Program PHONON v.5.3.0 starts on 12Apr2016 at 18:10:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Reading data from directory: ./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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 94 29 1664 1664 302 Max 97 97 31 1665 1665 305 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 ( 1665 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: ../../pp/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: ../../pp/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 : 0.87s CPU 0.97s WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 1.4 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.346E-07 Pert. # 1: Fermi energy shift (Ry) = -1.8070E-20 0.0000E+00 iter # 2 total cpu time : 1.8 secs av.it.: 7.0 thresh= 3.668E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.420E-09 Pert. # 1: Fermi energy shift (Ry) = 1.8070E-20 0.0000E+00 iter # 3 total cpu time : 2.3 secs av.it.: 6.6 thresh= 3.768E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.827E-11 Pert. # 1: Fermi energy shift (Ry) = -1.8070E-20 0.0000E+00 iter # 4 total cpu time : 2.7 secs av.it.: 5.8 thresh= 7.633E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.641E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 5.7824E-19 3.6734E-40 Pert. # 2: Fermi energy shift (Ry) = 4.3368E-19 -2.4489E-40 iter # 1 total cpu time : 3.5 secs av.it.: 4.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.514E-07 Pert. # 1: Fermi energy shift (Ry) = 5.7824E-19 -6.1224E-41 Pert. # 2: Fermi energy shift (Ry) = 5.7824E-19 4.5918E-41 iter # 2 total cpu time : 4.5 secs av.it.: 8.1 thresh= 6.719E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.903E-09 Pert. # 1: Fermi energy shift (Ry) = 2.8912E-19 -6.1224E-41 Pert. # 2: Fermi energy shift (Ry) = 7.9508E-19 -6.1224E-41 iter # 3 total cpu time : 5.5 secs av.it.: 8.2 thresh= 5.388E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.812E-11 Pert. # 1: Fermi energy shift (Ry) = 1.1565E-18 3.0612E-41 Pert. # 2: Fermi energy shift (Ry) = 2.8912E-19 -5.3571E-41 iter # 4 total cpu time : 6.4 secs av.it.: 7.3 thresh= 6.174E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.381E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 4 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 6.8 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.268E-07 Pert. # 1: Fermi energy shift (Ry) = -2.0680E-25 0.0000E+00 iter # 2 total cpu time : 7.2 secs av.it.: 6.7 thresh= 5.717E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.528E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 7.7 secs av.it.: 6.4 thresh= 2.744E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.724E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 8.1 secs av.it.: 6.2 thresh= 2.779E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.080E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 8.6 secs av.it.: 6.9 thresh= 1.039E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.767E-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 2.0062E-36 iter # 1 total cpu time : 9.0 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-05 Pert. # 1: Fermi energy shift (Ry) = -1.1029E-24 3.9183E-39 iter # 2 total cpu time : 9.4 secs av.it.: 6.6 thresh= 3.310E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.170E-06 Pert. # 1: Fermi energy shift (Ry) = 1.6544E-24 -7.8366E-39 iter # 3 total cpu time : 9.9 secs av.it.: 6.4 thresh= 1.473E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.511E-10 Pert. # 1: Fermi energy shift (Ry) = -5.5145E-25 -1.2245E-40 iter # 4 total cpu time : 10.3 secs av.it.: 6.1 thresh= 1.585E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.230E-12 Pert. # 1: Fermi energy shift (Ry) = -5.5145E-25 1.5306E-41 iter # 5 total cpu time : 10.7 secs av.it.: 6.4 thresh= 1.493E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.205E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 6 7 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 4.3082E-27 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -1.0771E-27 0.0000E+00 iter # 1 total cpu time : 11.3 secs av.it.: 2.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.186E-08 Pert. # 1: Fermi energy shift (Ry) = -2.0680E-25 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -6.8932E-26 0.0000E+00 iter # 2 total cpu time : 12.3 secs av.it.: 7.2 thresh= 1.089E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.308E-10 Pert. # 1: Fermi energy shift (Ry) = 5.1699E-26 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 3.0158E-26 0.0000E+00 iter # 3 total cpu time : 13.2 secs av.it.: 7.4 thresh= 2.882E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 1.7233E-26 0.0000E+00 iter # 4 total cpu time : 14.2 secs av.it.: 8.2 thresh= 1.283E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.901E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 8 9 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 1.7554E-36 Pert. # 2: Fermi energy shift (Ry) = -3.4466E-26 2.5077E-37 iter # 1 total cpu time : 15.0 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.841E-08 Pert. # 1: Fermi energy shift (Ry) = 7.7010E-26 6.8571E-39 Pert. # 2: Fermi energy shift (Ry) = -1.0394E-25 3.9183E-39 iter # 2 total cpu time : 16.0 secs av.it.: 7.8 thresh= 3.137E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.245E-10 Pert. # 1: Fermi energy shift (Ry) = -2.0680E-25 -1.2245E-40 Pert. # 2: Fermi energy shift (Ry) = 2.7573E-25 1.2245E-40 iter # 3 total cpu time : 16.9 secs av.it.: 6.6 thresh= 1.801E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.019E-11 Pert. # 1: Fermi energy shift (Ry) = -2.7573E-25 6.1224E-41 Pert. # 2: Fermi energy shift (Ry) = -1.3786E-25 3.0612E-41 iter # 4 total cpu time : 17.8 secs av.it.: 6.9 thresh= 5.495E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.799E-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) = -0.440618 [THz] = -14.697425 [cm-1] freq ( 2) = 0.767764 [THz] = 25.609852 [cm-1] freq ( 3) = 0.767764 [THz] = 25.609852 [cm-1] freq ( 4) = 9.853563 [THz] = 328.679474 [cm-1] freq ( 5) = 9.853563 [THz] = 328.679474 [cm-1] freq ( 6) = 11.430698 [THz] = 381.287058 [cm-1] freq ( 7) = 21.413270 [THz] = 714.269810 [cm-1] freq ( 8) = 25.419146 [THz] = 847.891447 [cm-1] freq ( 9) = 25.419146 [THz] = 847.891447 [cm-1] ************************************************************************** Mode symmetry, D_6h(6/mmm) point group: freq ( 1 - 1) = -14.7 [cm-1] --> A_2u I freq ( 2 - 3) = 25.6 [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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 94 30 1664 1664 320 Max 97 97 31 1665 1665 325 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: ../../pp/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: ../../pp/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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 222, 8) NL pseudopotentials 0.02 Mb ( 222, 6) Each V/rho on FFT grid 0.06 Mb ( 4032) Each G-vector array 0.01 Mb ( 1665) G-vector shells 0.00 Mb ( 348) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 222, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 6, 8) 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 3.6 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 = 0.0000 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 ( 1665 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: ../../pp/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: ../../pp/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_2 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 : 14.51s CPU 21.68s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 22.3 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.959E-03 iter # 2 total cpu time : 23.0 secs av.it.: 6.8 thresh= 5.440E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.262E-02 iter # 3 total cpu time : 23.6 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.102E-05 iter # 4 total cpu time : 24.3 secs av.it.: 6.9 thresh= 4.585E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.762E-07 iter # 5 total cpu time : 24.9 secs av.it.: 6.8 thresh= 6.901E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.921E-11 iter # 6 total cpu time : 25.6 secs av.it.: 6.9 thresh= 6.262E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.160E-12 iter # 7 total cpu time : 26.2 secs av.it.: 6.4 thresh= 1.470E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.646E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 26.8 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.103E-04 iter # 2 total cpu time : 27.5 secs av.it.: 6.8 thresh= 1.761E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.977E-03 iter # 3 total cpu time : 28.0 secs av.it.: 5.4 thresh= 7.731E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.012E-06 iter # 4 total cpu time : 28.7 secs av.it.: 6.6 thresh= 2.003E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.681E-08 iter # 5 total cpu time : 29.4 secs av.it.: 6.6 thresh= 2.585E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.337E-10 iter # 6 total cpu time : 30.1 secs av.it.: 7.0 thresh= 1.156E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.025E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 30.6 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.069E-07 iter # 2 total cpu time : 31.4 secs av.it.: 7.5 thresh= 4.548E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.797E-09 iter # 3 total cpu time : 32.1 secs av.it.: 7.7 thresh= 4.239E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.511E-10 iter # 4 total cpu time : 32.8 secs av.it.: 7.4 thresh= 2.124E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.905E-11 iter # 5 total cpu time : 33.5 secs av.it.: 7.3 thresh= 6.249E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.055E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 34.4 secs av.it.: 2.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.144E-08 iter # 2 total cpu time : 35.8 secs av.it.: 7.5 thresh= 1.069E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.560E-10 iter # 3 total cpu time : 37.2 secs av.it.: 7.5 thresh= 2.750E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.145E-12 iter # 4 total cpu time : 38.7 secs av.it.: 8.0 thresh= 1.465E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.528E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 6 7 Self-consistent Calculation iter # 1 total cpu time : 39.9 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.018E-08 iter # 2 total cpu time : 41.4 secs av.it.: 8.2 thresh= 3.003E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.300E-10 iter # 3 total cpu time : 42.8 secs av.it.: 7.2 thresh= 1.817E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.941E-11 iter # 4 total cpu time : 44.2 secs av.it.: 7.3 thresh= 5.423E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.639E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 8 9 Self-consistent Calculation iter # 1 total cpu time : 45.4 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.429E-07 iter # 2 total cpu time : 46.9 secs av.it.: 8.4 thresh= 6.655E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.130E-09 iter # 3 total cpu time : 48.5 secs av.it.: 8.4 thresh= 5.595E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.883E-11 iter # 4 total cpu time : 49.9 secs av.it.: 7.7 thresh= 6.232E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.751E-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) = 4.393955 [THz] = 146.566573 [cm-1] freq ( 2) = 4.393955 [THz] = 146.566573 [cm-1] freq ( 3) = 8.097455 [THz] = 270.102016 [cm-1] freq ( 4) = 8.097455 [THz] = 270.102016 [cm-1] freq ( 5) = 8.383205 [THz] = 279.633617 [cm-1] freq ( 6) = 12.541805 [THz] = 418.349588 [cm-1] freq ( 7) = 20.186792 [THz] = 673.358898 [cm-1] freq ( 8) = 24.290258 [THz] = 810.235791 [cm-1] freq ( 9) = 24.290258 [THz] = 810.235791 [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) = 279.6 [cm-1] --> A_1 freq ( 6 - 6) = 418.3 [cm-1] --> A_1 freq ( 7 - 7) = 673.4 [cm-1] --> B_2 freq ( 8 - 9) = 810.2 [cm-1] --> E_2 Calculation of q = 0.0000000 0.3849002 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 94 31 1664 1664 346 Max 97 97 32 1665 1665 351 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: ../../pp/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: ../../pp/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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 232, 8) NL pseudopotentials 0.02 Mb ( 232, 6) Each V/rho on FFT grid 0.06 Mb ( 4032) Each G-vector array 0.01 Mb ( 1665) G-vector shells 0.00 Mb ( 315) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 232, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 6, 8) 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 11.5 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 ( 1665 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: ../../pp/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: ../../pp/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 : 38.66s CPU 58.12s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 59.2 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.590E-04 iter # 2 total cpu time : 60.6 secs av.it.: 7.5 thresh= 1.261E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.709E-03 iter # 3 total cpu time : 61.8 secs av.it.: 6.0 thresh= 5.205E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.523E-07 iter # 4 total cpu time : 63.2 secs av.it.: 7.9 thresh= 5.023E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.092E-08 iter # 5 total cpu time : 64.6 secs av.it.: 7.6 thresh= 2.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.037E-09 iter # 6 total cpu time : 65.9 secs av.it.: 7.1 thresh= 3.221E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.827E-11 iter # 7 total cpu time : 67.2 secs av.it.: 7.0 thresh= 6.186E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 68.4 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.464E-04 iter # 2 total cpu time : 69.8 secs av.it.: 7.6 thresh= 2.337E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.127E-03 iter # 3 total cpu time : 71.0 secs av.it.: 6.0 thresh= 9.554E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.678E-06 iter # 4 total cpu time : 72.4 secs av.it.: 7.7 thresh= 2.163E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.357E-07 iter # 5 total cpu time : 73.8 secs av.it.: 7.8 thresh= 3.683E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.880E-09 iter # 6 total cpu time : 75.1 secs av.it.: 7.5 thresh= 5.366E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.322E-10 iter # 7 total cpu time : 76.4 secs av.it.: 7.2 thresh= 1.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.282E-10 iter # 8 total cpu time : 77.6 secs av.it.: 6.2 thresh= 1.812E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.048E-12 iter # 9 total cpu time : 78.9 secs av.it.: 7.2 thresh= 2.655E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.956E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 80.2 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.464E-04 iter # 2 total cpu time : 81.6 secs av.it.: 7.6 thresh= 2.337E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.127E-03 iter # 3 total cpu time : 82.8 secs av.it.: 6.0 thresh= 9.554E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.678E-06 iter # 4 total cpu time : 84.2 secs av.it.: 7.7 thresh= 2.163E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.357E-07 iter # 5 total cpu time : 85.6 secs av.it.: 7.8 thresh= 3.683E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.880E-09 iter # 6 total cpu time : 87.0 secs av.it.: 7.5 thresh= 5.366E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.322E-10 iter # 7 total cpu time : 88.2 secs av.it.: 7.2 thresh= 1.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.282E-10 iter # 8 total cpu time : 89.4 secs av.it.: 6.2 thresh= 1.812E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.048E-12 iter # 9 total cpu time : 90.8 secs av.it.: 7.2 thresh= 2.655E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.956E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 91.7 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.495E-08 iter # 2 total cpu time : 93.0 secs av.it.: 7.6 thresh= 2.344E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.031E-09 iter # 3 total cpu time : 94.4 secs av.it.: 7.4 thresh= 6.349E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.129E-10 iter # 4 total cpu time : 95.8 secs av.it.: 7.6 thresh= 1.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.202E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 97.0 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.405E-06 iter # 2 total cpu time : 98.4 secs av.it.: 7.8 thresh= 1.551E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.274E-07 iter # 3 total cpu time : 99.8 secs av.it.: 7.8 thresh= 3.569E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.626E-10 iter # 4 total cpu time : 101.2 secs av.it.: 7.6 thresh= 1.621E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.292E-12 iter # 5 total cpu time : 102.5 secs av.it.: 7.3 thresh= 2.508E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.607E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 103.7 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.405E-06 iter # 2 total cpu time : 105.1 secs av.it.: 7.8 thresh= 1.551E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.274E-07 iter # 3 total cpu time : 106.5 secs av.it.: 7.8 thresh= 3.569E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.626E-10 iter # 4 total cpu time : 107.9 secs av.it.: 7.6 thresh= 1.621E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.292E-12 iter # 5 total cpu time : 109.3 secs av.it.: 7.3 thresh= 2.508E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.607E-15 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 110.5 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-06 iter # 2 total cpu time : 111.9 secs av.it.: 7.9 thresh= 1.639E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-07 iter # 3 total cpu time : 113.3 secs av.it.: 7.6 thresh= 4.616E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.693E-10 iter # 4 total cpu time : 114.7 secs av.it.: 7.5 thresh= 1.641E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.879E-11 iter # 5 total cpu time : 116.0 secs av.it.: 7.2 thresh= 4.335E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.342E-14 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 117.1 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-06 iter # 2 total cpu time : 118.6 secs av.it.: 7.9 thresh= 1.639E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-07 iter # 3 total cpu time : 120.0 secs av.it.: 7.6 thresh= 4.616E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.693E-10 iter # 4 total cpu time : 121.4 secs av.it.: 7.5 thresh= 1.641E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.879E-11 iter # 5 total cpu time : 122.7 secs av.it.: 7.1 thresh= 4.335E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.342E-14 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 123.6 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.979E-08 iter # 2 total cpu time : 125.1 secs av.it.: 7.7 thresh= 2.996E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.596E-09 iter # 3 total cpu time : 126.5 secs av.it.: 7.5 thresh= 9.796E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.225E-10 iter # 4 total cpu time : 127.8 secs av.it.: 7.4 thresh= 2.055E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.410E-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) = 6.417548 [THz] = 214.066371 [cm-1] freq ( 2) = 6.793752 [THz] = 226.615166 [cm-1] freq ( 3) = 8.964103 [THz] = 299.010284 [cm-1] freq ( 4) = 10.851706 [THz] = 361.973956 [cm-1] freq ( 5) = 12.931838 [THz] = 431.359679 [cm-1] freq ( 6) = 17.231631 [THz] = 574.785343 [cm-1] freq ( 7) = 19.151206 [THz] = 638.815457 [cm-1] freq ( 8) = 19.975144 [THz] = 666.299089 [cm-1] freq ( 9) = 23.069631 [THz] = 769.520068 [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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 94 34 1664 1664 356 Max 97 97 35 1665 1665 357 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: ../../pp/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: ../../pp/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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 218, 8) NL pseudopotentials 0.02 Mb ( 218, 6) Each V/rho on FFT grid 0.06 Mb ( 4032) Each G-vector array 0.01 Mb ( 1665) G-vector shells 0.00 Mb ( 325) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 218, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 6, 8) 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 23.6 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 ( 1665 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: ../../pp/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: ../../pp/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 : 1m30.26s CPU 2m20.28s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 141.9 secs av.it.: 4.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.952E-05 iter # 2 total cpu time : 144.2 secs av.it.: 8.2 thresh= 4.419E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.190E-04 iter # 3 total cpu time : 146.2 secs av.it.: 7.0 thresh= 1.091E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.569E-07 iter # 4 total cpu time : 148.4 secs av.it.: 7.9 thresh= 5.069E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.296E-09 iter # 5 total cpu time : 150.6 secs av.it.: 7.8 thresh= 4.791E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.585E-11 iter # 6 total cpu time : 152.9 secs av.it.: 8.1 thresh= 6.771E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.714E-12 iter # 7 total cpu time : 155.2 secs av.it.: 8.5 thresh= 1.309E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.437E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 157.1 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.104E-05 iter # 2 total cpu time : 159.4 secs av.it.: 8.6 thresh= 6.406E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.867E-04 iter # 3 total cpu time : 161.3 secs av.it.: 7.2 thresh= 1.367E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.153E-06 iter # 4 total cpu time : 163.4 secs av.it.: 7.8 thresh= 2.038E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.775E-09 iter # 5 total cpu time : 165.6 secs av.it.: 8.6 thresh= 6.910E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.523E-10 iter # 6 total cpu time : 167.9 secs av.it.: 8.6 thresh= 1.234E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.075E-11 iter # 7 total cpu time : 170.1 secs av.it.: 8.2 thresh= 7.794E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.854E-12 iter # 8 total cpu time : 172.2 secs av.it.: 7.9 thresh= 3.139E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-11 iter # 9 total cpu time : 174.2 secs av.it.: 7.3 thresh= 3.953E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.996E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 176.1 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.491E-05 iter # 2 total cpu time : 178.5 secs av.it.: 8.7 thresh= 4.991E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.485E-05 iter # 3 total cpu time : 180.6 secs av.it.: 7.4 thresh= 9.211E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.768E-06 iter # 4 total cpu time : 182.8 secs av.it.: 7.7 thresh= 2.402E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.574E-09 iter # 5 total cpu time : 185.2 secs av.it.: 8.7 thresh= 6.763E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.264E-10 iter # 6 total cpu time : 187.5 secs av.it.: 8.5 thresh= 1.807E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.682E-11 iter # 7 total cpu time : 189.8 secs av.it.: 8.2 thresh= 8.765E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.724E-12 iter # 8 total cpu time : 192.1 secs av.it.: 8.3 thresh= 2.174E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.887E-11 iter # 9 total cpu time : 194.2 secs av.it.: 7.1 thresh= 4.345E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.919E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 196.2 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-04 iter # 2 total cpu time : 198.6 secs av.it.: 8.4 thresh= 1.050E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.557E-04 iter # 3 total cpu time : 200.6 secs av.it.: 7.1 thresh= 2.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.256E-06 iter # 4 total cpu time : 202.8 secs av.it.: 8.1 thresh= 1.502E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.076E-08 iter # 5 total cpu time : 205.0 secs av.it.: 8.5 thresh= 1.037E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.443E-10 iter # 6 total cpu time : 207.2 secs av.it.: 8.3 thresh= 2.333E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.476E-11 iter # 7 total cpu time : 209.4 secs av.it.: 8.2 thresh= 8.646E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.003E-11 iter # 8 total cpu time : 211.5 secs av.it.: 7.8 thresh= 4.476E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.131E-11 iter # 9 total cpu time : 213.5 secs av.it.: 7.3 thresh= 5.596E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-12 iter # 10 total cpu time : 215.6 secs av.it.: 7.9 thresh= 1.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.993E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 217.6 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-04 iter # 2 total cpu time : 219.9 secs av.it.: 8.4 thresh= 1.124E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.571E-04 iter # 3 total cpu time : 221.9 secs av.it.: 7.1 thresh= 2.752E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.059E-06 iter # 4 total cpu time : 224.1 secs av.it.: 8.1 thresh= 1.435E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.078E-08 iter # 5 total cpu time : 226.4 secs av.it.: 8.4 thresh= 1.038E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.321E-10 iter # 6 total cpu time : 228.7 secs av.it.: 8.2 thresh= 2.514E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.015E-11 iter # 7 total cpu time : 231.0 secs av.it.: 8.2 thresh= 8.375E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.213E-11 iter # 8 total cpu time : 233.2 secs av.it.: 8.0 thresh= 3.482E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.542E-11 iter # 9 total cpu time : 235.3 secs av.it.: 7.3 thresh= 5.042E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-12 iter # 10 total cpu time : 237.4 secs av.it.: 7.8 thresh= 1.253E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.126E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 239.1 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.441E-05 iter # 2 total cpu time : 241.3 secs av.it.: 8.2 thresh= 3.796E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.675E-05 iter # 3 total cpu time : 243.4 secs av.it.: 7.0 thresh= 9.836E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.706E-08 iter # 4 total cpu time : 245.7 secs av.it.: 8.2 thresh= 2.776E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.381E-09 iter # 5 total cpu time : 247.9 secs av.it.: 8.3 thresh= 3.716E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.757E-10 iter # 6 total cpu time : 250.1 secs av.it.: 8.1 thresh= 1.325E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.032E-11 iter # 7 total cpu time : 252.3 secs av.it.: 8.3 thresh= 4.508E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.079E-12 iter # 8 total cpu time : 254.5 secs av.it.: 7.9 thresh= 1.442E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.034E-13 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 255.8 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.213E-08 iter # 2 total cpu time : 258.0 secs av.it.: 7.8 thresh= 2.053E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.047E-09 iter # 3 total cpu time : 260.2 secs av.it.: 7.7 thresh= 5.520E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.901E-11 iter # 4 total cpu time : 262.5 secs av.it.: 8.0 thresh= 7.682E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.730E-13 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 264.3 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.093E-06 iter # 2 total cpu time : 266.5 secs av.it.: 8.2 thresh= 1.447E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.871E-08 iter # 3 total cpu time : 268.7 secs av.it.: 8.1 thresh= 2.978E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.460E-10 iter # 4 total cpu time : 270.8 secs av.it.: 7.9 thresh= 1.568E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.457E-12 iter # 5 total cpu time : 272.9 secs av.it.: 7.6 thresh= 2.336E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-15 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 274.7 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.093E-06 iter # 2 total cpu time : 277.1 secs av.it.: 8.2 thresh= 1.447E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.871E-08 iter # 3 total cpu time : 279.3 secs av.it.: 8.1 thresh= 2.978E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.460E-10 iter # 4 total cpu time : 281.5 secs av.it.: 7.9 thresh= 1.568E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.457E-12 iter # 5 total cpu time : 283.5 secs av.it.: 7.6 thresh= 2.336E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-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) = 7.236815 [THz] = 241.394180 [cm-1] freq ( 2) = 7.522077 [THz] = 250.909467 [cm-1] freq ( 3) = 8.590981 [THz] = 286.564267 [cm-1] freq ( 4) = 12.591018 [THz] = 419.991147 [cm-1] freq ( 5) = 12.715104 [THz] = 424.130204 [cm-1] freq ( 6) = 17.647489 [THz] = 588.656855 [cm-1] freq ( 7) = 18.646900 [THz] = 621.993642 [cm-1] freq ( 8) = 19.930822 [THz] = 664.820659 [cm-1] freq ( 9) = 23.958453 [THz] = 799.167954 [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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 94 37 1664 1664 395 Max 97 97 38 1665 1665 396 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: ../../pp/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: ../../pp/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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 224, 8) NL pseudopotentials 0.02 Mb ( 224, 6) Each V/rho on FFT grid 0.06 Mb ( 4032) Each G-vector array 0.01 Mb ( 1665) G-vector shells 0.00 Mb ( 336) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 224, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 6, 8) 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 27.4 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 ( 1665 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: ../../pp/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: ../../pp/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 : 3m 1.90s CPU 4m47.26s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 287.8 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.300E-05 iter # 2 total cpu time : 288.5 secs av.it.: 7.4 thresh= 6.558E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.520E-05 iter # 3 total cpu time : 289.2 secs av.it.: 6.8 thresh= 5.019E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.215E-09 iter # 4 total cpu time : 289.9 secs av.it.: 7.1 thresh= 6.492E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.406E-11 iter # 5 total cpu time : 290.5 secs av.it.: 6.9 thresh= 5.836E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.937E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 291.0 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-08 iter # 2 total cpu time : 291.7 secs av.it.: 7.2 thresh= 1.232E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.266E-09 iter # 3 total cpu time : 292.3 secs av.it.: 6.5 thresh= 3.559E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.968E-12 iter # 4 total cpu time : 292.9 secs av.it.: 6.9 thresh= 2.229E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.126E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 293.9 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.246E-06 iter # 2 total cpu time : 295.4 secs av.it.: 8.4 thresh= 1.116E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.050E-06 iter # 3 total cpu time : 296.7 secs av.it.: 7.7 thresh= 1.746E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.219E-10 iter # 4 total cpu time : 298.1 secs av.it.: 8.1 thresh= 2.285E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.546E-11 iter # 5 total cpu time : 299.5 secs av.it.: 7.8 thresh= 7.447E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.454E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 300.7 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.118E-05 iter # 2 total cpu time : 302.2 secs av.it.: 8.5 thresh= 3.344E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.724E-05 iter # 3 total cpu time : 303.6 secs av.it.: 7.7 thresh= 5.220E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.146E-09 iter # 4 total cpu time : 305.0 secs av.it.: 7.7 thresh= 5.609E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.312E-11 iter # 5 total cpu time : 306.4 secs av.it.: 8.0 thresh= 5.755E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.763E-12 iter # 6 total cpu time : 307.8 secs av.it.: 7.9 thresh= 1.328E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.258E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 308.2 secs av.it.: 2.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.016E-08 iter # 2 total cpu time : 308.9 secs av.it.: 6.9 thresh= 1.737E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.440E-09 iter # 3 total cpu time : 309.5 secs av.it.: 6.8 thresh= 4.940E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.468E-12 iter # 4 total cpu time : 310.2 secs av.it.: 7.3 thresh= 2.543E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.997E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 8 9 Self-consistent Calculation iter # 1 total cpu time : 311.2 secs av.it.: 4.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.118E-07 iter # 2 total cpu time : 312.7 secs av.it.: 8.3 thresh= 6.417E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.671E-09 iter # 3 total cpu time : 314.1 secs av.it.: 8.1 thresh= 9.312E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.599E-11 iter # 4 total cpu time : 315.4 secs av.it.: 7.5 thresh= 5.999E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.207E-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] = 257.517078 [cm-1] freq ( 2) = 8.647946 [THz] = 288.464414 [cm-1] freq ( 3) = 8.647946 [THz] = 288.464414 [cm-1] freq ( 4) = 14.090351 [THz] = 470.003514 [cm-1] freq ( 5) = 14.090351 [THz] = 470.003514 [cm-1] freq ( 6) = 19.868126 [THz] = 662.729342 [cm-1] freq ( 7) = 19.868126 [THz] = 662.729342 [cm-1] freq ( 8) = 19.921217 [THz] = 664.500281 [cm-1] freq ( 9) = 21.772893 [THz] = 726.265538 [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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 94 37 1664 1664 407 Max 97 97 38 1665 1665 408 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: ../../pp/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: ../../pp/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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 234, 8) NL pseudopotentials 0.02 Mb ( 234, 6) Each V/rho on FFT grid 0.06 Mb ( 4032) Each G-vector array 0.01 Mb ( 1665) G-vector shells 0.00 Mb ( 312) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 234, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 6, 8) 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 32.8 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 ( 1665 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: ../../pp/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: ../../pp/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 : 3m23.35s CPU 5m21.06s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 321.9 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.842E-05 iter # 2 total cpu time : 323.0 secs av.it.: 7.7 thresh= 5.331E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.172E-05 iter # 3 total cpu time : 324.0 secs av.it.: 7.3 thresh= 3.423E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.627E-09 iter # 4 total cpu time : 325.1 secs av.it.: 7.8 thresh= 4.033E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.502E-11 iter # 5 total cpu time : 326.1 secs av.it.: 7.3 thresh= 6.710E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.362E-12 iter # 6 total cpu time : 327.1 secs av.it.: 7.4 thresh= 1.167E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.878E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 327.8 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.346E-07 iter # 2 total cpu time : 328.9 secs av.it.: 7.8 thresh= 7.312E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.214E-07 iter # 3 total cpu time : 329.9 secs av.it.: 7.2 thresh= 4.706E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.019E-10 iter # 4 total cpu time : 330.9 secs av.it.: 7.3 thresh= 3.003E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.576E-12 iter # 5 total cpu time : 332.0 secs av.it.: 7.6 thresh= 2.928E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.272E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 332.8 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.510E-08 iter # 2 total cpu time : 333.9 secs av.it.: 7.7 thresh= 1.229E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-09 iter # 3 total cpu time : 334.8 secs av.it.: 6.8 thresh= 3.555E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.863E-12 iter # 4 total cpu time : 335.8 secs av.it.: 7.3 thresh= 2.205E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.025E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 337.3 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.434E-07 iter # 2 total cpu time : 339.7 secs av.it.: 9.1 thresh= 5.860E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.721E-07 iter # 3 total cpu time : 341.9 secs av.it.: 8.4 thresh= 6.871E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.794E-09 iter # 4 total cpu time : 344.2 secs av.it.: 8.7 thresh= 6.160E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.804E-11 iter # 5 total cpu time : 346.4 secs av.it.: 8.5 thresh= 9.383E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.147E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 6 7 Self-consistent Calculation iter # 1 total cpu time : 348.3 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.286E-06 iter # 2 total cpu time : 350.7 secs av.it.: 9.2 thresh= 2.070E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.440E-06 iter # 3 total cpu time : 352.9 secs av.it.: 8.4 thresh= 2.538E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.215E-08 iter # 4 total cpu time : 355.3 secs av.it.: 8.7 thresh= 1.793E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.394E-10 iter # 5 total cpu time : 357.7 secs av.it.: 8.7 thresh= 1.181E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.110E-12 iter # 6 total cpu time : 360.0 secs av.it.: 8.3 thresh= 1.453E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.296E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 8 9 Self-consistent Calculation iter # 1 total cpu time : 361.8 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.125E-06 iter # 2 total cpu time : 364.3 secs av.it.: 9.2 thresh= 2.031E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.903E-06 iter # 3 total cpu time : 366.4 secs av.it.: 8.4 thresh= 2.430E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.991E-08 iter # 4 total cpu time : 368.7 secs av.it.: 8.7 thresh= 1.998E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.256E-11 iter # 5 total cpu time : 371.0 secs av.it.: 8.7 thresh= 9.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.005E-12 iter # 6 total cpu time : 373.2 secs av.it.: 8.3 thresh= 1.416E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.844E-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] = 258.062364 [cm-1] freq ( 2) = 8.756644 [THz] = 292.090199 [cm-1] freq ( 3) = 8.756644 [THz] = 292.090199 [cm-1] freq ( 4) = 14.907600 [THz] = 497.264024 [cm-1] freq ( 5) = 14.907600 [THz] = 497.264025 [cm-1] freq ( 6) = 19.551061 [THz] = 652.153191 [cm-1] freq ( 7) = 19.996713 [THz] = 667.018540 [cm-1] freq ( 8) = 20.122139 [THz] = 671.202300 [cm-1] freq ( 9) = 20.122139 [THz] = 671.202301 [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 : 0.10s CPU 0.12s WALL ( 5 calls) electrons : 21.44s CPU 31.69s WALL ( 5 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 5 calls) potinit : 0.01s CPU 0.03s WALL ( 5 calls) Called by electrons: c_bands : 21.42s CPU 31.67s WALL ( 5 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 1.31s CPU 1.28s WALL ( 22464 calls) cegterg : 19.31s CPU 28.50s WALL ( 778 calls) Called by sum_band: Called by *egterg: h_psi : 14.88s CPU 21.98s WALL ( 12868 calls) g_psi : 0.30s CPU 0.31s WALL ( 11386 calls) cdiaghg : 3.25s CPU 4.49s WALL ( 12090 calls) Called by h_psi: add_vuspsi : 3.12s CPU 3.35s WALL ( 199482 calls) General routines calbec : 11.49s CPU 28.81s WALL ( 403744 calls) fft : 0.25s CPU 0.40s WALL ( 1820 calls) ffts : 0.54s CPU 0.86s WALL ( 4506 calls) fftw : 167.72s CPU 249.08s WALL ( 1831982 calls) davcio : 0.44s CPU 2.33s WALL ( 100432 calls) Parallel routines fft_scatter : 40.65s CPU 117.04s WALL ( 1838308 calls) PHONON : 3m55.76s CPU 6m13.24s WALL INITIALIZATION: phq_setup : 0.05s CPU 0.06s WALL ( 6 calls) phq_init : 0.37s CPU 0.59s WALL ( 6 calls) phq_init : 0.37s CPU 0.59s WALL ( 6 calls) set_drhoc : 0.08s CPU 0.08s WALL ( 18 calls) init_vloc : 0.01s CPU 0.01s WALL ( 6 calls) init_us_1 : 0.01s CPU 0.02s WALL ( 6 calls) DYNAMICAL MATRIX: dynmat0 : 0.20s CPU 0.33s WALL ( 6 calls) phqscf : 211.80s CPU 338.58s WALL ( 6 calls) dynmatrix : 0.01s CPU 0.02s WALL ( 6 calls) phqscf : 211.80s CPU 338.58s WALL ( 6 calls) solve_linter : 210.80s CPU 336.75s WALL ( 42 calls) drhodv : 0.91s CPU 1.69s WALL ( 42 calls) dynmat0 : 0.20s CPU 0.33s WALL ( 6 calls) dynmat_us : 0.13s CPU 0.25s WALL ( 6 calls) d2ionq : 0.01s CPU 0.01s WALL ( 6 calls) dynmatcc : 0.06s CPU 0.06s WALL ( 6 calls) dynmat_us : 0.13s CPU 0.25s WALL ( 6 calls) phqscf : 211.80s CPU 338.58s WALL ( 6 calls) solve_linter : 210.80s CPU 336.75s WALL ( 42 calls) solve_linter : 210.80s CPU 336.75s WALL ( 42 calls) dvqpsi_us : 6.08s CPU 8.82s WALL ( 3420 calls) ortho : 1.24s CPU 2.31s WALL ( 20382 calls) cgsolve : 165.23s CPU 269.88s WALL ( 20382 calls) incdrhoscf : 18.33s CPU 26.88s WALL ( 20382 calls) vpsifft : 14.64s CPU 21.14s WALL ( 16962 calls) dv_of_drho : 0.13s CPU 0.17s WALL ( 292 calls) mix_pot : 0.13s CPU 0.33s WALL ( 236 calls) ef_shift : 0.01s CPU 0.03s WALL ( 32 calls) localdos : 0.12s CPU 0.16s WALL ( 6 calls) psymdvscf : 2.58s CPU 2.73s WALL ( 236 calls) dvqpsi_us : 6.08s CPU 8.82s WALL ( 3420 calls) dvqpsi_us_on : 0.15s CPU 0.17s WALL ( 3420 calls) cgsolve : 165.23s CPU 269.88s WALL ( 20382 calls) ch_psi : 154.18s CPU 238.76s WALL ( 186614 calls) ch_psi : 154.18s CPU 238.76s WALL ( 186614 calls) h_psiq : 140.31s CPU 207.84s WALL ( 186614 calls) last : 13.20s CPU 30.04s WALL ( 186614 calls) h_psiq : 140.31s CPU 207.84s WALL ( 186614 calls) firstfft : 62.81s CPU 93.04s WALL ( 659466 calls) secondfft : 62.09s CPU 90.45s WALL ( 659466 calls) add_vuspsi : 3.12s CPU 3.35s WALL ( 199482 calls) incdrhoscf : 18.33s CPU 26.88s WALL ( 20382 calls) General routines calbec : 11.49s CPU 28.81s WALL ( 403744 calls) fft : 0.25s CPU 0.40s WALL ( 1820 calls) ffts : 0.54s CPU 0.86s WALL ( 4506 calls) fftw : 167.72s CPU 249.08s WALL ( 1831982 calls) davcio : 0.44s CPU 2.33s WALL ( 100432 calls) write_rec : 0.34s CPU 0.57s WALL ( 278 calls) PHONON : 3m55.76s CPU 6m13.24s WALL This run was terminated on: 18:16:54 12Apr2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=