 3.4466E-26 0.0000E+00 iter # 4 total cpu time : 10.2 secs av.it.: 6.2 thresh= 2.882E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.161E-12 Pert. # 1: Fermi energy shift (Ry) = 1.7233E-26 0.0000E+00 iter # 5 total cpu time : 10.8 secs av.it.: 6.9 thresh= 1.078E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.003E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 5 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 5.5145E-25 1.0031E-36 iter # 1 total cpu time : 11.4 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.178E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 1.9592E-39 iter # 2 total cpu time : 12.0 secs av.it.: 6.6 thresh= 3.432E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.334E-06 Pert. # 1: Fermi energy shift (Ry) = 1.7233E-26 -3.9183E-39 iter # 3 total cpu time : 12.5 secs av.it.: 6.4 thresh= 1.528E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.780E-10 Pert. # 1: Fermi energy shift (Ry) = 5.5145E-25 -1.5306E-41 iter # 4 total cpu time : 13.1 secs av.it.: 6.0 thresh= 1.667E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.383E-12 Pert. # 1: Fermi energy shift (Ry) = -5.5145E-25 1.5306E-41 iter # 5 total cpu time : 13.6 secs av.it.: 6.4 thresh= 1.544E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.366E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 6 7 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 9.1550E-27 -1.0031E-36 Pert. # 2: Fermi energy shift (Ry) = -2.6926E-28 0.0000E+00 iter # 1 total cpu time : 14.5 secs av.it.: 2.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.275E-08 Pert. # 1: Fermi energy shift (Ry) = -8.6165E-26 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 1.7233E-26 -2.4489E-40 iter # 2 total cpu time : 15.7 secs av.it.: 7.2 thresh= 1.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.935E-10 Pert. # 1: Fermi energy shift (Ry) = 8.6165E-27 -1.5306E-40 Pert. # 2: Fermi energy shift (Ry) = -8.6165E-27 -4.5918E-41 iter # 3 total cpu time : 16.9 secs av.it.: 7.3 thresh= 2.989E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.769E-12 Pert. # 1: Fermi energy shift (Ry) = 4.3082E-26 -7.6530E-42 Pert. # 2: Fermi energy shift (Ry) = 4.3082E-27 7.6530E-42 iter # 4 total cpu time : 18.2 secs av.it.: 8.1 thresh= 1.330E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.044E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 8 9 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.0340E-25 2.0062E-36 Pert. # 2: Fermi energy shift (Ry) = -1.8956E-25 -1.5046E-36 iter # 1 total cpu time : 19.3 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.058E-07 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-25 3.6734E-39 Pert. # 2: Fermi energy shift (Ry) = 4.8252E-25 2.4489E-40 iter # 2 total cpu time : 20.6 secs av.it.: 7.8 thresh= 3.253E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.504E-10 Pert. # 1: Fermi energy shift (Ry) = -1.3786E-25 -1.2245E-40 Pert. # 2: Fermi energy shift (Ry) = 2.7573E-25 -7.3468E-40 iter # 3 total cpu time : 21.7 secs av.it.: 6.6 thresh= 1.872E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.259E-11 Pert. # 1: Fermi energy shift (Ry) = -2.7573E-25 -3.0612E-41 Pert. # 2: Fermi energy shift (Ry) = 4.8252E-25 -1.8367E-40 iter # 4 total cpu time : 22.9 secs av.it.: 6.9 thresh= 5.709E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.165E-15 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 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -0.437537 [THz] = -14.594666 [cm-1] freq ( 2) = 0.769071 [THz] = 25.653441 [cm-1] freq ( 3) = 0.769071 [THz] = 25.653441 [cm-1] freq ( 4) = 9.853678 [THz] = 328.683315 [cm-1] freq ( 5) = 9.853678 [THz] = 328.683315 [cm-1] freq ( 6) = 11.430818 [THz] = 381.291031 [cm-1] freq ( 7) = 21.413395 [THz] = 714.273964 [cm-1] freq ( 8) = 25.419183 [THz] = 847.892693 [cm-1] freq ( 9) = 25.419183 [THz] = 847.892693 [cm-1] ************************************************************************** Mode symmetry, D_6h(6/mmm) point group: freq ( 1 - 1) = -14.6 [cm-1] --> A_2u I freq ( 2 - 3) = 25.7 [cm-1] --> E_1u I freq ( 4 - 5) = 328.7 [cm-1] --> E_1u I freq ( 6 - 6) = 381.3 [cm-1] --> A_2u I freq ( 7 - 7) = 714.3 [cm-1] --> B_1g freq ( 8 - 9) = 847.9 [cm-1] --> E_2g R Calculation of q = 0.0000000 0.0000000 0.2918678 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 121 6657 6657 1287 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069 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 1.142069 ) 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 0.875604 ) PseudoPot. # 1 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ./B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Mg 2.00 24.30500 Mg( 1.00) B 3.00 10.81100 B ( 1.00) 24 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 ) 3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 ) number of k points= 84 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0000000 k( 3) = ( 0.0000000 0.0000000 0.1459339), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 0.4378018), wk = 0.0000000 k( 5) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0092593 k( 6) = ( 0.0000000 0.0000000 0.5837357), wk = 0.0000000 k( 7) = ( 0.0000000 0.0000000 -0.4378018), wk = 0.0092593 k( 8) = ( 0.0000000 0.0000000 -0.1459339), wk = 0.0000000 k( 9) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556 k( 10) = ( 0.0000000 0.1924501 0.2918678), wk = 0.0000000 k( 11) = ( 0.0000000 0.1924501 0.1459339), wk = 0.0555556 k( 12) = ( 0.0000000 0.1924501 0.4378018), wk = 0.0000000 k( 13) = ( 0.0000000 0.1924501 0.2918678), wk = 0.0555556 k( 14) = ( 0.0000000 0.1924501 0.5837357), wk = 0.0000000 k( 15) = ( 0.0000000 0.1924501 -0.4378018), wk = 0.0555556 k( 16) = ( 0.0000000 0.1924501 -0.1459339), wk = 0.0000000 k( 17) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556 k( 18) = ( 0.0000000 0.3849002 0.2918678), wk = 0.0000000 k( 19) = ( 0.0000000 0.3849002 0.1459339), wk = 0.0555556 k( 20) = ( 0.0000000 0.3849002 0.4378018), wk = 0.0000000 k( 21) = ( 0.0000000 0.3849002 0.2918678), wk = 0.0555556 k( 22) = ( 0.0000000 0.3849002 0.5837357), wk = 0.0000000 k( 23) = ( 0.0000000 0.3849002 -0.4378018), wk = 0.0555556 k( 24) = ( 0.0000000 0.3849002 -0.1459339), wk = 0.0000000 k( 25) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 26) = ( 0.0000000 -0.5773503 0.2918678), wk = 0.0000000 k( 27) = ( 0.0000000 -0.5773503 0.1459339), wk = 0.0277778 k( 28) = ( 0.0000000 -0.5773503 0.4378018), wk = 0.0000000 k( 29) = ( 0.0000000 -0.5773503 0.2918678), wk = 0.0277778 k( 30) = ( 0.0000000 -0.5773503 0.5837357), wk = 0.0000000 k( 31) = ( 0.0000000 -0.5773503 -0.4378018), wk = 0.0277778 k( 32) = ( 0.0000000 -0.5773503 -0.1459339), wk = 0.0000000 k( 33) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556 k( 34) = ( 0.1666667 0.2886751 0.2918678), wk = 0.0000000 k( 35) = ( 0.1666667 0.2886751 0.1459339), wk = 0.0555556 k( 36) = ( 0.1666667 0.2886751 0.4378018), wk = 0.0000000 k( 37) = ( 0.1666667 0.2886751 0.2918678), wk = 0.0555556 k( 38) = ( 0.1666667 0.2886751 0.5837357), wk = 0.0000000 k( 39) = ( 0.1666667 0.2886751 -0.4378018), wk = 0.0555556 k( 40) = ( 0.1666667 0.2886751 -0.1459339), wk = 0.0000000 k( 41) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1111111 k( 42) = ( 0.1666667 0.4811252 0.2918678), wk = 0.0000000 k( 43) = ( 0.1666667 0.4811252 0.1459339), wk = 0.1111111 k( 44) = ( 0.1666667 0.4811252 0.4378018), wk = 0.0000000 k( 45) = ( 0.1666667 0.4811252 0.2918678), wk = 0.1111111 k( 46) = ( 0.1666667 0.4811252 0.5837357), wk = 0.0000000 k( 47) = ( 0.1666667 0.4811252 -0.4378018), wk = 0.1111111 k( 48) = ( 0.1666667 0.4811252 -0.1459339), wk = 0.0000000 k( 49) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0185185 k( 50) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0000000 k( 51) = ( 0.3333333 0.5773503 0.1459339), wk = 0.0185185 k( 52) = ( 0.3333333 0.5773503 0.4378018), wk = 0.0000000 k( 53) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0185185 k( 54) = ( 0.3333333 0.5773503 0.5837357), wk = 0.0000000 k( 55) = ( 0.3333333 0.5773503 -0.4378018), wk = 0.0185185 k( 56) = ( 0.3333333 0.5773503 -0.1459339), wk = 0.0000000 k( 57) = ( 0.0000000 0.0000000 -0.1459339), wk = 0.0092593 k( 58) = ( 0.0000000 0.0000000 0.1459339), wk = 0.0000000 k( 59) = ( 0.0000000 0.0000000 -0.2918678), wk = 0.0092593 k( 60) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 61) = ( 0.0000000 -0.1924501 -0.1459339), wk = 0.0555556 k( 62) = ( 0.0000000 -0.1924501 0.1459339), wk = 0.0000000 k( 63) = ( 0.0000000 -0.1924501 -0.2918678), wk = 0.0555556 k( 64) = ( 0.0000000 -0.1924501 0.0000000), wk = 0.0000000 k( 65) = ( 0.0000000 -0.3849002 -0.1459339), wk = 0.0555556 k( 66) = ( 0.0000000 -0.3849002 0.1459339), wk = 0.0000000 k( 67) = ( 0.0000000 -0.3849002 -0.2918678), wk = 0.0555556 k( 68) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0000000 k( 69) = ( 0.0000000 0.5773503 -0.1459339), wk = 0.0277778 k( 70) = ( 0.0000000 0.5773503 0.1459339), wk = 0.0000000 k( 71) = ( 0.0000000 0.5773503 -0.2918678), wk = 0.0277778 k( 72) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0000000 k( 73) = ( -0.1666667 -0.2886751 -0.1459339), wk = 0.0555556 k( 74) = ( -0.1666667 -0.2886751 0.1459339), wk = 0.0000000 k( 75) = ( -0.1666667 -0.2886751 -0.2918678), wk = 0.0555556 k( 76) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0000000 k( 77) = ( -0.1666667 -0.4811252 -0.1459339), wk = 0.1111111 k( 78) = ( -0.1666667 -0.4811252 0.1459339), wk = 0.0000000 k( 79) = ( -0.1666667 -0.4811252 -0.2918678), wk = 0.1111111 k( 80) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0000000 k( 81) = ( -0.3333333 -0.5773503 -0.1459339), wk = 0.0185185 k( 82) = ( -0.3333333 -0.5773503 0.1459339), wk = 0.0000000 k( 83) = ( -0.3333333 -0.5773503 -0.2918678), wk = 0.0185185 k( 84) = ( -0.3333333 -0.5773503 0.0000000), wk = 0.0000000 Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27) Estimated max dynamical RAM per process > 2.61MB The potential is recalculated from file : ./_ph0/MgB2.q_2/MgB2.save/charge-density.dat Starting wfc are 12 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 15.4 total cpu time spent up to now is 5.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev): -4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6202 k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev): -4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639 k = 0.0000 0.0000 0.1459 ( 829 PWs) bands (ev): -4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734 k = 0.0000 0.0000 0.4378 ( 830 PWs) bands (ev): -3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3717 k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev): -4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639 k = 0.0000 0.0000 0.5837 ( 842 PWs) bands (ev): -4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639 k = 0.0000 0.0000-0.4378 ( 830 PWs) bands (ev): -3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3717 k = 0.0000 0.0000-0.1459 ( 829 PWs) bands (ev): -4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734 k = 0.0000 0.1925 0.0000 ( 828 PWs) bands (ev): -4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614 k = 0.0000 0.1925 0.2919 ( 832 PWs) bands (ev): -3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179 k = 0.0000 0.1925 0.1459 ( 824 PWs) bands (ev): -4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675 k = 0.0000 0.1925 0.4378 ( 836 PWs) bands (ev): -3.1489 0.5073 6.3775 7.2876 12.7525 14.0596 16.1708 17.7204 k = 0.0000 0.1925 0.2919 ( 832 PWs) bands (ev): -3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179 k = 0.0000 0.1925 0.5837 ( 832 PWs) bands (ev): -3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179 k = 0.0000 0.1925-0.4378 ( 836 PWs) bands (ev): -3.1489 0.5073 6.3775 7.2876 12.7525 14.0596 16.1708 17.7204 k = 0.0000 0.1925-0.1459 ( 824 PWs) bands (ev): -4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675 k = 0.0000 0.3849 0.0000 ( 838 PWs) bands (ev): -2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909 k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev): -2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035 k = 0.0000 0.3849 0.1459 ( 834 PWs) bands (ev): -2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059 k = 0.0000 0.3849 0.4378 ( 840 PWs) bands (ev): -1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4609 k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev): -2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035 k = 0.0000 0.3849 0.5837 ( 835 PWs) bands (ev): -2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035 k = 0.0000 0.3849-0.4378 ( 840 PWs) bands (ev): -1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4609 k = 0.0000 0.3849-0.1459 ( 834 PWs) bands (ev): -2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059 k = 0.0000-0.5774 0.0000 ( 848 PWs) bands (ev): -1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586 k = 0.0000-0.5774 0.2919 ( 820 PWs) bands (ev): -0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519 k = 0.0000-0.5774 0.1459 ( 848 PWs) bands (ev): -0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367 k = 0.0000-0.5774 0.4378 ( 820 PWs) bands (ev): 0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461 k = 0.0000-0.5774 0.2919 ( 820 PWs) bands (ev): -0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519 k = 0.0000-0.5774 0.5837 ( 820 PWs) bands (ev): -0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519 k = 0.0000-0.5774-0.4378 ( 820 PWs) bands (ev): 0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461 k = 0.0000-0.5774-0.1459 ( 848 PWs) bands (ev): -0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367 k = 0.1667 0.2887 0.0000 ( 846 PWs) bands (ev): -3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799 k = 0.1667 0.2887 0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k = 0.1667 0.2887 0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k = 0.1667 0.2887 0.4378 ( 842 PWs) bands (ev): -2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189 k = 0.1667 0.2887 0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k = 0.1667 0.2887 0.5837 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k = 0.1667 0.2887-0.4378 ( 842 PWs) bands (ev): -2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189 k = 0.1667 0.2887-0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k = 0.1667 0.4811 0.0000 ( 840 PWs) bands (ev): -1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013 k = 0.1667 0.4811 0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.1667 0.4811 0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k = 0.1667 0.4811 0.4378 ( 832 PWs) bands (ev): -0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518 k = 0.1667 0.4811 0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.1667 0.4811 0.5837 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.1667 0.4811-0.4378 ( 832 PWs) bands (ev): -0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518 k = 0.1667 0.4811-0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev): 0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733 k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.3333 0.5774 0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k = 0.3333 0.5774 0.4378 ( 834 PWs) bands (ev): 1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932 k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.3333 0.5774 0.5837 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.3333 0.5774-0.4378 ( 834 PWs) bands (ev): 1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932 k = 0.3333 0.5774-0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k = 0.0000 0.0000-0.1459 ( 829 PWs) bands (ev): -4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734 k = 0.0000 0.0000 0.1459 ( 829 PWs) bands (ev): -4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734 k = 0.0000 0.0000-0.2919 ( 842 PWs) bands (ev): -4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639 k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev): -4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6202 k = 0.0000-0.1925-0.1459 ( 824 PWs) bands (ev): -4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675 k = 0.0000-0.1925 0.1459 ( 824 PWs) bands (ev): -4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675 k = 0.0000-0.1925-0.2919 ( 832 PWs) bands (ev): -3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179 k = 0.0000-0.1925 0.0000 ( 828 PWs) bands (ev): -4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614 k = 0.0000-0.3849-0.1459 ( 834 PWs) bands (ev): -2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059 k = 0.0000-0.3849 0.1459 ( 834 PWs) bands (ev): -2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059 k = 0.0000-0.3849-0.2919 ( 835 PWs) bands (ev): -2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035 k = 0.0000-0.3849 0.0000 ( 838 PWs) bands (ev): -2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909 k = 0.0000 0.5774-0.1459 ( 848 PWs) bands (ev): -0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367 k = 0.0000 0.5774 0.1459 ( 848 PWs) bands (ev): -0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367 k = 0.0000 0.5774-0.2919 ( 820 PWs) bands (ev): -0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519 k = 0.0000 0.5774 0.0000 ( 848 PWs) bands (ev): -1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586 k =-0.1667-0.2887-0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k =-0.1667-0.2887 0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k =-0.1667-0.2887-0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k =-0.1667-0.2887 0.0000 ( 846 PWs) bands (ev): -3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799 k =-0.1667-0.4811-0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k =-0.1667-0.4811 0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k =-0.1667-0.4811-0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k =-0.1667-0.4811 0.0000 ( 840 PWs) bands (ev): -1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013 k =-0.3333-0.5774-0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k =-0.3333-0.5774 0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k =-0.3333-0.5774-0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k =-0.3333-0.5774 0.0000 ( 840 PWs) bands (ev): 0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733 the Fermi energy is 7.5995 ev Writing output data file MgB2.save bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207 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 1.1421 ) 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 0.8756 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 ) 3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.2918678 ) 12 Sym.Ops. (no q -> -q+G ) G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27) number of k points= 84 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ./B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 Mode symmetry, C_6v (6mm) point group: Atomic displacements: There are 6 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_1 To be done Representation 4 2 modes -E_1 To be done Representation 5 2 modes -E_1 To be done Representation 6 2 modes -E_2 To be done Alpha used in Ewald sum = 1.7000 PHONON : 27.64s CPU 28.79s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 29.6 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.182E-03 iter # 2 total cpu time : 30.5 secs av.it.: 6.7 thresh= 5.641E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.735E-02 iter # 3 total cpu time : 31.3 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.260E-05 iter # 4 total cpu time : 32.2 secs av.it.: 6.8 thresh= 4.754E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.120E-07 iter # 5 total cpu time : 33.0 secs av.it.: 6.8 thresh= 7.156E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.289E-11 iter # 6 total cpu time : 33.9 secs av.it.: 6.8 thresh= 6.549E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.485E-12 iter # 7 total cpu time : 34.7 secs av.it.: 6.3 thresh= 1.577E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.063E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 35.5 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.337E-04 iter # 2 total cpu time : 36.3 secs av.it.: 6.8 thresh= 1.827E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.428E-03 iter # 3 total cpu time : 37.1 secs av.it.: 5.2 thresh= 8.017E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.309E-06 iter # 4 total cpu time : 37.9 secs av.it.: 6.6 thresh= 2.076E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.140E-08 iter # 5 total cpu time : 38.8 secs av.it.: 6.5 thresh= 2.672E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.423E-10 iter # 6 total cpu time : 39.6 secs av.it.: 7.0 thresh= 1.193E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.815E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 40.4 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-07 iter # 2 total cpu time : 41.3 secs av.it.: 7.5 thresh= 4.719E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.959E-09 iter # 3 total cpu time : 42.3 secs av.it.: 7.7 thresh= 4.426E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.875E-10 iter # 4 total cpu time : 43.2 secs av.it.: 7.3 thresh= 2.208E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.330E-11 iter # 5 total cpu time : 44.1 secs av.it.: 7.1 thresh= 6.580E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.224E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 45.2 secs av.it.: 2.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.230E-08 iter # 2 total cpu time : 47.1 secs av.it.: 7.7 thresh= 1.109E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.130E-10 iter # 3 total cpu time : 48.9 secs av.it.: 7.5 thresh= 2.851E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.307E-12 iter # 4 total cpu time : 50.9 secs av.it.: 8.1 thresh= 1.519E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.794E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 6 7 Self-consistent Calculation iter # 1 total cpu time : 52.4 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.699E-08 iter # 2 total cpu time : 54.4 secs av.it.: 8.2 thresh= 3.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.563E-10 iter # 3 total cpu time : 56.2 secs av.it.: 7.2 thresh= 1.888E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.174E-11 iter # 4 total cpu time : 58.0 secs av.it.: 7.2 thresh= 5.634E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.140E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 8 9 Self-consistent Calculation iter # 1 total cpu time : 59.6 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.763E-07 iter # 2 total cpu time : 61.6 secs av.it.: 8.4 thresh= 6.901E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.368E-09 iter # 3 total cpu time : 63.6 secs av.it.: 8.3 thresh= 5.803E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.190E-11 iter # 4 total cpu time : 65.5 secs av.it.: 7.7 thresh= 6.473E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.200E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.000000000 0.000000000 0.291867841 2 0.000000000 0.000000000 -0.291867841 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.291867841 ) ************************************************************************** freq ( 1) = 4.393957 [THz] = 146.566645 [cm-1] freq ( 2) = 4.393957 [THz] = 146.566645 [cm-1] freq ( 3) = 8.097457 [THz] = 270.102076 [cm-1] freq ( 4) = 8.097457 [THz] = 270.102076 [cm-1] freq ( 5) = 8.384185 [THz] = 279.666321 [cm-1] freq ( 6) = 12.541136 [THz] = 418.327273 [cm-1] freq ( 7) = 20.186797 [THz] = 673.359055 [cm-1] freq ( 8) = 24.290274 [THz] = 810.236321 [cm-1] freq ( 9) = 24.290274 [THz] = 810.236321 [cm-1] ************************************************************************** Mode symmetry, C_6v (6mm) point group: freq ( 1 - 2) = 146.6 [cm-1] --> E_1 freq ( 3 - 4) = 270.1 [cm-1] --> E_1 freq ( 5 - 5) = 279.7 [cm-1] --> A_1 freq ( 6 - 6) = 418.3 [cm-1] --> A_1 freq ( 7 - 7) = 673.4 [cm-1] --> B_1 freq ( 8 - 9) = 810.2 [cm-1] --> E_2 Calculation of q = 0.0000000 0.3849002 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 127 6657 6657 1389 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069 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 1.142069 ) 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 0.875604 ) PseudoPot. # 1 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ./B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Mg 2.00 24.30500 Mg( 1.00) B 3.00 10.81100 B ( 1.00) 24 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 ) 3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 ) number of k points= 168 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27) Estimated max dynamical RAM per process > 2.61MB The potential is recalculated from file : ./_ph0/MgB2.q_3/MgB2.save/charge-density.dat Starting wfc are 12 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 16.5 total cpu time spent up to now is 16.9 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.5995 ev Writing output data file MgB2.save bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207 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 1.1421 ) 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 0.8756 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 ) 3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 ) Computing dynamical matrix for q = ( 0.0000000 0.3849002 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27) number of k points= 168 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ./B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 Mode symmetry, C_2v (mm2) point group: Atomic displacements: There are 9 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -A_1 D_1 S_1 To be done Representation 4 1 modes -B_1 D_3 S_3 To be done Representation 5 1 modes -B_1 D_3 S_3 To be done Representation 6 1 modes -B_1 D_3 S_3 To be done Representation 7 1 modes -B_2 D_4 S_4 To be done Representation 8 1 modes -B_2 D_4 S_4 To be done Representation 9 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 1.7000 PHONON : 1m15.04s CPU 1m17.32s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 78.8 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.710E-04 iter # 2 total cpu time : 80.7 secs av.it.: 7.4 thresh= 1.308E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.914E-03 iter # 3 total cpu time : 82.3 secs av.it.: 6.0 thresh= 5.398E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.722E-07 iter # 4 total cpu time : 84.2 secs av.it.: 7.9 thresh= 5.218E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.497E-08 iter # 5 total cpu time : 86.1 secs av.it.: 7.5 thresh= 2.345E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.148E-09 iter # 6 total cpu time : 87.9 secs av.it.: 7.1 thresh= 3.388E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.175E-11 iter # 7 total cpu time : 89.7 secs av.it.: 7.0 thresh= 6.461E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.292E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 91.5 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.876E-04 iter # 2 total cpu time : 93.4 secs av.it.: 7.6 thresh= 2.424E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.816E-03 iter # 3 total cpu time : 94.9 secs av.it.: 6.0 thresh= 9.907E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.037E-06 iter # 4 total cpu time : 96.8 secs av.it.: 7.7 thresh= 2.244E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.457E-07 iter # 5 total cpu time : 98.7 secs av.it.: 7.7 thresh= 3.818E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.147E-09 iter # 6 total cpu time : 100.6 secs av.it.: 7.5 thresh= 5.610E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.853E-10 iter # 7 total cpu time : 102.4 secs av.it.: 7.0 thresh= 1.361E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.970E-10 iter # 8 total cpu time : 104.0 secs av.it.: 6.2 thresh= 1.723E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.055E-12 iter # 9 total cpu time : 105.8 secs av.it.: 7.2 thresh= 2.656E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.529E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 107.6 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.876E-04 iter # 2 total cpu time : 109.5 secs av.it.: 7.6 thresh= 2.424E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.816E-03 iter # 3 total cpu time : 111.1 secs av.it.: 6.0 thresh= 9.907E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.037E-06 iter # 4 total cpu time : 113.0 secs av.it.: 7.7 thresh= 2.244E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.457E-07 iter # 5 total cpu time : 114.9 secs av.it.: 7.7 thresh= 3.818E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.147E-09 iter # 6 total cpu time : 116.7 secs av.it.: 7.5 thresh= 5.610E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.853E-10 iter # 7 total cpu time : 118.5 secs av.it.: 7.0 thresh= 1.361E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.970E-10 iter # 8 total cpu time : 120.2 secs av.it.: 6.2 thresh= 1.723E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.055E-12 iter # 9 total cpu time : 122.0 secs av.it.: 7.2 thresh= 2.656E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.529E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 123.3 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.910E-08 iter # 2 total cpu time : 125.1 secs av.it.: 7.6 thresh= 2.431E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.336E-09 iter # 3 total cpu time : 127.0 secs av.it.: 7.4 thresh= 6.584E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.290E-10 iter # 4 total cpu time : 128.8 secs av.it.: 7.5 thresh= 1.513E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.896E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 130.5 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.586E-06 iter # 2 total cpu time : 132.5 secs av.it.: 7.8 thresh= 1.608E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-07 iter # 3 total cpu time : 134.4 secs av.it.: 7.7 thresh= 3.701E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.834E-10 iter # 4 total cpu time : 136.2 secs av.it.: 7.6 thresh= 1.683E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.776E-12 iter # 5 total cpu time : 138.1 secs av.it.: 7.2 thresh= 2.603E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.937E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 139.7 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.586E-06 iter # 2 total cpu time : 141.7 secs av.it.: 7.8 thresh= 1.608E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-07 iter # 3 total cpu time : 143.6 secs av.it.: 7.7 thresh= 3.701E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.834E-10 iter # 4 total cpu time : 145.5 secs av.it.: 7.6 thresh= 1.683E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.776E-12 iter # 5 total cpu time : 147.3 secs av.it.: 7.2 thresh= 2.603E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.937E-15 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 148.9 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.888E-06 iter # 2 total cpu time : 150.9 secs av.it.: 7.9 thresh= 1.699E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.292E-07 iter # 3 total cpu time : 152.7 secs av.it.: 7.5 thresh= 4.788E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.957E-10 iter # 4 total cpu time : 154.6 secs av.it.: 7.5 thresh= 1.720E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.068E-11 iter # 5 total cpu time : 156.4 secs av.it.: 7.1 thresh= 4.547E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.573E-14 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 158.1 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.888E-06 iter # 2 total cpu time : 160.0 secs av.it.: 7.9 thresh= 1.699E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.292E-07 iter # 3 total cpu time : 161.9 secs av.it.: 7.5 thresh= 4.788E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.957E-10 iter # 4 total cpu time : 163.7 secs av.it.: 7.5 thresh= 1.720E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.068E-11 iter # 5 total cpu time : 165.6 secs av.it.: 7.1 thresh= 4.547E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.573E-14 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 166.9 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.656E-08 iter # 2 total cpu time : 168.8 secs av.it.: 7.7 thresh= 3.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.032E-08 iter # 3 total cpu time : 170.6 secs av.it.: 7.4 thresh= 1.016E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.543E-10 iter # 4 total cpu time : 172.5 secs av.it.: 7.4 thresh= 2.132E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.970E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.384900179 0.000000000 2 0.333333333 0.192450090 0.000000000 3 -0.333333333 0.192450090 0.000000000 4 0.000000000 -0.384900179 0.000000000 5 -0.333333333 -0.192450090 0.000000000 6 0.333333333 -0.192450090 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.384900179 0.000000000 ) ************************************************************************** freq ( 1) = 6.417528 [THz] = 214.065701 [cm-1] freq ( 2) = 6.793753 [THz] = 226.615199 [cm-1] freq ( 3) = 8.963803 [THz] = 299.000267 [cm-1] freq ( 4) = 10.851668 [THz] = 361.972679 [cm-1] freq ( 5) = 12.931841 [THz] = 431.359800 [cm-1] freq ( 6) = 17.231988 [THz] = 574.797240 [cm-1] freq ( 7) = 19.151184 [THz] = 638.814747 [cm-1] freq ( 8) = 19.975149 [THz] = 666.299243 [cm-1] freq ( 9) = 23.069424 [THz] = 769.513164 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 214.1 [cm-1] --> B_2 D_4 S_4 freq ( 2 - 2) = 226.6 [cm-1] --> B_1 D_3 S_3 freq ( 3 - 3) = 299.0 [cm-1] --> A_1 D_1 S_1 freq ( 4 - 4) = 362.0 [cm-1] --> B_2 D_4 S_4 freq ( 5 - 5) = 431.4 [cm-1] --> B_1 D_3 S_3 freq ( 6 - 6) = 574.8 [cm-1] --> A_1 D_1 S_1 freq ( 7 - 7) = 638.8 [cm-1] --> B_2 D_4 S_4 freq ( 8 - 8) = 666.3 [cm-1] --> B_1 D_3 S_3 freq ( 9 - 9) = 769.5 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.0000000 0.3849002 0.2918678 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 139 6657 6657 1427 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069 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 1.142069 ) 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 0.875604 ) PseudoPot. # 1 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ./B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Mg 2.00 24.30500 Mg( 1.00) B 3.00 10.81100 B ( 1.00) 24 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 ) 3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 ) number of k points= 252 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27) Estimated max dynamical RAM per process > 2.61MB The potential is recalculated from file : ./_ph0/MgB2.q_4/MgB2.save/charge-density.dat Starting wfc are 12 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 16.9 total cpu time spent up to now is 34.9 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.5995 ev Writing output data file MgB2.save bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207 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 1.1421 ) 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 0.8756 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 ) 3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 ) Computing dynamical matrix for q = ( 0.0000000 0.3849002 0.2918678 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27) number of k points= 252 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ./B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 Mode symmetry, C_s (m) point group: Atomic displacements: There are 9 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' To be done Representation 5 1 modes -A' To be done Representation 6 1 modes -A' To be done Representation 7 1 modes -A'' To be done Representation 8 1 modes -A'' To be done Representation 9 1 modes -A'' To be done Alpha used in Ewald sum = 1.7000 PHONON : 3m 6.44s CPU 3m11.02s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 193.4 secs av.it.: 4.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.100E-05 iter # 2 total cpu time : 196.5 secs av.it.: 8.2 thresh= 4.582E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.279E-04 iter # 3 total cpu time : 199.2 secs av.it.: 7.0 thresh= 1.131E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.763E-07 iter # 4 total cpu time : 202.2 secs av.it.: 7.9 thresh= 5.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.471E-09 iter # 5 total cpu time : 205.2 secs av.it.: 7.7 thresh= 4.971E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.931E-11 iter # 6 total cpu time : 208.2 secs av.it.: 8.1 thresh= 7.022E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.830E-12 iter # 7 total cpu time : 211.4 secs av.it.: 8.4 thresh= 1.353E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.569E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 214.2 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.413E-05 iter # 2 total cpu time : 217.3 secs av.it.: 8.5 thresh= 6.643E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.008E-04 iter # 3 total cpu time : 220.1 secs av.it.: 7.2 thresh= 1.417E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.467E-06 iter # 4 total cpu time : 223.1 secs av.it.: 7.8 thresh= 2.114E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.151E-09 iter # 5 total cpu time : 226.3 secs av.it.: 8.5 thresh= 7.177E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.650E-10 iter # 6 total cpu time : 229.4 secs av.it.: 8.6 thresh= 1.284E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.760E-11 iter # 7 total cpu time : 232.5 secs av.it.: 8.2 thresh= 8.222E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.402E-11 iter # 8 total cpu time : 235.5 secs av.it.: 7.8 thresh= 3.744E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.511E-11 iter # 9 total cpu time : 238.3 secs av.it.: 7.3 thresh= 3.888E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.415E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 241.1 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.679E-05 iter # 2 total cpu time : 244.3 secs av.it.: 8.7 thresh= 5.176E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.125E-05 iter # 3 total cpu time : 247.1 secs av.it.: 7.4 thresh= 9.553E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.203E-06 iter # 4 total cpu time : 250.0 secs av.it.: 7.7 thresh= 2.491E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.925E-09 iter # 5 total cpu time : 253.3 secs av.it.: 8.7 thresh= 7.018E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.521E-10 iter # 6 total cpu time : 256.4 secs av.it.: 8.5 thresh= 1.876E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.336E-11 iter # 7 total cpu time : 259.5 secs av.it.: 8.1 thresh= 9.130E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.451E-12 iter # 8 total cpu time : 262.6 secs av.it.: 8.2 thresh= 2.540E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.160E-11 iter # 9 total cpu time : 265.4 secs av.it.: 7.1 thresh= 4.648E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.551E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 268.1 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.187E-04 iter # 2 total cpu time : 271.3 secs av.it.: 8.4 thresh= 1.089E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.052E-04 iter # 3 total cpu time : 274.0 secs av.it.: 7.0 thresh= 2.656E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.426E-06 iter # 4 total cpu time : 277.1 secs av.it.: 8.1 thresh= 1.558E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.157E-08 iter # 5 total cpu time : 280.2 secs av.it.: 8.5 thresh= 1.076E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.861E-10 iter # 6 total cpu time : 283.4 secs av.it.: 8.3 thresh= 2.421E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.164E-11 iter # 7 total cpu time : 286.4 secs av.it.: 8.1 thresh= 9.036E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.395E-11 iter # 8 total cpu time : 289.4 secs av.it.: 7.8 thresh= 4.894E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.326E-11 iter # 9 total cpu time : 292.2 secs av.it.: 7.3 thresh= 5.767E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.256E-12 iter # 10 total cpu time : 295.2 secs av.it.: 7.9 thresh= 1.502E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.191E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 298.0 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.360E-04 iter # 2 total cpu time : 301.2 secs av.it.: 8.3 thresh= 1.166E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.143E-04 iter # 3 total cpu time : 303.9 secs av.it.: 7.0 thresh= 2.854E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.215E-06 iter # 4 total cpu time : 306.9 secs av.it.: 8.1 thresh= 1.488E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.161E-08 iter # 5 total cpu time : 310.1 secs av.it.: 8.4 thresh= 1.077E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.828E-10 iter # 6 total cpu time : 313.2 secs av.it.: 8.2 thresh= 2.613E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.572E-11 iter # 7 total cpu time : 316.3 secs av.it.: 8.2 thresh= 8.701E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-11 iter # 8 total cpu time : 319.3 secs av.it.: 8.0 thresh= 3.613E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.750E-11 iter # 9 total cpu time : 322.1 secs av.it.: 7.3 thresh= 5.244E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.710E-12 iter # 10 total cpu time : 325.1 secs av.it.: 7.8 thresh= 1.308E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 327.4 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.549E-05 iter # 2 total cpu time : 330.5 secs av.it.: 8.2 thresh= 3.936E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-04 iter # 3 total cpu time : 333.2 secs av.it.: 6.9 thresh= 1.020E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.288E-08 iter # 4 total cpu time : 336.3 secs av.it.: 8.2 thresh= 2.879E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.485E-09 iter # 5 total cpu time : 339.4 secs av.it.: 8.3 thresh= 3.853E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.889E-10 iter # 6 total cpu time : 342.4 secs av.it.: 8.1 thresh= 1.375E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.201E-11 iter # 7 total cpu time : 345.5 secs av.it.: 8.2 thresh= 4.691E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.289E-12 iter # 8 total cpu time : 348.5 secs av.it.: 7.9 thresh= 1.513E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.238E-13 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 350.5 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.531E-08 iter # 2 total cpu time : 353.5 secs av.it.: 7.8 thresh= 2.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.277E-09 iter # 3 total cpu time : 356.4 secs av.it.: 7.7 thresh= 5.724E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.346E-11 iter # 4 total cpu time : 359.4 secs av.it.: 8.0 thresh= 7.966E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.163E-13 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 362.0 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.251E-06 iter # 2 total cpu time : 365.1 secs av.it.: 8.2 thresh= 1.500E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.541E-08 iter # 3 total cpu time : 368.2 secs av.it.: 8.1 thresh= 3.089E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.654E-10 iter # 4 total cpu time : 371.2 secs av.it.: 7.8 thresh= 1.629E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.876E-12 iter # 5 total cpu time : 374.0 secs av.it.: 7.6 thresh= 2.424E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.335E-15 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 376.6 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.251E-06 iter # 2 total cpu time : 379.7 secs av.it.: 8.2 thresh= 1.500E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.541E-08 iter # 3 total cpu time : 382.8 secs av.it.: 8.1 thresh= 3.089E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.654E-10 iter # 4 total cpu time : 385.8 secs av.it.: 7.8 thresh= 1.629E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.876E-12 iter # 5 total cpu time : 388.7 secs av.it.: 7.6 thresh= 2.424E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.335E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.000000000 0.384900179 0.291867841 2 0.000000000 0.384900179 -0.291867841 3 0.333333333 0.192450090 0.291867841 4 -0.333333333 0.192450090 0.291867841 5 0.000000000 -0.384900179 0.291867841 6 -0.333333333 -0.192450090 0.291867841 7 0.333333333 -0.192450090 0.291867841 8 0.000000000 -0.384900179 -0.291867841 9 0.333333333 -0.192450090 -0.291867841 10 -0.333333333 -0.192450090 -0.291867841 11 0.333333333 0.192450090 -0.291867841 12 -0.333333333 0.192450090 -0.291867841 Diagonalizing the dynamical matrix q = ( 0.000000000 0.384900179 0.291867841 ) ************************************************************************** freq ( 1) = 7.236816 [THz] = 241.394184 [cm-1] freq ( 2) = 7.522087 [THz] = 250.909824 [cm-1] freq ( 3) = 8.590947 [THz] = 286.563159 [cm-1] freq ( 4) = 12.591060 [THz] = 419.992539 [cm-1] freq ( 5) = 12.715108 [THz] = 424.130335 [cm-1] freq ( 6) = 17.647780 [THz] = 588.666567 [cm-1] freq ( 7) = 18.646875 [THz] = 621.992804 [cm-1] freq ( 8) = 19.930814 [THz] = 664.820382 [cm-1] freq ( 9) = 23.958500 [THz] = 799.169530 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 241.4 [cm-1] --> A'' freq ( 2 - 2) = 250.9 [cm-1] --> A' freq ( 3 - 3) = 286.6 [cm-1] --> A' freq ( 4 - 4) = 420.0 [cm-1] --> A' freq ( 5 - 5) = 424.1 [cm-1] --> A'' freq ( 6 - 6) = 588.7 [cm-1] --> A' freq ( 7 - 7) = 622.0 [cm-1] --> A' freq ( 8 - 8) = 664.8 [cm-1] --> A'' freq ( 9 - 9) = 799.2 [cm-1] --> A' 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 151 6657 6657 1583 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069 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 1.142069 ) 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 0.875604 ) PseudoPot. # 1 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ./B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Mg 2.00 24.30500 Mg( 1.00) B 3.00 10.81100 B ( 1.00) 24 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 ) 3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 ) number of k points= 80 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0000000 k( 3) = ( 0.0000000 0.0000000 0.1459339), wk = 0.0185185 k( 4) = ( 0.3333333 0.5773503 0.1459339), wk = 0.0000000 k( 5) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0185185 k( 6) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0000000 k( 7) = ( 0.0000000 0.0000000 -0.4378018), wk = 0.0092593 k( 8) = ( 0.3333333 0.5773503 -0.4378018), wk = 0.0000000 k( 9) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556 k( 10) = ( 0.3333333 0.7698004 0.0000000), wk = 0.0000000 k( 11) = ( 0.0000000 0.1924501 0.1459339), wk = 0.1111111 k( 12) = ( 0.3333333 0.7698004 0.1459339), wk = 0.0000000 k( 13) = ( 0.0000000 0.1924501 0.2918678), wk = 0.1111111 k( 14) = ( 0.3333333 0.7698004 0.2918678), wk = 0.0000000 k( 15) = ( 0.0000000 0.1924501 -0.4378018), wk = 0.0555556 k( 16) = ( 0.3333333 0.7698004 -0.4378018), wk = 0.0000000 k( 17) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556 k( 18) = ( 0.3333333 0.9622504 0.0000000), wk = 0.0000000 k( 19) = ( 0.0000000 0.3849002 0.1459339), wk = 0.1111111 k( 20) = ( 0.3333333 0.9622504 0.1459339), wk = 0.0000000 k( 21) = ( 0.0000000 0.3849002 0.2918678), wk = 0.1111111 k( 22) = ( 0.3333333 0.9622504 0.2918678), wk = 0.0000000 k( 23) = ( 0.0000000 0.3849002 -0.4378018), wk = 0.0555556 k( 24) = ( 0.3333333 0.9622504 -0.4378018), wk = 0.0000000 k( 25) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0000000 k( 27) = ( 0.0000000 -0.5773503 0.1459339), wk = 0.0555556 k( 28) = ( 0.3333333 0.0000000 0.1459339), wk = 0.0000000 k( 29) = ( 0.0000000 -0.5773503 0.2918678), wk = 0.0555556 k( 30) = ( 0.3333333 0.0000000 0.2918678), wk = 0.0000000 k( 31) = ( 0.0000000 -0.5773503 -0.4378018), wk = 0.0277778 k( 32) = ( 0.3333333 0.0000000 -0.4378018), wk = 0.0000000 k( 33) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 34) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0000000 k( 35) = ( 0.1666667 0.2886751 0.1459339), wk = 0.0555556 k( 36) = ( 0.5000000 0.8660254 0.1459339), wk = 0.0000000 k( 37) = ( 0.1666667 0.2886751 0.2918678), wk = 0.0555556 k( 38) = ( 0.5000000 0.8660254 0.2918678), wk = 0.0000000 k( 39) = ( 0.1666667 0.2886751 -0.4378018), wk = 0.0277778 k( 40) = ( 0.5000000 0.8660254 -0.4378018), wk = 0.0000000 k( 41) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556 k( 42) = ( 0.5000000 1.0584755 0.0000000), wk = 0.0000000 k( 43) = ( 0.1666667 0.4811252 0.1459339), wk = 0.1111111 k( 44) = ( 0.5000000 1.0584755 0.1459339), wk = 0.0000000 k( 45) = ( 0.1666667 0.4811252 0.2918678), wk = 0.1111111 k( 46) = ( 0.5000000 1.0584755 0.2918678), wk = 0.0000000 k( 47) = ( 0.1666667 0.4811252 -0.4378018), wk = 0.0555556 k( 48) = ( 0.5000000 1.0584755 -0.4378018), wk = 0.0000000 k( 49) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0092593 k( 50) = ( 0.6666667 1.1547005 0.0000000), wk = 0.0000000 k( 51) = ( 0.3333333 0.5773503 0.1459339), wk = 0.0185185 k( 52) = ( 0.6666667 1.1547005 0.1459339), wk = 0.0000000 k( 53) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0185185 k( 54) = ( 0.6666667 1.1547005 0.2918678), wk = 0.0000000 k( 55) = ( 0.3333333 0.5773503 -0.4378018), wk = 0.0092593 k( 56) = ( 0.6666667 1.1547005 -0.4378018), wk = 0.0000000 k( 57) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0277778 k( 58) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0000000 k( 59) = ( -0.1666667 -0.2886751 -0.1459339), wk = 0.0555556 k( 60) = ( 0.1666667 0.2886751 -0.1459339), wk = 0.0000000 k( 61) = ( -0.1666667 -0.2886751 -0.2918678), wk = 0.0555556 k( 62) = ( 0.1666667 0.2886751 -0.2918678), wk = 0.0000000 k( 63) = ( -0.1666667 -0.2886751 0.4378018), wk = 0.0277778 k( 64) = ( 0.1666667 0.2886751 0.4378018), wk = 0.0000000 k( 65) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0555556 k( 66) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0000000 k( 67) = ( -0.1666667 -0.4811252 -0.1459339), wk = 0.1111111 k( 68) = ( 0.1666667 0.0962250 -0.1459339), wk = 0.0000000 k( 69) = ( -0.1666667 -0.4811252 -0.2918678), wk = 0.1111111 k( 70) = ( 0.1666667 0.0962250 -0.2918678), wk = 0.0000000 k( 71) = ( -0.1666667 -0.4811252 0.4378018), wk = 0.0555556 k( 72) = ( 0.1666667 0.0962250 0.4378018), wk = 0.0000000 k( 73) = ( -0.3333333 -0.5773503 0.0000000), wk = 0.0092593 k( 74) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 75) = ( -0.3333333 -0.5773503 -0.1459339), wk = 0.0185185 k( 76) = ( 0.0000000 0.0000000 -0.1459339), wk = 0.0000000 k( 77) = ( -0.3333333 -0.5773503 -0.2918678), wk = 0.0185185 k( 78) = ( 0.0000000 0.0000000 -0.2918678), wk = 0.0000000 k( 79) = ( -0.3333333 -0.5773503 0.4378018), wk = 0.0092593 k( 80) = ( 0.0000000 0.0000000 0.4378018), wk = 0.0000000 Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27) Estimated max dynamical RAM per process > 2.61MB The potential is recalculated from file : ./_ph0/MgB2.q_5/MgB2.save/charge-density.dat Starting wfc are 12 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 15.0 total cpu time spent up to now is 40.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev): -4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6202 k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev): 0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733 k = 0.0000 0.0000 0.1459 ( 829 PWs) bands (ev): -4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734 k = 0.3333 0.5774 0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev): -4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639 k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.0000 0.0000-0.4378 ( 830 PWs) bands (ev): -3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3717 k = 0.3333 0.5774-0.4378 ( 834 PWs) bands (ev): 1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932 k = 0.0000 0.1925 0.0000 ( 828 PWs) bands (ev): -4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614 k = 0.3333 0.7698 0.0000 ( 840 PWs) bands (ev): -1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013 k = 0.0000 0.1925 0.1459 ( 824 PWs) bands (ev): -4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675 k = 0.3333 0.7698 0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k = 0.0000 0.1925 0.2919 ( 832 PWs) bands (ev): -3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179 k = 0.3333 0.7698 0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.0000 0.1925-0.4378 ( 836 PWs) bands (ev): -3.1489 0.5073 6.3775 7.2876 12.7525 14.0596 16.1708 17.7204 k = 0.3333 0.7698-0.4378 ( 832 PWs) bands (ev): -0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518 k = 0.0000 0.3849 0.0000 ( 838 PWs) bands (ev): -2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909 k = 0.3333 0.9623 0.0000 ( 838 PWs) bands (ev): -2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909 k = 0.0000 0.3849 0.1459 ( 834 PWs) bands (ev): -2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059 k = 0.3333 0.9623 0.1459 ( 834 PWs) bands (ev): -2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059 k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev): -2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035 k = 0.3333 0.9623 0.2919 ( 835 PWs) bands (ev): -2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035 k = 0.0000 0.3849-0.4378 ( 840 PWs) bands (ev): -1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4609 k = 0.3333 0.9623-0.4378 ( 840 PWs) bands (ev): -1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4609 k = 0.0000-0.5774 0.0000 ( 848 PWs) bands (ev): -1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586 k = 0.3333 0.0000 0.0000 ( 846 PWs) bands (ev): -3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799 k = 0.0000-0.5774 0.1459 ( 848 PWs) bands (ev): -0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367 k = 0.3333 0.0000 0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k = 0.0000-0.5774 0.2919 ( 820 PWs) bands (ev): -0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519 k = 0.3333 0.0000 0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k = 0.0000-0.5774-0.4378 ( 820 PWs) bands (ev): 0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461 k = 0.3333 0.0000-0.4378 ( 842 PWs) bands (ev): -2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189 k = 0.1667 0.2887 0.0000 ( 846 PWs) bands (ev): -3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799 k = 0.5000 0.8660 0.0000 ( 848 PWs) bands (ev): -1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586 k = 0.1667 0.2887 0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k = 0.5000 0.8660 0.1459 ( 848 PWs) bands (ev): -0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367 k = 0.1667 0.2887 0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k = 0.5000 0.8660 0.2919 ( 820 PWs) bands (ev): -0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519 k = 0.1667 0.2887-0.4378 ( 842 PWs) bands (ev): -2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189 k = 0.5000 0.8660-0.4378 ( 820 PWs) bands (ev): 0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461 k = 0.1667 0.4811 0.0000 ( 840 PWs) bands (ev): -1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013 k = 0.5000 1.0585 0.0000 ( 840 PWs) bands (ev): -1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013 k = 0.1667 0.4811 0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k = 0.5000 1.0585 0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k = 0.1667 0.4811 0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.5000 1.0585 0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.1667 0.4811-0.4378 ( 832 PWs) bands (ev): -0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518 k = 0.5000 1.0585-0.4378 ( 832 PWs) bands (ev): -0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518 k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev): 0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733 k = 0.6667 1.1547 0.0000 ( 840 PWs) bands (ev): 0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733 k = 0.3333 0.5774 0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k = 0.6667 1.1547 0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.6667 1.1547 0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.3333 0.5774-0.4378 ( 834 PWs) bands (ev): 1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932 k = 0.6667 1.1547-0.4378 ( 834 PWs) bands (ev): 1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932 k =-0.1667-0.2887 0.0000 ( 846 PWs) bands (ev): -3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799 k = 0.1667 0.2887 0.0000 ( 846 PWs) bands (ev): -3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799 k =-0.1667-0.2887-0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k = 0.1667 0.2887-0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k =-0.1667-0.2887-0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k = 0.1667 0.2887-0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k =-0.1667-0.2887 0.4378 ( 842 PWs) bands (ev): -2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189 k = 0.1667 0.2887 0.4378 ( 842 PWs) bands (ev): -2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189 k =-0.1667-0.4811 0.0000 ( 840 PWs) bands (ev): -1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013 k = 0.1667 0.0962 0.0000 ( 828 PWs) bands (ev): -4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614 k =-0.1667-0.4811-0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k = 0.1667 0.0962-0.1459 ( 824 PWs) bands (ev): -4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675 k =-0.1667-0.4811-0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.1667 0.0962-0.2919 ( 832 PWs) bands (ev): -3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179 k =-0.1667-0.4811 0.4378 ( 832 PWs) bands (ev): -0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518 k = 0.1667 0.0962 0.4378 ( 836 PWs) bands (ev): -3.1489 0.5073 6.3775 7.2876 12.7525 14.0596 16.1708 17.7204 k =-0.3333-0.5774 0.0000 ( 840 PWs) bands (ev): 0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733 k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev): -4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6202 k =-0.3333-0.5774-0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k = 0.0000 0.0000-0.1459 ( 829 PWs) bands (ev): -4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734 k =-0.3333-0.5774-0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.0000 0.0000-0.2919 ( 842 PWs) bands (ev): -4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639 k =-0.3333-0.5774 0.4378 ( 834 PWs) bands (ev): 1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932 k = 0.0000 0.0000 0.4378 ( 830 PWs) bands (ev): -3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3717 the Fermi energy is 7.5995 ev Writing output data file MgB2.save bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207 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 1.1421 ) 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 0.8756 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 ) 3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 ) Computing dynamical matrix for q = ( 0.3333333 0.5773503 0.0000000 ) 12 Sym.Ops. (no q -> -q+G ) G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27) number of k points= 80 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ./B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 Mode symmetry, D_3h (-62m) point group: Atomic displacements: There are 6 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 1 modes -A''2 To be done Representation 6 2 modes -E'' To be done Alpha used in Ewald sum = 1.7000 PHONON : 6m26.48s CPU 6m34.64s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 395.5 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.625E-05 iter # 2 total cpu time : 396.4 secs av.it.: 7.4 thresh= 6.801E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-05 iter # 3 total cpu time : 397.3 secs av.it.: 6.7 thresh= 5.205E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.536E-09 iter # 4 total cpu time : 398.2 secs av.it.: 7.1 thresh= 6.735E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.680E-11 iter # 5 total cpu time : 399.0 secs av.it.: 6.8 thresh= 6.066E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.394E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 399.8 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.637E-08 iter # 2 total cpu time : 400.7 secs av.it.: 7.2 thresh= 1.279E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.367E-09 iter # 3 total cpu time : 401.6 secs av.it.: 6.5 thresh= 3.697E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.341E-12 iter # 4 total cpu time : 402.5 secs av.it.: 6.9 thresh= 2.311E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.593E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 404.0 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.340E-06 iter # 2 total cpu time : 406.1 secs av.it.: 8.4 thresh= 1.158E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.280E-06 iter # 3 total cpu time : 408.0 secs av.it.: 7.7 thresh= 1.811E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.613E-10 iter # 4 total cpu time : 410.0 secs av.it.: 8.1 thresh= 2.369E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.972E-11 iter # 5 total cpu time : 412.0 secs av.it.: 7.8 thresh= 7.728E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.873E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 413.8 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.202E-05 iter # 2 total cpu time : 415.9 secs av.it.: 8.4 thresh= 3.467E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.930E-05 iter # 3 total cpu time : 417.8 secs av.it.: 7.7 thresh= 5.413E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.386E-09 iter # 4 total cpu time : 419.8 secs av.it.: 7.6 thresh= 5.819E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.551E-11 iter # 5 total cpu time : 421.7 secs av.it.: 8.0 thresh= 5.959E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.890E-12 iter # 6 total cpu time : 423.7 secs av.it.: 7.8 thresh= 1.375E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.480E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 424.4 secs av.it.: 2.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.244E-08 iter # 2 total cpu time : 425.3 secs av.it.: 6.8 thresh= 1.801E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.624E-09 iter # 3 total cpu time : 426.2 secs av.it.: 6.8 thresh= 5.123E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.956E-12 iter # 4 total cpu time : 427.1 secs av.it.: 7.3 thresh= 2.637E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.374E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 8 9 Self-consistent Calculation iter # 1 total cpu time : 428.7 secs av.it.: 4.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.429E-07 iter # 2 total cpu time : 430.8 secs av.it.: 8.3 thresh= 6.655E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.333E-09 iter # 3 total cpu time : 432.8 secs av.it.: 8.1 thresh= 9.661E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.981E-11 iter # 4 total cpu time : 434.7 secs av.it.: 7.4 thresh= 6.310E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.365E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.333333333 0.577350269 0.000000000 2 -0.333333333 -0.577350269 0.000000000 Diagonalizing the dynamical matrix q = ( 0.333333333 0.577350269 0.000000000 ) ************************************************************************** freq ( 1) = 7.720168 [THz] = 257.517070 [cm-1] freq ( 2) = 8.647945 [THz] = 288.464390 [cm-1] freq ( 3) = 8.647945 [THz] = 288.464390 [cm-1] freq ( 4) = 14.090376 [THz] = 470.004342 [cm-1] freq ( 5) = 14.090376 [THz] = 470.004343 [cm-1] freq ( 6) = 19.868115 [THz] = 662.728977 [cm-1] freq ( 7) = 19.868115 [THz] = 662.728978 [cm-1] freq ( 8) = 19.921218 [THz] = 664.500308 [cm-1] freq ( 9) = 21.772905 [THz] = 726.265950 [cm-1] ************************************************************************** Mode symmetry, D_3h (-62m) point group: freq ( 1 - 1) = 257.5 [cm-1] --> A''2 freq ( 2 - 3) = 288.5 [cm-1] --> E' freq ( 4 - 5) = 470.0 [cm-1] --> E'' freq ( 6 - 7) = 662.7 [cm-1] --> E' freq ( 8 - 8) = 664.5 [cm-1] --> A'_2 freq ( 9 - 9) = 726.3 [cm-1] --> A'_1 Calculation of q = 0.3333333 0.5773503 0.2918678 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 151 6657 6657 1631 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069 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 1.142069 ) 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 0.875604 ) PseudoPot. # 1 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ./B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Mg 2.00 24.30500 Mg( 1.00) B 3.00 10.81100 B ( 1.00) 24 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 ) 3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 ) number of k points= 120 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27) Estimated max dynamical RAM per process > 2.61MB The potential is recalculated from file : ./_ph0/MgB2.q_6/MgB2.save/charge-density.dat Starting wfc are 12 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 15.5 total cpu time spent up to now is 49.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.5995 ev Writing output data file MgB2.save bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207 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 1.1421 ) 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 0.8756 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 ) 3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 ) Computing dynamical matrix for q = ( 0.3333333 0.5773503 0.2918678 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27) number of k points= 120 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ./B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 Mode symmetry, C_3v (3m) point group: Atomic displacements: There are 6 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_2 L_2 To be done Representation 4 2 modes -E L_3 To be done Representation 5 2 modes -E L_3 To be done Representation 6 2 modes -E L_3 To be done Alpha used in Ewald sum = 1.7000 PHONON : 7m13.56s CPU 7m23.47s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 444.7 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.056E-05 iter # 2 total cpu time : 446.2 secs av.it.: 7.7 thresh= 5.528E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-05 iter # 3 total cpu time : 447.6 secs av.it.: 7.2 thresh= 3.550E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.751E-09 iter # 4 total cpu time : 449.0 secs av.it.: 7.8 thresh= 4.184E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.860E-11 iter # 5 total cpu time : 450.4 secs av.it.: 7.2 thresh= 6.971E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.473E-12 iter # 6 total cpu time : 451.8 secs av.it.: 7.3 thresh= 1.214E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 452.9 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.749E-07 iter # 2 total cpu time : 454.3 secs av.it.: 7.8 thresh= 7.583E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.382E-07 iter # 3 total cpu time : 455.7 secs av.it.: 7.2 thresh= 4.880E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.700E-10 iter # 4 total cpu time : 457.1 secs av.it.: 7.2 thresh= 3.114E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.227E-12 iter # 5 total cpu time : 458.5 secs av.it.: 7.5 thresh= 3.038E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.369E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 459.7 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.629E-08 iter # 2 total cpu time : 461.1 secs av.it.: 7.7 thresh= 1.276E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.365E-09 iter # 3 total cpu time : 462.4 secs av.it.: 6.8 thresh= 3.694E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.228E-12 iter # 4 total cpu time : 463.8 secs av.it.: 7.3 thresh= 2.286E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.483E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 466.0 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.693E-07 iter # 2 total cpu time : 469.3 secs av.it.: 9.0 thresh= 6.077E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.077E-07 iter # 3 total cpu time : 472.3 secs av.it.: 8.3 thresh= 7.125E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.080E-09 iter # 4 total cpu time : 475.5 secs av.it.: 8.7 thresh= 6.388E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.468E-11 iter # 5 total cpu time : 478.6 secs av.it.: 8.4 thresh= 9.730E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.233E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 6 7 Self-consistent Calculation iter # 1 total cpu time : 481.2 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.609E-06 iter # 2 total cpu time : 484.5 secs av.it.: 9.2 thresh= 2.147E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.926E-06 iter # 3 total cpu time : 487.6 secs av.it.: 8.3 thresh= 2.632E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.458E-08 iter # 4 total cpu time : 490.7 secs av.it.: 8.7 thresh= 1.860E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.503E-10 iter # 5 total cpu time : 493.9 secs av.it.: 8.6 thresh= 1.226E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.294E-12 iter # 6 total cpu time : 496.9 secs av.it.: 8.3 thresh= 1.515E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.670E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 8 9 Self-consistent Calculation iter # 1 total cpu time : 499.6 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.436E-06 iter # 2 total cpu time : 502.9 secs av.it.: 9.2 thresh= 2.106E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.349E-06 iter # 3 total cpu time : 505.9 secs av.it.: 8.3 thresh= 2.520E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.293E-08 iter # 4 total cpu time : 509.1 secs av.it.: 8.7 thresh= 2.072E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.001E-10 iter # 5 total cpu time : 512.2 secs av.it.: 8.7 thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.184E-12 iter # 6 total cpu time : 515.3 secs av.it.: 8.3 thresh= 1.478E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.051E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.333333333 0.577350269 0.291867841 2 0.333333333 -0.577350269 -0.291867841 3 -0.333333333 -0.577350269 -0.291867841 4 -0.333333333 0.577350269 0.291867841 Diagonalizing the dynamical matrix q = ( 0.333333333 0.577350269 0.291867841 ) ************************************************************************** freq ( 1) = 7.736515 [THz] = 258.062372 [cm-1] freq ( 2) = 8.756644 [THz] = 292.090203 [cm-1] freq ( 3) = 8.756644 [THz] = 292.090203 [cm-1] freq ( 4) = 14.907603 [THz] = 497.264103 [cm-1] freq ( 5) = 14.907603 [THz] = 497.264104 [cm-1] freq ( 6) = 19.551073 [THz] = 652.153610 [cm-1] freq ( 7) = 19.996714 [THz] = 667.018570 [cm-1] freq ( 8) = 20.122108 [THz] = 671.201285 [cm-1] freq ( 9) = 20.122108 [THz] = 671.201285 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 1) = 258.1 [cm-1] --> A_1 L_1 freq ( 2 - 3) = 292.1 [cm-1] --> E L_3 freq ( 4 - 5) = 497.3 [cm-1] --> E L_3 freq ( 6 - 6) = 652.2 [cm-1] --> A_1 L_1 freq ( 7 - 7) = 667.0 [cm-1] --> A_2 L_2 freq ( 8 - 9) = 671.2 [cm-1] --> E L_3 init_run : 0.25s CPU 0.26s WALL ( 5 calls) electrons : 47.63s CPU 48.37s WALL ( 5 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 5 calls) potinit : 0.02s CPU 0.03s WALL ( 5 calls) Called by electrons: c_bands : 47.61s CPU 48.35s WALL ( 5 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 4.46s CPU 4.67s WALL ( 22464 calls) cegterg : 42.64s CPU 42.93s WALL ( 778 calls) Called by sum_band: Called by *egterg: h_psi : 355.58s CPU 359.34s WALL ( 198696 calls) g_psi : 0.43s CPU 0.43s WALL ( 11386 calls) cdiaghg : 2.16s CPU 2.15s WALL ( 12090 calls) Called by h_psi: h_psi:pot : 354.16s CPU 357.18s WALL ( 198696 calls) h_psi:calbec : 7.51s CPU 7.02s WALL ( 198696 calls) vloc_psi : 338.07s CPU 341.37s WALL ( 198696 calls) add_vuspsi : 8.31s CPU 8.14s WALL ( 198696 calls) General routines calbec : 14.42s CPU 13.93s WALL ( 402172 calls) fft : 0.57s CPU 0.60s WALL ( 1820 calls) ffts : 1.41s CPU 1.44s WALL ( 4506 calls) fftw : 379.74s CPU 383.81s WALL ( 1826954 calls) davcio : 3.07s CPU 4.54s WALL ( 100432 calls) PHONON : 8m24.19s CPU 8m35.43s WALL INITIALIZATION: phq_setup : 0.04s CPU 0.07s WALL ( 6 calls) phq_init : 1.51s CPU 1.56s WALL ( 6 calls) phq_init : 1.51s CPU 1.56s WALL ( 6 calls) set_drhoc : 0.49s CPU 0.49s WALL ( 18 calls) init_vloc : 0.02s CPU 0.02s WALL ( 6 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 6 calls) DYNAMICAL MATRIX: dynmat0 : 0.84s CPU 0.86s WALL ( 6 calls) phqscf : 454.10s CPU 464.14s WALL ( 6 calls) dynmatrix : 0.01s CPU 0.02s WALL ( 6 calls) phqscf : 454.10s CPU 464.14s WALL ( 6 calls) solve_linter : 452.05s CPU 461.69s WALL ( 42 calls) drhodv : 2.00s CPU 2.10s WALL ( 42 calls) dynmat0 : 0.84s CPU 0.86s WALL ( 6 calls) dynmat_us : 0.43s CPU 0.43s WALL ( 6 calls) d2ionq : 0.06s CPU 0.06s WALL ( 6 calls) dynmatcc : 0.35s CPU 0.35s WALL ( 6 calls) dynmat_us : 0.43s CPU 0.43s WALL ( 6 calls) phqscf : 454.10s CPU 464.14s WALL ( 6 calls) solve_linter : 452.05s CPU 461.69s WALL ( 42 calls) solve_linter : 452.05s CPU 461.69s WALL ( 42 calls) dvqpsi_us : 14.62s CPU 14.77s WALL ( 3420 calls) ortho : 2.74s CPU 2.76s WALL ( 20382 calls) cgsolve : 351.60s CPU 355.34s WALL ( 20382 calls) incdrhoscf : 39.92s CPU 41.45s WALL ( 20382 calls) vpsifft : 32.79s CPU 33.72s WALL ( 16962 calls) dv_of_drho : 0.37s CPU 0.38s WALL ( 292 calls) mix_pot : 0.19s CPU 0.63s WALL ( 236 calls) ef_shift : 0.04s CPU 0.26s WALL ( 32 calls) localdos : 0.32s CPU 0.33s WALL ( 6 calls) symdvscf : 1.51s CPU 1.51s WALL ( 236 calls) dvqpsi_us : 14.62s CPU 14.77s WALL ( 3420 calls) dvqpsi_us_on : 0.55s CPU 0.55s WALL ( 3420 calls) cgsolve : 351.60s CPU 355.34s WALL ( 20382 calls) ch_psi : 342.19s CPU 346.51s WALL ( 185828 calls) ch_psi : 342.19s CPU 346.51s WALL ( 185828 calls) h_psi : 355.58s CPU 359.34s WALL ( 198696 calls) last : 19.26s CPU 19.56s WALL ( 185828 calls) h_psi : 355.58s CPU 359.34s WALL ( 198696 calls) add_vuspsi : 8.31s CPU 8.14s WALL ( 198696 calls) incdrhoscf : 39.92s CPU 41.45s WALL ( 20382 calls) General routines calbec : 14.42s CPU 13.93s WALL ( 402172 calls) fft : 0.57s CPU 0.60s WALL ( 1820 calls) ffts : 1.41s CPU 1.44s WALL ( 4506 calls) fftw : 379.74s CPU 383.81s WALL ( 1826954 calls) davcio : 3.07s CPU 4.54s WALL ( 100432 calls) write_rec : 0.16s CPU 1.58s WALL ( 278 calls) PHONON : 8m24.19s CPU 8m35.43s WALL This run was terminated on: 21: 3:27 5Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=